Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M062X_opt_diMethylformamide.com Output=Isavuconazole_GALJUC_2113413_M062X_opt_diMethylformamide.log Initial command: /opt/g16/l1.exe "/tmp/Gau-42163.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= 42165. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 9-Jan-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # m062x/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=n,n-diMethylformamide) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=148,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=148/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=148,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=148/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -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 : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01066 SCF Done: E(RM062X) = -1794.88230687 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97235 -25.28156 -25.27019 -19.64731 -14.85500 Alpha occ. eigenvalues -- -14.79194 -14.78410 -14.77495 -14.75742 -10.64728 Alpha occ. eigenvalues -- -10.64320 -10.63700 -10.63561 -10.61943 -10.60501 Alpha occ. eigenvalues -- -10.60228 -10.60212 -10.60159 -10.59708 -10.59437 Alpha occ. eigenvalues -- -10.58732 -10.58240 -10.58078 -10.57979 -10.57928 Alpha occ. eigenvalues -- -10.57339 -10.57224 -10.57063 -10.56952 -10.56805 Alpha occ. eigenvalues -- -10.54512 -8.31858 -6.23826 -6.23602 -6.23421 Alpha occ. eigenvalues -- -1.37702 -1.37144 -1.20466 -1.16589 -1.09605 Alpha occ. eigenvalues -- -1.02627 -1.01764 -0.98832 -0.98739 -0.95242 Alpha occ. eigenvalues -- -0.92974 -0.90986 -0.90138 -0.87693 -0.86572 Alpha occ. eigenvalues -- -0.85872 -0.83926 -0.82588 -0.76800 -0.74821 Alpha occ. eigenvalues -- -0.73203 -0.72523 -0.71481 -0.71292 -0.69399 Alpha occ. eigenvalues -- -0.68143 -0.67329 -0.64306 -0.64040 -0.62830 Alpha occ. eigenvalues -- -0.62150 -0.61844 -0.60273 -0.59633 -0.58279 Alpha occ. eigenvalues -- -0.57637 -0.56823 -0.56402 -0.55271 -0.54323 Alpha occ. eigenvalues -- -0.53638 -0.53357 -0.52937 -0.52293 -0.51641 Alpha occ. eigenvalues -- -0.50849 -0.50599 -0.50363 -0.49499 -0.49236 Alpha occ. eigenvalues -- -0.48578 -0.47827 -0.47356 -0.47001 -0.46442 Alpha occ. eigenvalues -- -0.45278 -0.45075 -0.44434 -0.43828 -0.43311 Alpha occ. eigenvalues -- -0.42966 -0.42420 -0.42185 -0.41198 -0.40864 Alpha occ. eigenvalues -- -0.40682 -0.40280 -0.37415 -0.35756 -0.35693 Alpha occ. eigenvalues -- -0.35408 -0.34976 -0.34416 -0.32732 -0.32263 Alpha occ. eigenvalues -- -0.32002 -0.29971 -0.28332 Alpha virt. eigenvalues -- -0.03440 0.00078 0.00949 0.01765 0.02978 Alpha virt. eigenvalues -- 0.04812 0.05034 0.07517 0.07716 0.09757 Alpha virt. eigenvalues -- 0.11847 0.12676 0.13599 0.14275 0.14691 Alpha virt. eigenvalues -- 0.15680 0.16483 0.16975 0.17373 0.17902 Alpha virt. eigenvalues -- 0.18915 0.19099 0.19697 0.19979 0.20732 Alpha virt. eigenvalues -- 0.21025 0.21242 0.21825 0.22082 0.22360 Alpha virt. eigenvalues -- 0.22661 0.23275 0.23903 0.24472 0.25262 Alpha virt. eigenvalues -- 0.26259 0.26688 0.27035 0.27886 0.28581 Alpha virt. eigenvalues -- 0.28733 0.29735 0.30500 0.30944 0.32314 Alpha virt. eigenvalues -- 0.32693 0.33556 0.34061 0.34375 0.35851 Alpha virt. eigenvalues -- 0.36584 0.36828 0.38059 0.38912 0.40285 Alpha virt. eigenvalues -- 0.40773 0.42709 0.43150 0.43912 0.44582 Alpha virt. eigenvalues -- 0.47750 0.47994 0.48863 0.50468 0.51959 Alpha virt. eigenvalues -- 0.52993 0.53536 0.54036 0.54574 0.55427 Alpha virt. eigenvalues -- 0.55971 0.56875 0.57185 0.57293 0.57908 Alpha virt. eigenvalues -- 0.58332 0.59041 0.59185 0.60156 0.60729 Alpha virt. eigenvalues -- 0.60960 0.61655 0.61922 0.62383 0.62603 Alpha virt. eigenvalues -- 0.62812 0.63182 0.63308 0.63936 0.64223 Alpha virt. eigenvalues -- 0.64676 0.64993 0.65384 0.66283 0.66938 Alpha virt. eigenvalues -- 0.67893 0.68270 0.69496 0.69735 0.69979 Alpha virt. eigenvalues -- 0.70277 0.71092 0.71500 0.72561 0.73454 Alpha virt. eigenvalues -- 0.74369 0.74615 0.75045 0.76173 0.77205 Alpha virt. eigenvalues -- 0.77317 0.78149 0.78597 0.79935 0.81062 Alpha virt. eigenvalues -- 0.81388 0.81959 0.82548 0.82938 0.83328 Alpha virt. eigenvalues -- 0.83722 0.84071 0.84501 0.85124 0.85812 Alpha virt. eigenvalues -- 0.86592 0.86906 0.87083 0.87578 0.88409 Alpha virt. eigenvalues -- 0.88847 0.89111 0.89363 0.89985 0.90713 Alpha virt. eigenvalues -- 0.91295 0.91778 0.92276 0.92759 0.92823 Alpha virt. eigenvalues -- 0.93487 0.94136 0.94679 0.95367 0.96028 Alpha virt. eigenvalues -- 0.96798 0.97028 0.97948 0.98537 0.98785 Alpha virt. eigenvalues -- 0.99594 1.00476 1.00705 1.02225 1.03375 Alpha virt. eigenvalues -- 1.03979 1.05015 1.05766 1.06007 1.06537 Alpha virt. eigenvalues -- 1.07854 1.09617 1.10591 1.12311 1.13857 Alpha virt. eigenvalues -- 1.14671 1.15041 1.15287 1.16381 1.17388 Alpha virt. eigenvalues -- 1.17851 1.19592 1.20087 1.21372 1.21579 Alpha virt. eigenvalues -- 1.23142 1.23832 1.24977 1.25441 1.27106 Alpha virt. eigenvalues -- 1.28199 1.29070 1.29337 1.30765 1.31195 Alpha virt. eigenvalues -- 1.32148 1.33071 1.34380 1.35366 1.36526 Alpha virt. eigenvalues -- 1.37492 1.38024 1.39034 1.40014 1.40870 Alpha virt. eigenvalues -- 1.41576 1.41781 1.42537 1.43252 1.43581 Alpha virt. eigenvalues -- 1.43747 1.44135 1.44869 1.45200 1.46825 Alpha virt. eigenvalues -- 1.47343 1.47745 1.48837 1.50041 1.51239 Alpha virt. eigenvalues -- 1.51449 1.52579 1.54240 1.54814 1.55082 Alpha virt. eigenvalues -- 1.55881 1.56379 1.56879 1.58264 1.59283 Alpha virt. eigenvalues -- 1.59566 1.61702 1.63498 1.63816 1.66099 Alpha virt. eigenvalues -- 1.68290 1.70376 1.71171 1.71861 1.73303 Alpha virt. eigenvalues -- 1.73868 1.77333 1.79540 1.79736 1.80058 Alpha virt. eigenvalues -- 1.80596 1.81712 1.82050 1.83448 1.84242 Alpha virt. eigenvalues -- 1.84470 1.85084 1.86236 1.87237 1.87765 Alpha virt. eigenvalues -- 1.87967 1.89030 1.89545 1.90255 1.90496 Alpha virt. eigenvalues -- 1.91476 1.91834 1.92909 1.94402 1.95221 Alpha virt. eigenvalues -- 1.96412 1.96512 1.97040 1.97794 1.97911 Alpha virt. eigenvalues -- 1.98357 1.98704 1.99520 1.99883 2.00550 Alpha virt. eigenvalues -- 2.00917 2.00938 2.01812 2.02474 2.02985 Alpha virt. eigenvalues -- 2.04769 2.05371 2.05620 2.07018 2.08888 Alpha virt. eigenvalues -- 2.09353 2.09981 2.10710 2.11150 2.11709 Alpha virt. eigenvalues -- 2.13139 2.13806 2.14051 2.15064 2.15475 Alpha virt. eigenvalues -- 2.15796 2.17451 2.18502 2.19249 2.20172 Alpha virt. eigenvalues -- 2.20415 2.21734 2.24153 2.25707 2.26198 Alpha virt. eigenvalues -- 2.26410 2.27362 2.28293 2.29757 2.30287 Alpha virt. eigenvalues -- 2.30842 2.31398 2.31727 2.32519 2.33364 Alpha virt. eigenvalues -- 2.33964 2.35372 2.35603 2.36387 2.36734 Alpha virt. eigenvalues -- 2.37754 2.38260 2.38907 2.39714 2.40440 Alpha virt. eigenvalues -- 2.41965 2.42258 2.43115 2.43523 2.44161 Alpha virt. eigenvalues -- 2.44888 2.46055 2.46981 2.47101 2.48428 Alpha virt. eigenvalues -- 2.49969 2.51030 2.51710 2.51889 2.52608 Alpha virt. eigenvalues -- 2.53207 2.54053 2.54729 2.55373 2.56335 Alpha virt. eigenvalues -- 2.57771 2.58988 2.60056 2.60355 2.60705 Alpha virt. eigenvalues -- 2.61350 2.61912 2.64001 2.64833 2.65175 Alpha virt. eigenvalues -- 2.66142 2.66634 2.67232 2.67567 2.67714 Alpha virt. eigenvalues -- 2.68252 2.70678 2.71042 2.71622 2.72135 Alpha virt. eigenvalues -- 2.73918 2.75038 2.76433 2.77435 2.77872 Alpha virt. eigenvalues -- 2.79059 2.79283 2.81673 2.82984 2.84609 Alpha virt. eigenvalues -- 2.85206 2.85632 2.86369 2.87581 2.89123 Alpha virt. eigenvalues -- 2.90465 2.92227 2.92698 2.94071 2.95914 Alpha virt. eigenvalues -- 2.97394 2.98058 3.02941 3.04359 3.05415 Alpha virt. eigenvalues -- 3.07055 3.07970 3.09299 3.11622 3.14172 Alpha virt. eigenvalues -- 3.16931 3.17521 3.18655 3.19572 3.21369 Alpha virt. eigenvalues -- 3.22197 3.23863 3.26169 3.28632 3.31912 Alpha virt. eigenvalues -- 3.35176 3.36093 3.37491 3.38822 3.44759 Alpha virt. eigenvalues -- 3.45597 3.46774 3.47551 3.48937 3.50582 Alpha virt. eigenvalues -- 3.50745 3.56989 3.58189 3.78037 3.79100 Alpha virt. eigenvalues -- 3.82649 4.00261 4.04871 4.06650 4.07540 Alpha virt. eigenvalues -- 4.11132 4.12944 4.14285 4.16602 4.17079 Alpha virt. eigenvalues -- 4.19707 4.24006 4.26847 4.28089 4.32066 Alpha virt. eigenvalues -- 4.35006 4.39823 4.41698 4.43524 4.45156 Alpha virt. eigenvalues -- 4.46731 4.48501 4.54587 4.64538 4.65258 Alpha virt. eigenvalues -- 4.69862 4.76566 4.87952 4.91499 5.33526 Alpha virt. eigenvalues -- 5.77741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.269679 -0.000076 0.000000 -0.000311 -0.000010 -0.000003 2 F -0.000076 9.110333 0.000000 0.000019 -0.000033 -0.000001 3 F 0.000000 0.000000 9.102575 0.000000 -0.000000 -0.000000 4 O -0.000311 0.000019 0.000000 8.263019 -0.004107 0.002490 5 N -0.000010 -0.000033 -0.000000 -0.004107 6.771829 0.286829 6 N -0.000003 -0.000001 -0.000000 0.002490 0.286829 6.792076 7 N -0.000000 -0.000000 0.000000 -0.000086 -0.084517 -0.072047 8 N -0.087033 -0.000000 0.000000 -0.013804 0.000000 -0.000056 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000460 -0.127574 0.483878 11 C 0.000000 0.000019 -0.000002 0.001027 0.382351 -0.110399 12 C 0.001426 -0.006925 0.000000 -0.060113 0.238637 -0.053872 13 C 0.001435 0.003275 -0.000031 0.232564 -0.057103 -0.002766 14 C -0.057348 -0.008473 0.000000 -0.054165 0.004272 -0.000009 15 C 0.000202 -0.000058 -0.000000 -0.006270 -0.000105 0.000000 16 C 0.333130 0.000275 -0.000000 -0.008141 0.000080 -0.000041 17 C 0.319930 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.080161 0.000000 0.000000 0.000429 -0.000001 -0.000005 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003907 -0.000000 -0.000000 0.000066 -0.000000 -0.000003 21 C 0.000227 -0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000015 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000045 0.000000 -0.000000 -0.000090 0.000000 0.000003 26 C -0.000198 -0.064175 0.003431 -0.055020 -0.005827 0.000023 27 C 0.000004 0.002699 -0.040301 -0.009349 0.000690 0.000022 28 C 0.000000 -0.000024 0.284983 0.000660 0.000003 0.000002 29 C 0.000000 0.002763 -0.044762 -0.000007 0.000020 0.000000 30 C -0.000001 -0.043855 0.003201 -0.000059 0.000002 0.000001 31 C -0.000029 0.279508 0.000139 0.002888 -0.001209 -0.000010 32 H 0.000000 -0.000000 -0.000000 0.000004 0.005303 -0.047251 33 H -0.000000 -0.000143 -0.000001 0.000037 -0.043934 0.002911 34 H 0.000731 0.000002 -0.000000 0.289487 -0.001009 0.003832 35 H -0.001860 0.014723 -0.000000 0.003356 0.000008 -0.000001 36 H -0.027857 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000021 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000037 -0.000000 0.000000 0.000090 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000972 0.012568 -0.000072 0.000017 42 H -0.000000 -0.000018 -0.001141 0.000000 0.000000 0.000000 43 H 0.000000 -0.000218 -0.000017 0.000000 -0.000000 0.000000 44 H 0.000119 0.013114 -0.000000 0.003194 -0.032626 0.002847 45 H -0.000973 0.000130 -0.000000 -0.002308 -0.035605 0.004701 46 H 0.000175 -0.000006 0.000000 0.011188 -0.000002 -0.000000 47 H 0.002633 -0.000001 0.000000 0.000198 0.000001 -0.000000 48 H -0.000239 0.000040 -0.000000 0.000032 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.087033 -0.000000 -0.000000 0.000000 0.001426 2 F -0.000000 -0.000000 0.000000 0.000000 0.000019 -0.006925 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 4 O -0.000086 -0.013804 -0.000000 0.000460 0.001027 -0.060113 5 N -0.084517 0.000000 0.000000 -0.127574 0.382351 0.238637 6 N -0.072047 -0.000056 -0.000000 0.483878 -0.110399 -0.053872 7 N 6.773542 0.000000 0.000000 0.457581 0.517049 0.005746 8 N 0.000000 6.971434 -0.000000 0.000000 -0.000004 -0.006390 9 N 0.000000 -0.000000 6.716728 -0.000000 -0.000000 0.000000 10 C 0.457581 0.000000 -0.000000 4.701837 -0.126898 0.008487 11 C 0.517049 -0.000004 -0.000000 -0.126898 4.691032 -0.036641 12 C 0.005746 -0.006390 0.000000 0.008487 -0.036641 5.046783 13 C 0.000052 -0.002457 -0.000000 0.000293 -0.005086 0.342579 14 C -0.000001 -0.064133 0.000000 0.000006 0.000160 -0.070894 15 C 0.000000 -0.004731 -0.000000 -0.000000 -0.000001 0.005179 16 C -0.000000 0.419368 0.000000 0.000001 -0.000010 -0.008056 17 C 0.000000 -0.111551 -0.000000 0.000000 0.000000 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35 H 0.000005 0.000770 0.000126 0.004639 -0.003222 -0.003221 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000001 0.000065 0.000000 -0.000000 41 H 0.000009 -0.000024 -0.000015 0.000030 0.000002 -0.000002 42 H -0.004416 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.508189 0.000005 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000005 0.516627 -0.017938 -0.000010 -0.000001 -0.000006 45 H -0.000000 -0.017938 0.519088 -0.000009 -0.000003 -0.000002 46 H 0.000000 -0.000010 -0.000009 0.549737 -0.026120 -0.025296 47 H -0.000000 -0.000001 -0.000003 -0.026120 0.551201 -0.024960 48 H -0.000001 -0.000006 -0.000002 -0.025296 -0.024960 0.552012 Mulliken charges: 1 1 S 0.322422 2 F -0.302877 3 F -0.307103 4 O -0.609914 5 N -0.296293 6 N -0.293163 7 N -0.527954 8 N -0.525504 9 N -0.518369 10 C 0.190540 11 C 0.280137 12 C -0.098181 13 C 0.264171 14 C -0.146540 15 C -0.342118 16 C 0.059641 17 C -0.383037 18 C 0.248685 19 C 0.262241 20 C 0.068321 21 C -0.152782 22 C -0.111656 23 C 0.041305 24 C -0.108462 25 C -0.143762 26 C -0.039234 27 C -0.176373 28 C 0.345729 29 C -0.178186 30 C -0.169285 31 C 0.308219 32 H 0.163156 33 H 0.184148 34 H 0.359749 35 H 0.156103 36 H 0.206494 37 H 0.159513 38 H 0.174078 39 H 0.173145 40 H 0.164298 41 H 0.176648 42 H 0.171650 43 H 0.174539 44 H 0.178177 45 H 0.172876 46 H 0.143328 47 H 0.141349 48 H 0.140131 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.322422 2 F -0.302877 3 F -0.307103 4 O -0.250164 5 N -0.296293 6 N -0.293163 7 N -0.527954 8 N -0.525504 9 N -0.518369 10 C 0.353697 11 C 0.464286 12 C 0.252873 13 C 0.264171 14 C 0.009563 15 C 0.082689 16 C 0.059641 17 C -0.176543 18 C 0.248685 19 C 0.262241 20 C 0.068321 21 C 0.006731 22 C 0.062422 23 C 0.041305 24 C 0.064683 25 C 0.020536 26 C -0.039234 27 C 0.000274 28 C 0.345729 29 C -0.006536 30 C 0.005254 31 C 0.308219 Electronic spatial extent (au): = 99874.4198 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8448 Y= 0.9630 Z= -3.0437 Tot= 11.3049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.7033 YY= -187.1365 ZZ= -230.6321 XY= -89.6697 XZ= -81.5546 YZ= -6.1030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7874 YY= 18.3541 ZZ= -25.1415 XY= -89.6697 XZ= -81.5546 YZ= -6.1030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.0815 YYY= -4934.2661 ZZZ= -3871.7600 XYY= -935.6874 XXY= -1664.9736 XXZ= -1189.6929 XZZ= -923.0809 YZZ= -1552.2641 YYZ= -1175.0311 XYZ= -510.6323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4041.9371 YYYY= -90685.6546 ZZZZ= -58581.1793 XXXY= -2129.3029 XXXZ= -2679.3820 YYYX= -10996.7140 YYYZ= -26535.4537 ZZZX= -11685.9838 ZZZY= -23810.7186 XXYY= -16009.5378 XXZZ= -10653.9080 YYZZ= -21493.1657 XXYZ= -8332.9336 YYXZ= -4540.8251 ZZXY= -5021.1393 N-N= 3.128135557314D+03 E-N=-1.045635837822D+04 KE= 1.782471252056D+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 0.001035528 -0.000542865 0.000524626 2 9 0.001474347 -0.000460221 -0.000692089 3 9 0.003211648 -0.000841340 -0.001753248 4 8 0.003503961 0.000050778 0.000788998 5 7 0.001550606 0.002076083 -0.002171363 6 7 0.000633776 0.001546654 -0.001325733 7 7 0.003026775 0.000000239 0.001234631 8 7 0.002250038 0.000009029 -0.000524605 9 7 0.001139029 -0.000588882 0.000979835 10 6 0.002935293 0.000056115 0.001701817 11 6 -0.005815498 -0.002710021 -0.000065654 12 6 -0.003045877 -0.001033260 -0.000067763 13 6 -0.002262815 0.000653117 -0.000927696 14 6 -0.000039615 0.000461578 0.000145327 15 6 0.000173251 0.000233326 -0.000162595 16 6 -0.001998458 0.000510426 0.000309816 17 6 -0.000199508 -0.000037326 -0.000122263 18 6 -0.000402369 0.000325035 -0.000206702 19 6 -0.001578790 0.000881064 -0.001529019 20 6 -0.000384044 0.000043081 -0.000349256 21 6 -0.000928212 0.000608027 0.000905180 22 6 -0.000112734 -0.000114880 0.001614766 23 6 -0.000438023 0.000244031 -0.000339065 24 6 0.001768532 -0.000643584 -0.000723166 25 6 0.000527757 -0.000094570 -0.000369985 26 6 -0.000210654 0.000198418 0.000567753 27 6 0.000668715 0.000220073 -0.000436573 28 6 -0.003812752 0.000891060 0.002345240 29 6 0.000513916 -0.000106818 -0.000370974 30 6 -0.000215024 0.000067243 -0.000052778 31 6 -0.001055827 0.000317680 0.000504818 32 1 0.000419926 0.000018598 0.000255756 33 1 -0.000325241 0.000036840 0.000358067 34 1 -0.001568248 -0.001469697 0.000576976 35 1 0.000356161 -0.000372401 0.000145882 36 1 -0.000476595 0.000194660 0.000128535 37 1 0.000207572 -0.000367098 0.000202731 38 1 -0.000578209 0.000235242 -0.000125455 39 1 -0.000115690 0.000031502 -0.000499973 40 1 0.000410261 -0.000302688 0.000105758 41 1 -0.000059581 -0.000221332 -0.000508244 42 1 -0.000407206 0.000176743 -0.000068775 43 1 0.000225279 0.000021505 -0.000239375 44 1 0.000523116 -0.000256562 0.000534907 45 1 -0.000473847 0.000187332 -0.000302590 46 1 -0.000029899 -0.000430349 0.000063839 47 1 0.000208087 0.000345437 0.000018956 48 1 -0.000228856 -0.000047022 -0.000079274 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815498 RMS 0.001145848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004936123 RMS 0.000720408 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00309 0.00448 0.00682 Eigenvalues --- 0.01096 0.01106 0.01246 0.01458 0.01574 Eigenvalues --- 0.01574 0.01675 0.01694 0.01707 0.01793 Eigenvalues --- 0.02018 0.02098 0.02106 0.02152 0.02157 Eigenvalues --- 0.02176 0.02186 0.02186 0.02203 0.02209 Eigenvalues --- 0.02212 0.02216 0.02224 0.02235 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02278 0.02368 Eigenvalues --- 0.02460 0.02523 0.02557 0.04070 0.04360 Eigenvalues --- 0.04658 0.04962 0.05397 0.05593 0.05682 Eigenvalues --- 0.05781 0.05906 0.07389 0.09375 0.12719 Eigenvalues --- 0.15994 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16330 Eigenvalues --- 0.16524 0.17289 0.17774 0.22000 0.22013 Eigenvalues --- 0.22381 0.22971 0.23132 0.23501 0.23683 Eigenvalues --- 0.23963 0.24000 0.24600 0.24900 0.24977 Eigenvalues --- 0.24996 0.24997 0.24998 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.26785 0.27596 0.29009 Eigenvalues --- 0.29980 0.31006 0.31719 0.33061 0.34384 Eigenvalues --- 0.34531 0.34538 0.34576 0.34593 0.34637 Eigenvalues --- 0.35235 0.35382 0.35489 0.35494 0.35529 Eigenvalues --- 0.35549 0.35601 0.35707 0.35782 0.35973 Eigenvalues --- 0.36052 0.38903 0.39735 0.41921 0.42520 Eigenvalues --- 0.42913 0.43223 0.45405 0.45751 0.45776 Eigenvalues --- 0.46728 0.46836 0.46889 0.47031 0.47222 Eigenvalues --- 0.47798 0.47976 0.48135 0.49444 0.52151 Eigenvalues --- 0.53036 0.53884 0.54242 0.57423 0.58775 Eigenvalues --- 0.62202 0.64416 1.29606 RFO step: Lambda=-7.96703684D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05545615 RMS(Int)= 0.00068266 Iteration 2 RMS(Cart)= 0.00113550 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28437 -0.00058 0.00000 -0.00188 -0.00188 3.28250 R2 3.24715 -0.00080 0.00000 -0.00253 -0.00253 3.24462 R3 2.56137 -0.00167 0.00000 -0.00310 -0.00310 2.55827 R4 2.53040 0.00374 0.00000 0.00650 0.00650 2.53690 R5 2.64808 0.00259 0.00000 0.00569 0.00569 2.65377 R6 1.83620 0.00115 0.00000 0.00216 0.00216 1.83836 R7 2.54677 0.00174 0.00000 0.00278 0.00278 2.54955 R8 2.54838 -0.00297 0.00000 -0.00559 -0.00559 2.54278 R9 2.73072 0.00263 0.00000 0.00675 0.00675 2.73747 R10 2.49255 0.00033 0.00000 0.00056 0.00057 2.49311 R11 2.56889 0.00019 0.00000 0.00072 0.00072 2.56961 R12 2.48717 0.00494 0.00000 0.00801 0.00800 2.49517 R13 2.45624 0.00096 0.00000 0.00149 0.00149 2.45773 R14 2.60958 0.00046 0.00000 0.00104 0.00104 2.61062 R15 2.18690 0.00161 0.00000 0.00124 0.00124 2.18814 R16 2.04124 0.00049 0.00000 0.00137 0.00137 2.04261 R17 2.04424 -0.00006 0.00000 -0.00016 -0.00016 2.04409 R18 2.93031 0.00001 0.00000 0.00002 0.00002 2.93033 R19 2.06368 -0.00068 0.00000 -0.00196 -0.00196 2.06172 R20 2.06341 -0.00030 0.00000 -0.00085 -0.00085 2.06256 R21 2.94875 -0.00077 0.00000 -0.00286 -0.00286 2.94589 R22 2.88004 0.00077 0.00000 0.00256 0.00256 2.88260 R23 2.89983 0.00000 0.00000 0.00001 0.00001 2.89984 R24 2.84662 -0.00013 0.00000 -0.00041 -0.00041 2.84620 R25 2.06687 -0.00052 0.00000 -0.00152 -0.00152 2.06535 R26 2.06269 0.00021 0.00000 0.00061 0.00061 2.06330 R27 2.06442 -0.00036 0.00000 -0.00104 -0.00104 2.06339 R28 2.06431 0.00006 0.00000 0.00017 0.00017 2.06448 R29 2.58263 0.00034 0.00000 0.00065 0.00064 2.58328 R30 2.04001 0.00031 0.00000 0.00087 0.00087 2.04088 R31 2.78595 -0.00011 0.00000 -0.00033 -0.00033 2.78562 R32 2.71915 -0.00076 0.00000 -0.00190 -0.00190 2.71725 R33 2.64534 0.00119 0.00000 0.00261 0.00261 2.64795 R34 2.64421 0.00137 0.00000 0.00299 0.00299 2.64720 R35 2.61858 -0.00008 0.00000 -0.00016 -0.00016 2.61842 R36 2.05058 -0.00024 0.00000 -0.00069 -0.00069 2.04990 R37 2.64404 0.00111 0.00000 0.00243 0.00243 2.64647 R38 2.04880 -0.00003 0.00000 -0.00007 -0.00007 2.04873 R39 2.64235 0.00089 0.00000 0.00193 0.00193 2.64429 R40 2.62084 -0.00027 0.00000 -0.00057 -0.00057 2.62026 R41 2.04888 0.00006 0.00000 0.00017 0.00017 2.04906 R42 2.04824 -0.00004 0.00000 -0.00011 -0.00011 2.04813 R43 2.63417 0.00069 0.00000 0.00149 0.00149 2.63566 R44 2.63547 0.00009 0.00000 0.00024 0.00024 2.63571 R45 2.62089 -0.00019 0.00000 -0.00042 -0.00042 2.62048 R46 2.04543 -0.00011 0.00000 -0.00031 -0.00031 2.04512 R47 2.61927 -0.00010 0.00000 -0.00024 -0.00024 2.61903 R48 2.62887 -0.00017 0.00000 -0.00039 -0.00039 2.62848 R49 2.04710 0.00008 0.00000 0.00024 0.00024 2.04734 R50 2.61612 0.00037 0.00000 0.00078 0.00078 2.61691 R51 2.04792 -0.00007 0.00000 -0.00021 -0.00021 2.04772 A1 1.56061 0.00034 0.00000 0.00084 0.00085 1.56145 A2 1.87819 -0.00145 0.00000 -0.00900 -0.00900 1.86919 A3 1.91363 -0.00045 0.00000 -0.00260 -0.00260 1.91103 A4 2.10013 0.00175 0.00000 0.00753 0.00753 2.10766 A5 2.26594 -0.00130 0.00000 -0.00467 -0.00467 2.26128 A6 1.78702 0.00238 0.00000 0.00881 0.00881 1.79584 A7 1.78578 0.00100 0.00000 0.00596 0.00596 1.79173 A8 1.95630 -0.00102 0.00000 -0.00357 -0.00357 1.95273 A9 2.01069 -0.00246 0.00000 -0.01018 -0.01018 2.00051 A10 2.12276 0.00121 0.00000 0.00498 0.00497 2.12773 A11 2.14972 0.00125 0.00000 0.00521 0.00521 2.15493 A12 1.92757 -0.00047 0.00000 -0.00193 -0.00194 1.92563 A13 2.14218 -0.00009 0.00000 -0.00108 -0.00108 2.14110 A14 2.21343 0.00056 0.00000 0.00299 0.00299 2.21642 A15 1.94354 -0.00075 0.00000 -0.00291 -0.00291 1.94063 A16 1.91151 -0.00022 0.00000 -0.00430 -0.00430 1.90722 A17 1.85349 0.00072 0.00000 0.00711 0.00711 1.86060 A18 1.92741 0.00060 0.00000 0.00244 0.00244 1.92985 A19 1.92005 -0.00001 0.00000 0.00101 0.00101 1.92105 A20 1.90620 -0.00035 0.00000 -0.00330 -0.00329 1.90291 A21 1.91853 0.00003 0.00000 -0.00308 -0.00313 1.91541 A22 1.92935 -0.00052 0.00000 -0.00620 -0.00624 1.92311 A23 1.86258 0.00044 0.00000 0.00752 0.00754 1.87012 A24 1.92410 -0.00036 0.00000 -0.00532 -0.00534 1.91875 A25 1.90200 -0.00012 0.00000 0.00164 0.00165 1.90365 A26 1.92619 0.00055 0.00000 0.00592 0.00594 1.93213 A27 1.93463 0.00052 0.00000 0.00169 0.00168 1.93631 A28 1.92944 -0.00130 0.00000 -0.00971 -0.00971 1.91973 A29 1.88784 0.00037 0.00000 0.00411 0.00411 1.89195 A30 1.91100 0.00054 0.00000 0.00152 0.00152 1.91252 A31 1.91178 -0.00044 0.00000 -0.00020 -0.00021 1.91157 A32 1.88838 0.00030 0.00000 0.00269 0.00269 1.89108 A33 1.91253 0.00045 0.00000 0.00359 0.00358 1.91612 A34 1.92825 -0.00042 0.00000 -0.00377 -0.00377 1.92448 A35 1.92766 0.00011 0.00000 0.00102 0.00101 1.92867 A36 1.90251 -0.00010 0.00000 -0.00136 -0.00135 1.90115 A37 1.89699 -0.00002 0.00000 0.00219 0.00218 1.89917 A38 1.89539 -0.00001 0.00000 -0.00165 -0.00165 1.89374 A39 1.98712 0.00037 0.00000 0.00165 0.00164 1.98876 A40 2.12727 0.00097 0.00000 0.00387 0.00385 2.13113 A41 2.16861 -0.00134 0.00000 -0.00533 -0.00535 2.16326 A42 1.92652 -0.00020 0.00000 -0.00115 -0.00116 1.92536 A43 2.11383 -0.00031 0.00000 -0.00197 -0.00197 2.11185 A44 2.24248 0.00052 0.00000 0.00324 0.00324 2.24572 A45 1.99416 0.00052 0.00000 0.00223 0.00223 1.99640 A46 2.08438 -0.00021 0.00000 -0.00090 -0.00090 2.08348 A47 2.20452 -0.00031 0.00000 -0.00130 -0.00130 2.20322 A48 2.11273 -0.00038 0.00000 -0.00160 -0.00160 2.11113 A49 2.09032 -0.00012 0.00000 -0.00053 -0.00053 2.08978 A50 2.08013 0.00050 0.00000 0.00214 0.00214 2.08227 A51 2.10617 -0.00035 0.00000 -0.00135 -0.00135 2.10482 A52 2.09520 0.00052 0.00000 0.00288 0.00288 2.09808 A53 2.08160 -0.00017 0.00000 -0.00146 -0.00146 2.08014 A54 2.08888 -0.00058 0.00000 -0.00243 -0.00243 2.08646 A55 2.10596 -0.00036 0.00000 -0.00282 -0.00282 2.10314 A56 2.08829 0.00094 0.00000 0.00526 0.00526 2.09355 A57 2.09159 -0.00044 0.00000 -0.00182 -0.00182 2.08977 A58 2.09516 -0.00083 0.00000 -0.00340 -0.00340 2.09177 A59 2.09642 0.00127 0.00000 0.00522 0.00522 2.10164 A60 2.09064 -0.00089 0.00000 -0.00392 -0.00392 2.08672 A61 2.08812 0.00096 0.00000 0.00518 0.00518 2.09330 A62 2.10442 -0.00007 0.00000 -0.00126 -0.00126 2.10316 A63 2.10404 0.00005 0.00000 0.00036 0.00036 2.10440 A64 2.07975 0.00050 0.00000 0.00307 0.00307 2.08282 A65 2.09937 -0.00055 0.00000 -0.00343 -0.00343 2.09595 A66 2.10405 0.00083 0.00000 0.00331 0.00331 2.10735 A67 2.13002 -0.00017 0.00000 -0.00070 -0.00071 2.12931 A68 2.04840 -0.00066 0.00000 -0.00245 -0.00245 2.04595 A69 2.08858 0.00005 0.00000 0.00025 0.00025 2.08882 A70 2.09148 0.00037 0.00000 0.00238 0.00237 2.09385 A71 2.10304 -0.00042 0.00000 -0.00254 -0.00255 2.10049 A72 2.07210 -0.00068 0.00000 -0.00265 -0.00265 2.06945 A73 2.07311 0.00016 0.00000 0.00070 0.00070 2.07381 A74 2.13796 0.00051 0.00000 0.00195 0.00195 2.13991 A75 2.06519 -0.00035 0.00000 -0.00171 -0.00171 2.06348 A76 2.09184 0.00062 0.00000 0.00363 0.00363 2.09548 A77 2.12615 -0.00027 0.00000 -0.00192 -0.00192 2.12423 A78 2.07831 0.00003 0.00000 0.00014 0.00014 2.07845 A79 2.12669 -0.00034 0.00000 -0.00210 -0.00210 2.12459 A80 2.07819 0.00031 0.00000 0.00196 0.00196 2.08015 A81 2.08081 -0.00054 0.00000 -0.00220 -0.00220 2.07860 A82 2.05438 0.00011 0.00000 0.00036 0.00036 2.05474 A83 2.14793 0.00043 0.00000 0.00183 0.00183 2.14975 A84 3.13963 0.00012 0.00000 0.00717 0.00717 3.14680 A85 3.14433 -0.00013 0.00000 -0.00777 -0.00777 3.13656 D1 -0.00163 -0.00001 0.00000 -0.00190 -0.00190 -0.00354 D2 3.12019 0.00011 0.00000 0.00848 0.00852 3.12871 D3 0.00778 0.00001 0.00000 0.00101 0.00102 0.00880 D4 -3.10728 -0.00009 0.00000 -0.00329 -0.00328 -3.11056 D5 1.10569 0.00072 0.00000 0.05195 0.05196 1.15765 D6 -1.02236 0.00148 0.00000 0.06477 0.06476 -0.95760 D7 -3.11739 0.00084 0.00000 0.05655 0.05656 -3.06083 D8 0.01017 -0.00004 0.00000 -0.00281 -0.00282 0.00735 D9 3.07070 -0.00008 0.00000 0.00003 0.00003 3.07073 D10 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-0.00141 0.00996 D29 3.13769 0.00003 0.00000 0.00100 0.00100 3.13869 D30 0.89196 0.00091 0.00000 0.07284 0.07284 0.96480 D31 3.02314 0.00004 0.00000 0.05953 0.05953 3.08267 D32 -1.14358 0.00042 0.00000 0.06457 0.06457 -1.07901 D33 3.01967 0.00053 0.00000 0.06708 0.06708 3.08674 D34 -1.13234 -0.00033 0.00000 0.05377 0.05377 -1.07858 D35 0.98412 0.00005 0.00000 0.05881 0.05881 1.04293 D36 -1.15813 0.00048 0.00000 0.06520 0.06519 -1.09294 D37 0.97304 -0.00039 0.00000 0.05188 0.05189 1.02493 D38 3.08951 -0.00001 0.00000 0.05693 0.05693 -3.13675 D39 -0.98940 -0.00048 0.00000 -0.02353 -0.02351 -1.01291 D40 1.13300 -0.00032 0.00000 -0.02704 -0.02702 1.10598 D41 -3.08559 -0.00049 0.00000 -0.02689 -0.02688 -3.11246 D42 -3.11417 0.00006 0.00000 -0.01198 -0.01199 -3.12616 D43 -0.99177 0.00022 0.00000 -0.01549 -0.01550 -1.00727 D44 1.07283 0.00006 0.00000 -0.01533 -0.01535 1.05747 D45 1.06702 0.00009 0.00000 -0.01440 -0.01440 1.05262 D46 -3.09376 0.00025 0.00000 -0.01792 -0.01791 -3.11167 D47 -1.02916 0.00008 0.00000 -0.01776 -0.01777 -1.04693 D48 -0.04061 0.00007 0.00000 0.02718 0.02719 -0.01342 D49 -3.14056 0.00002 0.00000 0.02279 0.02280 -3.11776 D50 2.03032 0.00029 0.00000 0.02859 0.02859 2.05891 D51 -1.06963 0.00024 0.00000 0.02420 0.02420 -1.04543 D52 -2.13768 0.00012 0.00000 0.02677 0.02677 -2.11091 D53 1.04556 0.00006 0.00000 0.02239 0.02238 1.06794 D54 1.00714 -0.00031 0.00000 0.00356 0.00356 1.01070 D55 3.10364 -0.00041 0.00000 0.00180 0.00179 3.10543 D56 -1.08216 -0.00063 0.00000 -0.00205 -0.00205 -1.08422 D57 -1.12605 0.00061 0.00000 0.01362 0.01363 -1.11242 D58 0.97045 0.00051 0.00000 0.01186 0.01186 0.98231 D59 3.06784 0.00029 0.00000 0.00801 0.00801 3.07585 D60 3.08899 0.00019 0.00000 0.00956 0.00956 3.09855 D61 -1.09770 0.00009 0.00000 0.00780 0.00779 -1.08990 D62 0.99969 -0.00013 0.00000 0.00395 0.00395 1.00364 D63 2.36727 -0.00000 0.00000 0.01872 0.01872 2.38598 D64 -0.79620 0.00016 0.00000 0.03030 0.03029 -0.76591 D65 -1.77963 0.00017 0.00000 0.01547 0.01548 -1.76415 D66 1.34009 0.00033 0.00000 0.02705 0.02705 1.36714 D67 0.30300 0.00012 0.00000 0.01770 0.01770 0.32070 D68 -2.86047 0.00028 0.00000 0.02928 0.02928 -2.83119 D69 -0.01238 -0.00001 0.00000 -0.00004 -0.00005 -0.01243 D70 -3.13746 -0.00005 0.00000 -0.00266 -0.00266 -3.14012 D71 3.10020 0.00008 0.00000 0.00455 0.00456 3.10476 D72 -0.02487 0.00005 0.00000 0.00194 0.00194 -0.02293 D73 2.84636 0.00001 0.00000 0.00188 0.00188 2.84824 D74 -0.29833 0.00004 0.00000 0.00327 0.00327 -0.29506 D75 -0.31252 0.00006 0.00000 0.00464 0.00464 -0.30789 D76 2.82598 0.00008 0.00000 0.00603 0.00602 2.83200 D77 3.12487 0.00004 0.00000 0.00214 0.00213 3.12701 D78 -0.03929 0.00013 0.00000 0.00596 0.00596 -0.03333 D79 -0.01365 0.00002 0.00000 0.00076 0.00076 -0.01289 D80 3.10537 0.00010 0.00000 0.00458 0.00458 3.10995 D81 -3.12819 -0.00005 0.00000 -0.00245 -0.00245 -3.13064 D82 0.00702 -0.00008 0.00000 -0.00363 -0.00364 0.00338 D83 0.01037 -0.00003 0.00000 -0.00109 -0.00109 0.00928 D84 -3.13761 -0.00005 0.00000 -0.00228 -0.00228 -3.13988 D85 0.00699 0.00001 0.00000 0.00044 0.00044 0.00743 D86 3.13807 0.00004 0.00000 0.00158 0.00158 3.13964 D87 -3.11220 -0.00008 0.00000 -0.00340 -0.00340 -3.11560 D88 0.01887 -0.00005 0.00000 -0.00227 -0.00226 0.01661 D89 3.14101 -0.00003 0.00000 -0.00117 -0.00117 3.13984 D90 0.00305 -0.00003 0.00000 -0.00133 -0.00133 0.00171 D91 0.00982 -0.00005 0.00000 -0.00225 -0.00225 0.00757 D92 -3.12813 -0.00005 0.00000 -0.00241 -0.00241 -3.13055 D93 3.13897 0.00002 0.00000 0.00084 0.00083 3.13980 D94 -0.00047 0.00005 0.00000 0.00244 0.00244 0.00198 D95 -0.00627 0.00002 0.00000 0.00100 0.00100 -0.00527 D96 3.13748 0.00006 0.00000 0.00261 0.00261 3.14009 D97 -0.00052 0.00001 0.00000 0.00022 0.00022 -0.00030 D98 -3.13565 0.00003 0.00000 0.00139 0.00139 -3.13426 D99 3.13889 -0.00003 0.00000 -0.00139 -0.00139 3.13750 D100 0.00376 -0.00001 0.00000 -0.00022 -0.00022 0.00354 D101 -3.10374 -0.00006 0.00000 -0.00362 -0.00363 -3.10737 D102 0.02393 0.00012 0.00000 0.00423 0.00424 0.02816 D103 -0.00189 0.00000 0.00000 0.00059 0.00059 -0.00131 D104 3.12577 0.00018 0.00000 0.00844 0.00845 3.13423 D105 -0.02753 0.00011 0.00000 0.00506 0.00505 -0.02247 D106 3.10060 0.00008 0.00000 0.00361 0.00361 3.10421 D107 -3.12874 0.00002 0.00000 0.00068 0.00068 -3.12806 D108 -0.00061 -0.00001 0.00000 -0.00077 -0.00076 -0.00137 D109 -3.14080 -0.00003 0.00000 -0.00140 -0.00140 3.14098 D110 0.00323 0.00000 0.00000 -0.00014 -0.00015 0.00309 D111 0.01481 -0.00021 0.00000 -0.00935 -0.00934 0.00547 D112 -3.12434 -0.00018 0.00000 -0.00809 -0.00808 -3.13242 D113 -3.14109 0.00003 0.00000 0.00110 0.00110 -3.13998 D114 -0.00174 0.00005 0.00000 0.00203 0.00203 0.00030 D115 -0.00193 -0.00000 0.00000 -0.00017 -0.00016 -0.00210 D116 3.13741 0.00002 0.00000 0.00077 0.00077 3.13818 D117 -0.00060 -0.00000 0.00000 0.00001 0.00001 -0.00059 D118 3.14034 -0.00002 0.00000 -0.00060 -0.00060 3.13973 D119 -3.13990 -0.00002 0.00000 -0.00095 -0.00094 -3.14085 D120 0.00103 -0.00004 0.00000 -0.00156 -0.00156 -0.00053 D121 3.13020 -0.00002 0.00000 -0.00098 -0.00098 3.12922 D122 0.00188 0.00001 0.00000 0.00047 0.00047 0.00235 D123 -0.01075 -0.00001 0.00000 -0.00038 -0.00038 -0.01113 D124 -3.13907 0.00002 0.00000 0.00107 0.00107 -3.13801 Item Value Threshold Converged? Maximum Force 0.004936 0.000002 NO RMS Force 0.000720 0.000001 NO Maximum Displacement 0.246321 0.000006 NO RMS Displacement 0.055582 0.000004 NO Predicted change in Energy=-4.216863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.990068 7.875861 6.638813 2 9 0 -1.987660 10.851771 2.914367 3 9 0 2.346168 9.528207 -0.051386 4 8 0 1.072969 8.366343 4.436259 5 7 0 1.127698 11.128463 5.069677 6 7 0 2.174898 10.846744 5.872329 7 7 0 2.720922 12.477818 4.414330 8 7 0 -0.490485 7.356839 6.479417 9 7 0 3.754883 4.329601 12.043655 10 6 0 3.104720 11.680254 5.446606 11 6 0 1.473826 12.098539 4.203801 12 6 0 -0.096606 10.358487 5.151415 13 6 0 -0.064307 9.149577 4.180824 14 6 0 -1.356254 8.294489 4.353647 15 6 0 -1.338197 7.078199 3.418181 16 6 0 -1.480040 7.831299 5.781446 17 6 0 -2.210937 7.204087 8.013470 18 6 0 -0.884139 7.000576 7.754799 19 6 0 2.967442 4.781470 11.324964 20 6 0 0.109307 6.438720 8.687706 21 6 0 -0.142166 6.390350 10.065343 22 6 0 0.789728 5.844887 10.933650 23 6 0 1.996554 5.346428 10.427312 24 6 0 2.264419 5.398743 9.054891 25 6 0 1.323044 5.942855 8.194445 26 6 0 0.055231 9.662765 2.749319 27 6 0 1.163737 9.340477 1.966623 28 6 0 1.269551 9.852258 0.682174 29 6 0 0.311052 10.686865 0.129442 30 6 0 -0.798406 11.016192 0.901023 31 6 0 -0.903989 10.501699 2.182366 32 1 0 4.086745 11.718933 5.896584 33 1 0 0.791576 12.488590 3.460542 34 1 0 0.960669 7.979256 5.321657 35 1 0 -2.219539 8.922552 4.119577 36 1 0 -2.765140 6.980387 8.913018 37 1 0 -1.064446 6.796816 10.466452 38 1 0 0.594327 5.809893 11.999462 39 1 0 3.201945 5.011806 8.671401 40 1 0 1.518747 5.981476 7.129136 41 1 0 1.938492 8.698363 2.364951 42 1 0 0.437058 11.065822 -0.877674 43 1 0 -1.580928 11.665275 0.526123 44 1 0 -0.945320 11.006717 4.928261 45 1 0 -0.177080 10.009074 6.182296 46 1 0 -0.453506 6.470621 3.618958 47 1 0 -2.229968 6.467773 3.574268 48 1 0 -1.315888 7.398794 2.374043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.871587 0.000000 3 F 8.715757 5.415679 0.000000 4 O 4.647589 4.226222 4.807278 0.000000 5 N 5.477007 3.798339 5.501889 2.834347 0.000000 6 N 6.007539 5.106511 6.071102 3.070658 1.349164 7 N 7.664316 5.202370 5.365003 4.429499 2.188287 8 N 2.557872 5.212069 7.443980 2.763690 4.339473 9 N 9.342518 12.603944 13.240091 9.020001 10.087764 10 C 7.282940 5.747256 5.952699 4.016319 2.086903 11 C 6.609587 3.898584 5.047198 3.760853 1.345583 12 C 4.092421 2.970488 5.807379 2.418262 1.448607 13 C 4.027920 2.863680 4.885218 1.404315 2.475263 14 C 2.840173 3.001648 5.885092 2.431689 3.835900 15 C 3.706401 3.862056 5.622720 2.917107 5.021226 16 C 1.737023 4.195363 7.179226 2.934902 4.263590 17 C 1.716977 6.273460 9.550426 4.993126 5.934065 18 C 2.538994 6.283251 8.818182 4.087579 5.319475 19 C 8.187015 11.495205 12.342563 7.993410 9.099318 20 C 3.983650 7.563315 9.535209 4.766464 6.010070 21 C 4.696638 8.628244 10.880541 6.088324 7.001353 22 C 6.071025 9.853511 11.690183 6.975246 7.900416 23 C 6.754048 10.130504 11.287720 6.772416 7.930390 24 C 6.291517 9.247796 9.999172 5.617647 7.071333 25 C 4.975886 7.933312 9.049600 4.478816 6.057463 26 C 5.253098 2.369468 3.620835 2.358446 2.946611 27 C 6.420946 3.621261 2.346433 2.656365 3.581499 28 C 7.584988 4.073222 1.342469 4.042245 4.571543 29 C 7.821192 3.614842 2.348804 4.951163 5.026714 30 C 6.898354 2.344123 3.606872 4.798087 4.593491 31 C 5.577335 1.353779 4.062125 3.680780 3.585687 32 H 8.087113 6.822315 6.573221 4.738698 3.128640 33 H 6.758662 3.271335 4.849151 4.245484 2.133598 34 H 4.165804 4.768546 5.760942 0.972819 3.163684 35 H 2.834753 2.286523 6.213649 3.354141 4.119797 36 H 2.454481 7.181636 10.629082 6.057501 6.865274 37 H 4.418505 8.621425 11.389368 6.587502 7.259052 38 H 6.771460 10.706360 12.732547 7.997911 8.751776 39 H 7.118655 9.704671 9.859881 5.807055 7.395161 40 H 4.915133 7.333412 8.051324 3.624623 5.557496 41 H 6.575189 4.511507 2.587185 2.269292 3.725361 42 H 8.855429 4.506068 2.586834 5.994118 5.987645 43 H 7.328731 2.555568 4.508066 5.763270 5.316832 44 H 4.112085 2.272938 6.149534 3.359632 2.081399 45 H 3.559763 3.829843 6.742166 2.703670 2.047778 46 H 4.186690 4.695163 5.537006 2.567463 5.128380 47 H 3.457152 4.440002 6.591862 3.906019 5.935672 48 H 4.606380 3.558972 4.881368 3.300836 5.210373 6 7 8 9 10 6 N 0.000000 7 N 2.254841 0.000000 8 N 4.433087 6.387655 0.000000 9 N 9.113439 11.210224 7.625488 0.000000 10 C 1.319298 1.359780 5.717002 9.898276 0.000000 11 C 2.200564 1.320387 5.614326 11.270445 2.092688 12 C 2.432661 3.601849 3.305846 9.934002 3.476017 13 C 3.279574 4.346172 2.946026 9.982109 4.248442 14 C 4.614048 5.841857 2.479444 10.048895 5.705984 15 C 5.706716 6.828224 3.188639 10.387158 6.710658 16 C 4.739171 6.411491 1.300575 8.881530 5.995548 17 C 6.090072 8.067792 2.310109 7.752165 7.408176 18 C 5.262548 7.359034 1.381480 6.859221 6.567963 19 C 8.194321 10.346565 6.486071 1.157914 9.064611 20 C 5.623494 7.845571 2.465610 5.385258 6.852073 21 C 6.542905 8.785698 3.730187 4.831914 7.736801 22 C 7.249430 9.498780 4.874950 3.510036 8.337767 23 C 7.143749 9.356142 5.080649 2.595808 8.133438 24 C 6.310105 8.476821 4.249318 3.506745 7.292682 25 C 5.492359 7.677830 2.868721 4.830408 6.606265 26 C 3.955754 4.219323 4.419133 11.336435 4.543677 27 C 4.306487 4.273055 5.199671 11.548571 4.620849 28 C 5.361564 4.788426 6.552318 12.874776 5.423027 29 C 6.039888 5.232137 7.214826 13.936400 6.087991 30 C 5.795096 5.183179 6.678635 13.769575 6.028075 31 C 4.818136 4.693259 5.340953 12.531756 5.302264 32 H 2.101538 2.153708 6.349692 9.617632 1.080902 33 H 3.228925 2.152255 6.090333 12.207380 3.154123 34 H 3.162290 4.915159 1.957974 8.143271 4.279012 35 H 5.107419 6.093845 3.318121 10.935261 6.141145 36 H 6.971260 8.975344 3.352340 7.703133 8.280097 37 H 6.928292 9.123101 4.066879 5.639207 8.150384 38 H 8.087634 10.320749 5.834445 3.490320 9.148942 39 H 6.552567 8.607867 4.892649 3.484715 7.407898 40 H 5.067635 7.142678 2.520074 5.646370 6.149982 41 H 4.119846 4.369946 4.962706 10.773238 4.443912 42 H 6.973567 5.934229 8.291181 14.944744 6.891332 43 H 6.584690 5.855279 7.429225 14.660714 6.794606 44 H 3.263835 3.983665 3.991813 10.830726 4.138255 45 H 2.515864 4.197477 2.687164 9.059375 3.755568 46 H 5.580022 6.840762 2.994825 9.657640 6.568222 47 H 6.622637 7.831835 3.500876 10.588708 7.689896 48 H 6.025940 6.801109 4.187738 11.341695 6.878467 11 12 13 14 15 11 C 0.000000 12 C 2.528242 0.000000 13 C 3.326072 1.550662 0.000000 14 C 4.743691 2.546221 1.558900 0.000000 15 C 5.807623 3.912281 2.548534 1.534530 0.000000 16 C 5.424354 2.949154 2.510806 1.506147 2.484411 17 C 7.214341 4.755207 4.804386 3.913281 4.679124 18 C 6.645210 4.321271 4.250133 3.669461 4.361015 19 C 10.318980 8.865902 8.905651 8.923840 9.291432 20 C 7.348528 5.283212 5.262212 4.937187 5.502008 21 C 8.339816 6.316239 6.499767 6.141924 6.788843 22 C 9.212330 7.388668 7.566440 7.341814 7.907680 23 C 9.197627 7.572129 7.598007 7.538023 7.952830 24 C 8.309355 6.738740 6.576340 6.602750 6.897239 25 C 7.337603 5.547364 5.321369 5.240282 5.584255 26 C 3.171896 2.505424 1.525404 2.537388 3.011478 27 C 3.564831 3.573193 2.539137 3.625235 3.672138 28 C 4.182028 4.700720 3.809657 4.775061 4.688442 29 C 4.466013 5.049182 4.349465 5.132960 5.153474 30 C 4.152452 4.357859 3.844508 4.431645 4.704811 31 C 3.505724 3.080199 2.554825 3.129022 3.665533 32 H 3.136393 4.461672 5.174617 6.613147 7.557042 33 H 1.081683 2.860989 3.521413 4.795967 5.814642 34 H 4.299002 2.609129 1.929179 2.530721 3.117677 35 H 4.871851 2.762869 2.168021 1.092938 2.161101 36 H 8.145000 5.716842 5.864601 4.949716 5.677937 37 H 8.589056 6.470844 6.785638 6.300362 7.059195 38 H 10.054497 8.250021 8.527508 8.272634 8.887161 39 H 8.553808 7.201232 6.924943 7.084927 7.244252 40 H 6.780712 5.067442 4.608196 4.617250 4.810001 41 H 3.893390 3.829102 2.740838 3.869545 3.804066 42 H 5.287985 6.093852 5.432473 6.185707 6.124299 43 H 4.800474 5.030331 4.688892 5.105155 5.428092 44 H 2.751214 1.091016 2.187193 2.802719 4.227050 45 H 3.317498 1.091458 2.181133 2.770237 4.192678 46 H 5.977467 4.194199 2.764774 2.163612 1.091852 47 H 6.769041 4.709170 3.500010 2.169723 1.091897 48 H 5.763516 4.237951 2.810009 2.173184 1.092476 16 17 18 19 20 16 C 0.000000 17 C 2.430954 0.000000 18 C 2.222459 1.367011 0.000000 19 C 7.733832 6.606866 5.701332 0.000000 20 C 3.593278 2.534544 1.474087 4.227357 0.000000 21 C 4.713600 3.025255 2.502302 3.720860 1.401236 22 C 5.970167 4.402143 3.773929 2.454878 2.420718 23 C 6.312319 5.194277 4.263440 1.437908 2.789450 24 C 5.536582 4.936865 3.764243 2.455301 2.420926 25 C 4.152838 3.756658 2.486709 3.721963 1.400838 26 C 3.860715 6.236337 5.746695 10.288329 6.757354 27 C 4.880578 7.246857 6.570534 10.564868 7.396281 28 C 6.135723 8.536657 7.924172 11.910697 8.779918 29 C 6.580837 8.980427 8.553554 12.933284 9.556742 30 C 5.867427 8.192331 7.943977 12.716600 9.077975 31 C 4.518434 6.825256 6.581054 11.458451 7.736538 32 H 6.790880 8.032798 7.101095 8.879671 7.175725 33 H 5.677781 7.594090 7.167075 11.224225 8.024317 34 H 2.488043 4.231528 3.206449 7.091733 3.798468 35 H 2.121202 4.256242 4.323439 9.796476 5.697433 36 H 3.490312 1.079986 2.209081 6.596607 2.933703 37 H 4.815823 2.738144 2.725268 4.588549 2.160987 38 H 6.859505 5.069656 4.649811 2.672878 3.405642 39 H 6.182424 5.876926 4.635887 2.673844 3.405989 40 H 3.772378 4.023353 2.684005 4.598229 2.150520 41 H 4.910254 7.166337 6.316660 9.832732 6.959105 42 H 7.647305 10.048747 9.632828 13.957088 10.630804 43 H 6.505994 8.738390 8.631262 13.590048 9.837947 44 H 3.331236 5.057697 4.903288 9.745831 6.009348 45 H 2.569258 3.918893 3.467529 7.978903 4.371101 46 H 2.753465 4.789392 4.191835 8.598759 5.099998 47 H 2.700598 4.499893 4.424023 9.483142 5.623193 48 H 3.438663 5.713332 5.412719 10.262373 6.543337 21 22 23 24 25 21 C 0.000000 22 C 1.385609 0.000000 23 C 2.407264 1.400454 0.000000 24 C 2.792122 2.429711 1.399296 0.000000 25 C 2.418130 2.792360 2.407288 1.386583 0.000000 26 C 8.016975 9.060848 9.019484 7.926073 6.715243 27 C 8.717677 9.631542 9.393044 8.184883 7.096124 28 C 10.100575 11.017351 10.760983 9.535510 8.468796 29 C 10.834555 11.849253 11.722087 10.556681 9.411378 30 C 10.286585 11.398165 11.432769 10.364468 9.134183 31 C 8.923278 10.056816 10.147369 9.127462 7.866882 32 H 7.978474 8.411110 8.093530 7.296614 6.803035 33 H 9.037910 9.999307 10.049793 9.150516 8.095613 34 H 5.122834 6.006598 5.837170 4.721848 3.539937 35 H 6.788200 8.059733 8.387588 7.541911 6.167093 36 H 2.925062 4.243748 5.257056 5.274295 4.278559 37 H 1.084760 2.135978 3.387459 3.876655 3.404611 38 H 2.149457 1.084140 2.157011 3.410095 3.876450 39 H 3.876407 3.410365 2.155959 1.084315 2.150490 40 H 3.398106 3.876140 3.392573 2.145725 1.083824 41 H 8.303740 9.104097 8.731581 7.466526 6.477237 42 H 11.914074 12.918588 12.765038 11.580625 10.456247 43 H 10.995071 12.157859 12.278426 11.260373 9.999115 44 H 6.953095 8.106762 8.422177 7.666869 6.438644 45 H 5.307960 6.391442 6.669716 5.955491 4.778415 46 H 6.454399 7.445932 7.322588 6.171337 4.936572 47 H 6.819015 7.979164 8.129275 7.167954 5.851963 48 H 7.845425 8.950705 8.946487 7.839166 6.554449 26 27 28 29 30 26 C 0.000000 27 C 1.394729 0.000000 28 C 2.404905 1.386696 0.000000 29 C 2.824532 2.432091 1.385930 0.000000 30 C 2.444720 2.791689 2.383083 1.390932 0.000000 31 C 1.394757 2.381276 2.719674 2.392720 1.384807 32 H 5.512369 5.444779 6.213785 6.970004 7.022405 33 H 3.005550 3.504413 3.859797 3.817506 3.353675 34 H 3.204832 3.626350 5.012818 5.891710 5.644407 35 H 2.756828 4.031926 4.985363 5.043597 4.094147 36 H 7.289775 8.322169 9.605892 10.017592 9.184107 37 H 8.307917 9.147792 10.512628 11.130061 10.458075 38 H 10.034959 10.651155 12.036513 12.835984 12.337771 39 H 8.161145 8.236852 9.538966 10.654982 10.603501 40 H 5.905638 6.169316 7.523853 8.520266 8.337083 41 H 2.150462 1.082230 2.147253 3.405907 3.873762 42 H 3.907613 3.405129 2.144506 1.083406 2.166240 43 H 3.410228 3.874650 3.381806 2.166617 1.083605 44 H 2.748653 3.999471 4.926224 4.970859 4.029928 45 H 3.458212 4.474003 5.689347 6.110214 5.412225 46 H 3.347368 3.685344 4.798864 5.526118 5.307386 47 H 4.013807 4.728021 5.662648 6.010353 5.466601 48 H 2.673269 3.175636 3.945428 4.300765 3.939942 31 32 33 34 35 31 C 0.000000 32 H 6.339125 0.000000 33 H 2.907991 4.169510 0.000000 34 H 4.437884 4.907960 4.881233 0.000000 35 H 2.824387 7.123673 4.713573 3.528247 0.000000 36 H 7.820818 8.860080 8.527603 5.270414 5.200650 37 H 9.076231 8.464378 9.215415 5.654040 6.792335 38 H 10.983322 9.184708 10.842373 7.030890 8.927434 39 H 9.439555 7.312184 9.426836 5.004984 8.087368 40 H 7.125489 6.405639 7.505324 2.751282 5.628690 41 H 3.371211 5.119694 4.108718 3.196148 4.518650 42 H 3.388287 7.722522 4.579309 6.944981 6.051746 43 H 2.134314 7.808153 3.862310 6.560762 4.565442 44 H 2.792255 5.173643 2.714213 3.599038 2.573198 45 H 4.095182 4.602766 3.807130 2.480994 3.099513 46 H 4.303060 7.303851 6.147461 2.678630 3.062917 47 H 4.468576 8.536316 6.737425 3.939304 2.514639 48 H 3.135988 7.762753 5.614972 3.769361 2.487029 36 37 38 39 40 36 H 0.000000 37 H 2.310674 0.000000 38 H 4.709799 2.464886 0.000000 39 H 6.288067 4.960903 4.302627 0.000000 40 H 4.746762 4.298295 4.960249 2.480322 0.000000 41 H 8.243347 8.846911 10.147603 7.413388 5.500465 42 H 11.081629 12.213440 13.909355 11.639611 9.546184 43 H 9.679387 11.080558 13.063488 11.553790 9.247342 44 H 5.949905 6.957659 8.909511 8.194502 6.014027 45 H 4.829890 5.427708 7.215789 6.525806 4.471451 46 H 5.799188 6.882429 8.471562 6.404502 4.055908 47 H 5.389938 6.997779 8.910294 7.589880 5.189069 48 H 6.710707 8.118663 9.940936 8.109577 5.714443 41 42 43 44 45 41 H 0.000000 42 H 4.286465 0.000000 43 H 4.956831 2.530268 0.000000 44 H 4.496157 5.968529 4.496277 0.000000 45 H 4.556943 7.164988 6.058554 1.777101 0.000000 46 H 3.501003 6.490661 6.149889 4.746823 4.378100 47 H 4.879963 6.933604 6.060236 4.907711 4.853552 48 H 3.504276 5.205149 4.657028 4.436041 4.755338 46 47 48 46 H 0.000000 47 H 1.777026 0.000000 48 H 1.776238 1.772818 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2362645 0.0729575 0.0653070 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.3250664036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.034550 -0.013251 0.017965 Rot= 1.000000 0.000562 0.000440 -0.000566 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 869. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1269 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 2774 2655. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88254403 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000939975 -0.000366525 -0.000452916 2 9 -0.000024902 -0.000531670 -0.000091218 3 9 0.000804578 -0.000292515 -0.000445219 4 8 0.002565526 0.002211256 -0.002570853 5 7 0.002911554 0.000691479 0.001075702 6 7 -0.000389741 -0.001353334 0.001191582 7 7 0.000774501 0.001481176 -0.000670365 8 7 -0.000794174 -0.000972080 0.001426570 9 7 -0.000178385 -0.000171117 0.000185637 10 6 -0.002647919 0.000004053 -0.001414114 11 6 0.000021648 -0.000456455 0.000564623 12 6 -0.000461728 -0.000104434 -0.000509564 13 6 -0.000416446 0.000326601 0.000198602 14 6 0.000557041 -0.000056270 -0.000576002 15 6 -0.000215570 0.000064370 -0.000067492 16 6 -0.002460479 0.001092172 0.000043816 17 6 0.000437751 -0.000028501 -0.000158411 18 6 0.000152052 -0.000197874 0.000684805 19 6 0.000551729 0.000265295 -0.000286996 20 6 0.000207310 -0.000111227 0.000008483 21 6 -0.000121954 0.000090105 -0.000327563 22 6 0.000448461 -0.000228849 0.000079456 23 6 -0.000668216 0.000067316 0.000075128 24 6 0.000380511 -0.000221457 0.000279108 25 6 -0.000480462 0.000299046 0.000115849 26 6 -0.000028755 -0.000672241 0.000281164 27 6 -0.000124262 -0.000166047 0.000175587 28 6 -0.001245035 0.000457159 0.000920634 29 6 0.000526174 -0.000150022 -0.000327174 30 6 -0.000098202 -0.000044429 0.000153929 31 6 -0.000538810 -0.000256092 0.000228888 32 1 -0.000232549 -0.000066167 -0.000070510 33 1 0.000397300 0.000248550 -0.000007856 34 1 -0.000729342 -0.001305905 0.000819332 35 1 -0.000180119 0.000280160 -0.000218125 36 1 -0.000042492 0.000056158 -0.000126279 37 1 0.000029305 -0.000050938 -0.000014300 38 1 -0.000007865 0.000005700 -0.000087569 39 1 -0.000097797 0.000031476 0.000025616 40 1 0.000093112 -0.000107441 0.000001390 41 1 0.000092302 -0.000094379 0.000022473 42 1 -0.000139801 0.000045736 0.000052223 43 1 0.000041084 -0.000005479 -0.000049037 44 1 0.000333327 0.000363698 0.000007692 45 1 0.000175889 0.000039628 -0.000215241 46 1 -0.000013532 -0.000033425 -0.000008628 47 1 -0.000061432 -0.000102878 -0.000009622 48 1 -0.000041160 0.000026620 0.000086766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002911554 RMS 0.000696556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002459049 RMS 0.000565295 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.37D-04 DEPred=-4.22D-04 R= 5.62D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2879D-01 Trust test= 5.62D-01 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00219 0.00275 0.00309 0.00520 0.00692 Eigenvalues --- 0.01020 0.01106 0.01248 0.01283 0.01473 Eigenvalues --- 0.01574 0.01604 0.01695 0.01708 0.01793 Eigenvalues --- 0.02018 0.02096 0.02105 0.02151 0.02157 Eigenvalues --- 0.02178 0.02185 0.02186 0.02204 0.02209 Eigenvalues --- 0.02215 0.02216 0.02227 0.02238 0.02242 Eigenvalues --- 0.02253 0.02265 0.02268 0.02281 0.02368 Eigenvalues --- 0.02462 0.02521 0.02559 0.04249 0.04457 Eigenvalues --- 0.04646 0.05093 0.05388 0.05599 0.05658 Eigenvalues --- 0.05792 0.06499 0.07304 0.09350 0.12578 Eigenvalues --- 0.15314 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16382 Eigenvalues --- 0.17200 0.17464 0.18350 0.21964 0.22084 Eigenvalues --- 0.22379 0.22872 0.23424 0.23547 0.23672 Eigenvalues --- 0.23840 0.24485 0.24544 0.24700 0.24969 Eigenvalues --- 0.24987 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26449 0.27544 0.28997 0.29019 Eigenvalues --- 0.30704 0.31175 0.32850 0.33712 0.34476 Eigenvalues --- 0.34536 0.34544 0.34575 0.34633 0.34854 Eigenvalues --- 0.35274 0.35381 0.35492 0.35503 0.35530 Eigenvalues --- 0.35549 0.35605 0.35720 0.35785 0.36029 Eigenvalues --- 0.36161 0.38149 0.39775 0.41897 0.42545 Eigenvalues --- 0.43059 0.43200 0.44772 0.45767 0.45952 Eigenvalues --- 0.46725 0.46820 0.46880 0.47039 0.47224 Eigenvalues --- 0.47803 0.48015 0.48160 0.49528 0.52242 Eigenvalues --- 0.52649 0.53810 0.54216 0.56475 0.59394 Eigenvalues --- 0.62310 0.64724 1.29489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.16460849D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95974 0.04026 Iteration 1 RMS(Cart)= 0.06939974 RMS(Int)= 0.00088495 Iteration 2 RMS(Cart)= 0.00159299 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28250 -0.00095 0.00008 -0.00336 -0.00328 3.27922 R2 3.24462 0.00016 0.00010 -0.00160 -0.00150 3.24312 R3 2.55827 -0.00017 0.00012 -0.00242 -0.00230 2.55597 R4 2.53690 0.00096 -0.00026 0.00579 0.00553 2.54243 R5 2.65377 0.00066 -0.00023 0.00507 0.00484 2.65861 R6 1.83836 0.00135 -0.00009 0.00332 0.00324 1.84160 R7 2.54955 -0.00124 -0.00011 0.00040 0.00029 2.54984 R8 2.54278 0.00037 0.00023 -0.00349 -0.00326 2.53952 R9 2.73747 0.00097 -0.00027 0.00654 0.00627 2.74374 R10 2.49311 0.00004 -0.00002 0.00042 0.00040 2.49351 R11 2.56961 -0.00007 -0.00003 0.00041 0.00037 2.56999 R12 2.49517 -0.00075 -0.00032 0.00488 0.00456 2.49973 R13 2.45773 0.00128 -0.00006 0.00248 0.00242 2.46015 R14 2.61062 0.00012 -0.00004 0.00094 0.00090 2.61152 R15 2.18814 0.00006 -0.00005 0.00092 0.00087 2.18901 R16 2.04261 -0.00024 -0.00006 0.00050 0.00045 2.04306 R17 2.04409 -0.00016 0.00001 -0.00042 -0.00041 2.04367 R18 2.93033 0.00060 -0.00000 0.00155 0.00154 2.93187 R19 2.06172 -0.00005 0.00008 -0.00149 -0.00141 2.06031 R20 2.06256 -0.00023 0.00003 -0.00107 -0.00104 2.06152 R21 2.94589 0.00159 0.00012 0.00214 0.00225 2.94815 R22 2.88260 -0.00150 -0.00010 -0.00168 -0.00178 2.88081 R23 2.89984 0.00003 -0.00000 0.00007 0.00007 2.89991 R24 2.84620 0.00170 0.00002 0.00346 0.00348 2.84969 R25 2.06535 0.00035 0.00006 -0.00036 -0.00030 2.06505 R26 2.06330 0.00000 -0.00002 0.00044 0.00042 2.06372 R27 2.06339 0.00011 0.00004 -0.00052 -0.00048 2.06291 R28 2.06448 -0.00008 -0.00001 -0.00004 -0.00004 2.06444 R29 2.58328 -0.00047 -0.00003 -0.00026 -0.00028 2.58299 R30 2.04088 -0.00009 -0.00004 0.00044 0.00040 2.04128 R31 2.78562 0.00018 0.00001 0.00013 0.00014 2.78576 R32 2.71725 0.00015 0.00008 -0.00108 -0.00101 2.71624 R33 2.64795 -0.00017 -0.00011 0.00160 0.00149 2.64945 R34 2.64720 -0.00020 -0.00012 0.00182 0.00170 2.64890 R35 2.61842 0.00026 0.00001 0.00026 0.00027 2.61869 R36 2.04990 -0.00005 0.00003 -0.00058 -0.00055 2.04934 R37 2.64647 -0.00035 -0.00010 0.00119 0.00109 2.64756 R38 2.04873 -0.00008 0.00000 -0.00022 -0.00021 2.04851 R39 2.64429 -0.00021 -0.00008 0.00106 0.00098 2.64527 R40 2.62026 0.00029 0.00002 0.00002 0.00005 2.62031 R41 2.04906 -0.00011 -0.00001 -0.00009 -0.00009 2.04897 R42 2.04813 0.00001 0.00000 -0.00006 -0.00005 2.04808 R43 2.63566 -0.00050 -0.00006 0.00027 0.00021 2.63586 R44 2.63571 -0.00029 -0.00001 -0.00030 -0.00030 2.63541 R45 2.62048 -0.00030 0.00002 -0.00075 -0.00074 2.61974 R46 2.04512 0.00013 0.00001 0.00004 0.00005 2.04517 R47 2.61903 -0.00011 0.00001 -0.00030 -0.00029 2.61873 R48 2.62848 0.00025 0.00002 0.00015 0.00016 2.62864 R49 2.04734 -0.00005 -0.00001 0.00007 0.00006 2.04740 R50 2.61691 0.00001 -0.00003 0.00059 0.00056 2.61747 R51 2.04772 -0.00002 0.00001 -0.00018 -0.00017 2.04754 A1 1.56145 0.00067 -0.00003 0.00235 0.00232 1.56377 A2 1.86919 -0.00021 0.00036 -0.00732 -0.00696 1.86223 A3 1.91103 0.00089 0.00010 0.00066 0.00076 1.91179 A4 2.10766 -0.00047 -0.00030 0.00424 0.00392 2.11158 A5 2.26128 -0.00041 0.00019 -0.00426 -0.00408 2.25719 A6 1.79584 -0.00176 -0.00035 0.00094 0.00058 1.79642 A7 1.79173 -0.00164 -0.00024 -0.00057 -0.00081 1.79092 A8 1.95273 0.00095 0.00014 0.00048 0.00063 1.95336 A9 2.00051 0.00209 0.00041 -0.00087 -0.00046 2.00005 A10 2.12773 -0.00111 -0.00020 0.00005 -0.00015 2.12759 A11 2.15493 -0.00098 -0.00021 0.00080 0.00059 2.15552 A12 1.92563 0.00042 0.00008 -0.00013 -0.00006 1.92558 A13 2.14110 0.00024 0.00004 0.00057 0.00060 2.14170 A14 2.21642 -0.00066 -0.00012 -0.00049 -0.00063 2.21580 A15 1.94063 0.00149 0.00012 0.00281 0.00292 1.94356 A16 1.90722 -0.00065 0.00017 -0.00381 -0.00365 1.90357 A17 1.86060 -0.00064 -0.00029 0.00051 0.00023 1.86083 A18 1.92985 0.00008 -0.00010 0.00504 0.00495 1.93480 A19 1.92105 -0.00058 -0.00004 -0.00279 -0.00283 1.91823 A20 1.90291 0.00026 0.00013 -0.00207 -0.00194 1.90097 A21 1.91541 -0.00065 0.00013 -0.00128 -0.00115 1.91426 A22 1.92311 0.00191 0.00025 0.00726 0.00751 1.93062 A23 1.87012 -0.00087 -0.00030 -0.00194 -0.00223 1.86788 A24 1.91875 -0.00018 0.00022 -0.00213 -0.00191 1.91684 A25 1.90365 0.00145 -0.00007 0.00428 0.00420 1.90785 A26 1.93213 -0.00168 -0.00024 -0.00617 -0.00641 1.92572 A27 1.93631 -0.00060 -0.00007 0.00267 0.00256 1.93887 A28 1.91973 0.00246 0.00039 0.00869 0.00907 1.92880 A29 1.89195 -0.00079 -0.00017 -0.00454 -0.00469 1.88726 A30 1.91252 -0.00084 -0.00006 0.00214 0.00203 1.91455 A31 1.91157 0.00049 0.00001 -0.00410 -0.00409 1.90748 A32 1.89108 -0.00072 -0.00011 -0.00518 -0.00527 1.88580 A33 1.91612 0.00005 -0.00014 0.00282 0.00267 1.91879 A34 1.92448 0.00008 0.00015 -0.00237 -0.00222 1.92226 A35 1.92867 -0.00010 -0.00004 0.00027 0.00023 1.92889 A36 1.90115 -0.00005 0.00005 -0.00114 -0.00109 1.90007 A37 1.89917 0.00003 -0.00009 0.00170 0.00161 1.90078 A38 1.89374 -0.00001 0.00007 -0.00129 -0.00123 1.89251 A39 1.98876 -0.00112 -0.00007 -0.00175 -0.00183 1.98693 A40 2.13113 -0.00063 -0.00016 0.00077 0.00059 2.13171 A41 2.16326 0.00175 0.00022 0.00087 0.00106 2.16432 A42 1.92536 0.00017 0.00005 -0.00068 -0.00064 1.92472 A43 2.11185 -0.00020 0.00008 -0.00199 -0.00191 2.10995 A44 2.24572 0.00003 -0.00013 0.00269 0.00256 2.24828 A45 1.99640 -0.00067 -0.00009 -0.00039 -0.00049 1.99591 A46 2.08348 0.00041 0.00004 0.00057 0.00061 2.08409 A47 2.20322 0.00025 0.00005 -0.00017 -0.00011 2.20311 A48 2.11113 -0.00009 0.00006 -0.00140 -0.00134 2.10979 A49 2.08978 0.00024 0.00002 0.00030 0.00032 2.09010 A50 2.08227 -0.00015 -0.00009 0.00110 0.00102 2.08329 A51 2.10482 0.00007 0.00005 -0.00074 -0.00069 2.10413 A52 2.09808 -0.00003 -0.00012 0.00197 0.00185 2.09994 A53 2.08014 -0.00004 0.00006 -0.00119 -0.00113 2.07901 A54 2.08646 0.00002 0.00010 -0.00168 -0.00158 2.08488 A55 2.10314 -0.00004 0.00011 -0.00213 -0.00202 2.10112 A56 2.09355 0.00001 -0.00021 0.00382 0.00360 2.09715 A57 2.08977 0.00015 0.00007 -0.00087 -0.00079 2.08898 A58 2.09177 -0.00014 0.00014 -0.00280 -0.00266 2.08910 A59 2.10164 -0.00001 -0.00021 0.00366 0.00345 2.10510 A60 2.08672 -0.00003 0.00016 -0.00287 -0.00272 2.08401 A61 2.09330 0.00002 -0.00021 0.00377 0.00356 2.09686 A62 2.10316 0.00000 0.00005 -0.00090 -0.00085 2.10231 A63 2.10440 0.00009 -0.00001 0.00054 0.00053 2.10492 A64 2.08282 0.00009 -0.00012 0.00260 0.00248 2.08530 A65 2.09595 -0.00017 0.00014 -0.00315 -0.00302 2.09293 A66 2.10735 -0.00018 -0.00013 0.00201 0.00184 2.10920 A67 2.12931 -0.00028 0.00003 -0.00112 -0.00112 2.12819 A68 2.04595 0.00048 0.00010 -0.00043 -0.00036 2.04559 A69 2.08882 -0.00025 -0.00001 -0.00077 -0.00078 2.08805 A70 2.09385 0.00015 -0.00010 0.00223 0.00213 2.09598 A71 2.10049 0.00011 0.00010 -0.00144 -0.00134 2.09915 A72 2.06945 -0.00024 0.00011 -0.00258 -0.00247 2.06698 A73 2.07381 0.00003 -0.00003 0.00056 0.00053 2.07435 A74 2.13991 0.00022 -0.00008 0.00202 0.00194 2.14185 A75 2.06348 -0.00013 0.00007 -0.00147 -0.00141 2.06206 A76 2.09548 0.00022 -0.00015 0.00337 0.00322 2.09870 A77 2.12423 -0.00008 0.00008 -0.00189 -0.00181 2.12242 A78 2.07845 -0.00006 -0.00001 0.00004 0.00003 2.07848 A79 2.12459 -0.00003 0.00008 -0.00174 -0.00166 2.12293 A80 2.08015 0.00010 -0.00008 0.00171 0.00163 2.08178 A81 2.07860 -0.00015 0.00009 -0.00195 -0.00187 2.07673 A82 2.05474 0.00040 -0.00001 0.00141 0.00138 2.05612 A83 2.14975 -0.00024 -0.00007 0.00062 0.00055 2.15030 A84 3.14680 -0.00048 -0.00029 -0.01567 -0.01595 3.13085 A85 3.13656 0.00037 0.00031 0.01054 0.01085 3.14741 D1 -0.00354 0.00013 0.00008 0.00603 0.00610 0.00257 D2 3.12871 -0.00021 -0.00034 -0.00584 -0.00618 3.12253 D3 0.00880 -0.00008 -0.00004 -0.00376 -0.00381 0.00499 D4 -3.11056 -0.00004 0.00013 -0.00470 -0.00457 -3.11514 D5 1.15765 0.00051 -0.00209 0.06429 0.06220 1.21985 D6 -0.95760 -0.00007 -0.00261 0.06310 0.06049 -0.89711 D7 -3.06083 0.00139 -0.00228 0.06758 0.06530 -2.99553 D8 0.00735 0.00002 0.00011 -0.00226 -0.00215 0.00521 D9 3.07073 0.00012 -0.00000 0.00524 0.00526 3.07599 D10 -0.00796 -0.00010 -0.00019 0.00150 0.00131 -0.00665 D11 3.14115 0.00007 -0.00036 0.00911 0.00875 -3.13328 D12 -3.06235 -0.00023 -0.00004 -0.00738 -0.00740 -3.06975 D13 0.08676 -0.00006 -0.00020 0.00022 0.00003 0.08680 D14 -1.58147 0.00035 -0.00034 0.01479 0.01444 -1.56703 D15 2.56662 -0.00030 -0.00041 0.00918 0.00877 2.57539 D16 0.51251 0.00009 -0.00050 0.01332 0.01282 0.52533 D17 1.46444 0.00054 -0.00049 0.02433 0.02383 1.48827 D18 -0.67065 -0.00010 -0.00057 0.01871 0.01816 -0.65250 D19 -2.72477 0.00028 -0.00065 0.02286 0.02220 -2.70256 D20 -0.00461 0.00006 -0.00000 0.00237 0.00237 -0.00223 D21 3.13058 -0.00001 -0.00002 0.00034 0.00032 3.13090 D22 0.00004 -0.00012 -0.00011 -0.00151 -0.00162 -0.00158 D23 -3.13503 -0.00005 -0.00009 0.00056 0.00047 -3.13457 D24 0.00474 0.00012 0.00017 -0.00004 0.00013 0.00487 D25 3.13841 -0.00005 0.00035 -0.00805 -0.00769 3.13072 D26 -0.00279 -0.00014 -0.00009 -0.00649 -0.00657 -0.00936 D27 -3.13484 0.00023 0.00034 0.00564 0.00598 -3.12886 D28 0.00996 0.00008 0.00006 0.00351 0.00357 0.01353 D29 3.13869 0.00006 -0.00004 0.00411 0.00407 -3.14042 D30 0.96480 -0.00112 -0.00293 -0.00011 -0.00304 0.96176 D31 3.08267 0.00072 -0.00240 0.00672 0.00432 3.08699 D32 -1.07901 -0.00054 -0.00260 0.00049 -0.00212 -1.08113 D33 3.08674 -0.00088 -0.00270 0.00042 -0.00227 3.08447 D34 -1.07858 0.00096 -0.00216 0.00725 0.00509 -1.07348 D35 1.04293 -0.00030 -0.00237 0.00102 -0.00135 1.04158 D36 -1.09294 -0.00088 -0.00262 -0.00072 -0.00334 -1.09628 D37 1.02493 0.00096 -0.00209 0.00611 0.00402 1.02895 D38 -3.13675 -0.00030 -0.00229 -0.00013 -0.00242 -3.13917 D39 -1.01291 0.00050 0.00095 0.04153 0.04247 -0.97045 D40 1.10598 0.00069 0.00109 0.05180 0.05291 1.15889 D41 -3.11246 0.00076 0.00108 0.04784 0.04893 -3.06353 D42 -3.12616 0.00019 0.00048 0.03981 0.04029 -3.08587 D43 -1.00727 0.00038 0.00062 0.05009 0.05073 -0.95654 D44 1.05747 0.00045 0.00062 0.04613 0.04675 1.10422 D45 1.05262 -0.00042 0.00058 0.03985 0.04041 1.09302 D46 -3.11167 -0.00023 0.00072 0.05012 0.05085 -3.06083 D47 -1.04693 -0.00016 0.00072 0.04616 0.04687 -1.00006 D48 -0.01342 0.00010 -0.00109 -0.03815 -0.03924 -0.05266 D49 -3.11776 -0.00017 -0.00092 -0.05306 -0.05397 3.11145 D50 2.05891 -0.00038 -0.00115 -0.03845 -0.03960 2.01931 D51 -1.04543 -0.00064 -0.00097 -0.05336 -0.05433 -1.09976 D52 -2.11091 -0.00072 -0.00108 -0.04221 -0.04330 -2.15421 D53 1.06794 -0.00098 -0.00090 -0.05712 -0.05803 1.00990 D54 1.01070 0.00105 -0.00014 0.01134 0.01120 1.02190 D55 3.10543 0.00106 -0.00007 0.01023 0.01015 3.11558 D56 -1.08422 0.00104 0.00008 0.00726 0.00734 -1.07688 D57 -1.11242 -0.00108 -0.00055 -0.00274 -0.00328 -1.11571 D58 0.98231 -0.00107 -0.00048 -0.00386 -0.00433 0.97798 D59 3.07585 -0.00109 -0.00032 -0.00682 -0.00714 3.06870 D60 3.09855 0.00001 -0.00038 0.00476 0.00437 3.10292 D61 -1.08990 0.00002 -0.00031 0.00364 0.00332 -1.08658 D62 1.00364 0.00000 -0.00016 0.00067 0.00051 1.00415 D63 2.38598 0.00004 -0.00075 0.01079 0.01003 2.39601 D64 -0.76591 -0.00036 -0.00122 -0.00231 -0.00355 -0.76945 D65 -1.76415 0.00033 -0.00062 0.02117 0.02055 -1.74360 D66 1.36714 -0.00007 -0.00109 0.00807 0.00698 1.37413 D67 0.32070 0.00001 -0.00071 0.01436 0.01365 0.33435 D68 -2.83119 -0.00039 -0.00118 0.00126 0.00008 -2.83111 D69 -0.01243 0.00003 0.00000 0.00106 0.00106 -0.01137 D70 -3.14012 0.00005 0.00011 0.00040 0.00051 -3.13961 D71 3.10476 -0.00002 -0.00018 0.00201 0.00182 3.10659 D72 -0.02293 -0.00001 -0.00008 0.00135 0.00127 -0.02166 D73 2.84824 0.00003 -0.00008 0.00305 0.00298 2.85121 D74 -0.29506 0.00003 -0.00013 0.00402 0.00388 -0.29118 D75 -0.30789 0.00001 -0.00019 0.00373 0.00355 -0.30434 D76 2.83200 0.00001 -0.00024 0.00470 0.00445 2.83646 D77 3.12701 0.00002 -0.00009 0.00222 0.00213 3.12913 D78 -0.03333 0.00002 -0.00024 0.00489 0.00465 -0.02868 D79 -0.01289 0.00002 -0.00003 0.00126 0.00123 -0.01167 D80 3.10995 0.00002 -0.00018 0.00393 0.00375 3.11370 D81 -3.13064 -0.00002 0.00010 -0.00235 -0.00225 -3.13289 D82 0.00338 -0.00004 0.00015 -0.00369 -0.00354 -0.00016 D83 0.00928 -0.00002 0.00004 -0.00141 -0.00136 0.00792 D84 -3.13988 -0.00004 0.00009 -0.00274 -0.00265 3.14065 D85 0.00743 -0.00000 -0.00002 0.00020 0.00018 0.00762 D86 3.13964 -0.00001 -0.00006 0.00073 0.00067 3.14031 D87 -3.11560 -0.00000 0.00014 -0.00248 -0.00234 -3.11795 D88 0.01661 -0.00001 0.00009 -0.00195 -0.00186 0.01475 D89 3.13984 -0.00004 0.00005 -0.00196 -0.00191 3.13792 D90 0.00171 -0.00002 0.00005 -0.00154 -0.00149 0.00023 D91 0.00757 -0.00003 0.00009 -0.00246 -0.00237 0.00521 D92 -3.13055 -0.00001 0.00010 -0.00204 -0.00194 -3.13249 D93 3.13980 0.00004 -0.00003 0.00181 0.00178 3.14158 D94 0.00198 0.00003 -0.00010 0.00274 0.00264 0.00462 D95 -0.00527 0.00002 -0.00004 0.00140 0.00136 -0.00391 D96 3.14009 0.00001 -0.00011 0.00233 0.00222 -3.14087 D97 -0.00030 -0.00000 -0.00001 0.00009 0.00008 -0.00022 D98 -3.13426 0.00001 -0.00006 0.00141 0.00135 -3.13291 D99 3.13750 0.00000 0.00006 -0.00084 -0.00078 3.13672 D100 0.00354 0.00002 0.00001 0.00048 0.00049 0.00403 D101 -3.10737 -0.00003 0.00015 -0.00547 -0.00534 -3.11271 D102 0.02816 -0.00011 -0.00017 -0.00270 -0.00288 0.02528 D103 -0.00131 0.00021 -0.00002 0.00873 0.00870 0.00740 D104 3.13423 0.00013 -0.00034 0.01150 0.01116 -3.13780 D105 -0.02247 -0.00017 -0.00020 0.00070 0.00049 -0.02198 D106 3.10421 0.00008 -0.00015 0.00692 0.00676 3.11098 D107 -3.12806 -0.00041 -0.00003 -0.01376 -0.01378 3.14135 D108 -0.00137 -0.00017 0.00003 -0.00754 -0.00751 -0.00888 D109 3.14098 -0.00007 0.00006 -0.00373 -0.00368 3.13731 D110 0.00309 -0.00011 0.00001 -0.00433 -0.00433 -0.00124 D111 0.00547 0.00001 0.00038 -0.00653 -0.00615 -0.00068 D112 -3.13242 -0.00003 0.00033 -0.00712 -0.00680 -3.13922 D113 -3.13998 -0.00008 -0.00004 -0.00245 -0.00250 3.14070 D114 0.00030 0.00001 -0.00008 0.00163 0.00155 0.00184 D115 -0.00210 -0.00004 0.00001 -0.00186 -0.00186 -0.00395 D116 3.13818 0.00005 -0.00003 0.00222 0.00219 3.14038 D117 -0.00059 0.00009 -0.00000 0.00325 0.00325 0.00266 D118 3.13973 0.00014 0.00002 0.00450 0.00452 -3.13894 D119 -3.14085 -0.00000 0.00004 -0.00090 -0.00086 3.14148 D120 -0.00053 0.00004 0.00006 0.00034 0.00041 -0.00012 D121 3.12922 0.00025 0.00004 0.00763 0.00767 3.13689 D122 0.00235 0.00002 -0.00002 0.00152 0.00150 0.00384 D123 -0.01113 0.00021 0.00002 0.00642 0.00644 -0.00469 D124 -3.13801 -0.00003 -0.00004 0.00031 0.00026 -3.13774 Item Value Threshold Converged? Maximum Force 0.002459 0.000002 NO RMS Force 0.000565 0.000001 NO Maximum Displacement 0.303446 0.000006 NO RMS Displacement 0.069239 0.000004 NO Predicted change in Energy=-3.242683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977537 7.865178 6.603311 2 9 0 -2.041876 10.754835 2.947108 3 9 0 2.302790 9.688784 -0.105752 4 8 0 1.122580 8.338751 4.354933 5 7 0 1.196069 11.084444 5.070883 6 7 0 2.271648 10.773471 5.823935 7 7 0 2.759336 12.474023 4.425852 8 7 0 -0.477029 7.350583 6.480549 9 7 0 3.685266 4.370540 12.134743 10 6 0 3.182943 11.631076 5.405413 11 6 0 1.505470 12.095231 4.241106 12 6 0 -0.028370 10.309309 5.160339 13 6 0 -0.024323 9.128417 4.154075 14 6 0 -1.317574 8.274765 4.334810 15 6 0 -1.306510 7.052454 3.407053 16 6 0 -1.457539 7.824381 5.767149 17 6 0 -2.217278 7.203943 7.992576 18 6 0 -0.887012 7.000650 7.753051 19 6 0 2.920628 4.819127 11.389139 20 6 0 0.094423 6.445795 8.702826 21 6 0 -0.179216 6.402457 10.077207 22 6 0 0.742127 5.865958 10.962420 23 6 0 1.959410 5.372563 10.474910 24 6 0 2.250108 5.417825 9.106361 25 6 0 1.318459 5.952977 8.229822 26 6 0 0.054434 9.676599 2.733768 27 6 0 1.160919 9.414017 1.926105 28 6 0 1.222095 9.953615 0.650590 29 6 0 0.219691 10.754691 0.127298 30 6 0 -0.891514 11.018169 0.921483 31 6 0 -0.952305 10.477447 2.195231 32 1 0 4.179744 11.654903 5.823365 33 1 0 0.793815 12.519438 3.546007 34 1 0 1.003464 7.884018 5.208597 35 1 0 -2.177255 8.904289 4.092301 36 1 0 -2.785434 6.986921 8.885284 37 1 0 -1.110284 6.802980 10.462901 38 1 0 0.528164 5.834935 12.024668 39 1 0 3.194295 5.033188 8.737312 40 1 0 1.531565 5.984758 7.167660 41 1 0 1.967964 8.794980 2.295903 42 1 0 0.309493 11.156504 -0.874861 43 1 0 -1.709145 11.635143 0.568178 44 1 0 -0.879880 10.966889 4.983679 45 1 0 -0.082072 9.927524 6.180849 46 1 0 -0.429303 6.435767 3.614003 47 1 0 -2.204854 6.452670 3.564914 48 1 0 -1.279949 7.366027 2.360907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.753251 0.000000 3 F 8.730344 5.415953 0.000000 4 O 4.700046 4.222939 4.807618 0.000000 5 N 5.489170 3.886303 5.474509 2.838453 0.000000 6 N 6.051408 5.184879 6.028159 3.066950 1.349319 7 N 7.674275 5.309796 5.338672 4.447974 2.188790 8 N 2.555860 5.150037 7.521565 2.837863 4.327601 9 N 9.338211 12.568692 13.417327 9.101621 10.058366 10 C 7.319048 5.840360 5.909324 4.023433 2.087675 11 C 6.600811 4.006839 5.032085 3.777658 1.343856 12 C 4.093107 3.025078 5.792328 2.420012 1.451925 13 C 4.039307 2.858763 4.886265 1.406877 2.481116 14 C 2.840657 2.932760 5.901278 2.441075 3.841159 15 C 3.697150 3.802622 5.684811 2.907493 5.028735 16 C 1.735288 4.108728 7.218521 2.985958 4.260802 17 C 1.716183 6.172224 9.601478 5.067040 5.936794 18 C 2.537638 6.206828 8.897286 4.168475 5.311368 19 C 8.183577 11.451069 12.499112 8.068506 9.063590 20 C 3.982405 7.500659 9.642868 4.852274 5.993471 21 C 4.694477 8.558680 10.984213 6.179670 6.991115 22 C 6.069153 9.792702 11.813302 7.065291 7.883455 23 C 6.750989 10.082011 11.432326 6.852202 7.900112 24 C 6.291508 9.210928 10.154156 5.690272 7.036096 25 C 4.975704 7.890295 9.187325 4.554673 6.027091 26 C 5.239032 2.366986 3.621895 2.357743 2.957612 27 C 6.434436 3.619135 2.346872 2.656477 3.561066 28 C 7.578480 4.070560 1.345396 4.042258 4.562723 29 C 7.778836 3.614694 2.351547 4.952259 5.049860 30 C 6.824662 2.344320 3.609163 4.798378 4.645418 31 C 5.509690 1.352563 4.063515 3.680147 3.640512 32 H 8.136154 6.913143 6.522500 4.743354 3.129532 33 H 6.725499 3.393178 4.860550 4.270900 2.132197 34 H 4.218288 4.757102 5.760879 0.974532 3.209173 35 H 2.832909 2.180439 6.189498 3.358231 4.134007 36 H 2.452680 7.071915 10.678427 6.133849 6.869623 37 H 4.417164 8.542375 11.474902 6.682181 7.261133 38 H 6.767787 10.640142 12.851013 8.089948 8.738339 39 H 7.117980 9.678904 10.033400 5.867196 7.352095 40 H 4.917975 7.303162 8.198604 3.690527 5.524113 41 H 6.623917 4.510423 2.584364 2.272097 3.679400 42 H 8.806841 4.505299 2.592097 5.995964 6.011912 43 H 7.228020 2.558312 4.509780 5.764059 5.386826 44 H 4.079704 2.354320 6.137202 3.363373 2.081103 45 H 3.579869 3.870705 6.727995 2.703582 2.050398 46 H 4.180033 4.658271 5.646506 2.564891 5.135614 47 H 3.438615 4.349352 6.653201 3.905541 5.940332 48 H 4.596623 3.522525 4.931087 3.270241 5.225060 6 7 8 9 10 6 N 0.000000 7 N 2.254851 0.000000 8 N 4.438753 6.398866 0.000000 9 N 9.100667 11.222780 7.627271 0.000000 10 C 1.319510 1.359979 5.733580 9.912194 0.000000 11 C 2.199869 1.322798 5.608662 11.257525 2.094031 12 C 2.438419 3.605103 3.270827 9.884451 3.481331 13 C 3.281177 4.360700 2.962789 10.004474 4.256256 14 C 4.619907 5.853482 2.482906 10.055363 5.715389 15 C 5.700044 6.852917 3.197390 10.405915 6.716578 16 C 4.754703 6.418745 1.301854 8.883902 6.012975 17 C 6.131476 8.078488 2.310021 7.747628 7.446833 18 C 5.285150 7.370477 1.381956 6.857290 6.596726 19 C 8.175995 10.349436 6.484335 1.158372 9.070636 20 C 5.635344 7.857086 2.466518 5.383204 6.877429 21 C 6.572886 8.799819 3.731432 4.826630 7.776132 22 C 7.268229 9.511171 4.876230 3.503239 8.371051 23 C 7.134344 9.362784 5.079736 2.595703 8.146522 24 C 6.281539 8.482713 4.250614 3.511065 7.291892 25 C 5.471200 7.685724 2.870023 4.832628 6.610174 26 C 3.958320 4.243257 4.441979 11.389273 4.554695 27 C 4.274916 4.262313 5.261520 11.662987 4.594510 28 C 5.342024 4.792512 6.606907 13.004757 5.409912 29 C 6.054961 5.280480 7.241351 14.033757 6.116161 30 C 5.839478 5.265816 6.672795 13.815755 6.089539 31 C 4.863023 4.768465 5.326079 12.553695 5.360635 32 H 2.101845 2.154428 6.375311 9.650904 1.081140 33 H 3.228211 2.153941 6.078129 12.187346 3.155077 34 H 3.214945 4.976337 2.023432 8.216330 4.339276 35 H 5.126903 6.101163 3.317906 10.936403 6.155596 36 H 7.020250 8.985505 3.353168 7.698987 8.324615 37 H 6.980134 9.142246 4.069399 5.631084 8.204907 38 H 8.116525 10.334294 5.834797 3.481934 9.190084 39 H 6.503068 8.610685 4.893048 3.496097 7.391468 40 H 5.028429 7.150909 2.524292 5.649428 6.141130 41 H 4.056311 4.324154 5.057227 10.923716 4.380488 42 H 6.990753 5.986247 8.318997 15.056392 6.922701 43 H 6.649223 5.962608 7.404842 14.685351 6.879781 44 H 3.267350 3.978256 3.934537 10.746632 4.138302 45 H 2.526462 4.199794 2.624202 8.973392 3.763471 46 H 5.567281 6.876559 3.009361 9.684929 6.576376 47 H 6.619031 7.851184 3.506074 10.605222 7.696213 48 H 6.018062 6.831650 4.197186 11.364601 6.883100 11 12 13 14 15 11 C 0.000000 12 C 2.527285 0.000000 13 C 3.339136 1.551480 0.000000 14 C 4.751244 2.546157 1.560091 0.000000 15 C 5.833736 3.913407 2.551797 1.534568 0.000000 16 C 5.417416 2.930121 2.521235 1.507989 2.487717 17 C 7.201186 4.738796 4.821488 3.916041 4.677550 18 C 6.634191 4.290297 4.268988 3.673299 4.366505 19 C 10.297511 8.811165 8.921260 8.925656 9.304308 20 C 7.335811 5.243189 5.282206 4.941500 5.511431 21 C 8.325017 6.281866 6.522143 6.146260 6.795899 22 C 9.195792 7.348549 7.588455 7.346423 7.917592 23 C 9.179359 7.521130 7.615418 7.540704 7.965104 24 C 8.295357 6.684995 6.592926 6.607431 6.914019 25 C 7.326125 5.496662 5.338370 5.245043 5.599859 26 C 3.198024 2.509068 1.524460 2.531972 3.031768 27 C 3.559052 3.560368 2.539727 3.639050 3.722686 28 C 4.190302 4.693401 3.809057 4.779324 4.733779 29 C 4.513723 5.058794 4.349625 5.120193 5.176160 30 C 4.233850 4.383537 3.843544 4.399841 4.698635 31 C 3.583781 3.110271 2.553057 3.092415 3.650281 32 H 3.138339 4.467488 5.181104 6.622812 7.557783 33 H 1.081465 2.857749 3.540921 4.805979 5.858207 34 H 4.349985 2.636104 1.927925 2.510658 3.045167 35 H 4.875112 2.780736 2.165448 1.092778 2.158021 36 H 8.128658 5.702182 5.881673 4.951764 5.674727 37 H 8.576761 6.448414 6.810893 6.305761 7.062984 38 H 10.036447 8.212720 8.549767 8.276076 8.894475 39 H 8.540518 7.142671 6.938044 7.088497 7.262668 40 H 6.775196 5.016421 4.624400 4.624582 4.830819 41 H 3.858675 3.805724 2.744666 3.901606 3.872110 42 H 5.337105 6.103731 5.432749 6.171908 6.147315 43 H 4.902635 5.066634 4.688385 5.062903 5.405771 44 H 2.741253 1.090271 2.190937 2.803594 4.241529 45 H 3.313886 1.090910 2.179386 2.768743 4.178424 46 H 6.013829 4.190016 2.775977 2.165757 1.092074 47 H 6.786917 4.707029 3.501635 2.167956 1.091643 48 H 5.801644 4.250432 2.810349 2.173365 1.092453 16 17 18 19 20 16 C 0.000000 17 C 2.432010 0.000000 18 C 2.224375 1.366861 0.000000 19 C 7.733477 6.604700 5.698974 0.000000 20 C 3.595453 2.534404 1.474161 4.224898 0.000000 21 C 4.715143 3.023535 2.502101 3.719829 1.402026 22 C 5.972001 4.400938 3.773813 2.454345 2.421053 23 C 6.312683 5.192365 4.261608 1.437375 2.787523 24 C 5.539720 4.938448 3.765409 2.453388 2.422094 25 C 4.156089 3.758010 2.487776 3.719388 1.401737 26 C 3.862405 6.239373 5.765434 10.330806 6.787441 27 C 4.912930 7.286887 6.631113 10.665768 7.474738 28 C 6.155750 8.561235 7.975794 12.023495 8.855222 29 C 6.573259 8.967120 8.571449 13.013649 9.598019 30 C 5.831050 8.142870 7.925327 12.748818 9.078985 31 C 4.478015 6.776813 6.556047 11.469269 7.726490 32 H 6.815792 8.089402 7.145473 8.904552 7.219138 33 H 5.660886 7.556002 7.140128 11.195215 7.998192 34 H 2.524297 4.311175 3.290667 7.160180 3.886448 35 H 2.118799 4.254989 4.323154 9.793917 5.697513 36 H 3.491047 1.080197 2.210463 6.597558 2.935930 37 H 4.818084 2.736552 2.726208 4.587138 2.162582 38 H 6.859844 5.066498 4.648476 2.675752 3.405278 39 H 6.184835 5.878089 4.636458 2.674492 3.406737 40 H 3.778940 4.027497 2.687794 4.594462 2.152828 41 H 4.972493 7.245671 6.414903 9.970052 7.076546 42 H 7.638177 10.031887 9.651094 14.049416 10.675632 43 H 6.450931 8.661144 8.589344 13.600958 9.816042 44 H 3.289814 5.000187 4.837410 9.657576 5.934780 45 H 2.546816 3.906323 3.418530 7.889120 4.302785 46 H 2.760717 4.791540 4.202418 8.619067 5.115713 47 H 2.699983 4.490964 4.424645 9.495132 5.628931 48 H 3.441527 5.711441 5.418775 10.278158 6.554057 21 22 23 24 25 21 C 0.000000 22 C 1.385751 0.000000 23 C 2.406776 1.401029 0.000000 24 C 2.795291 2.433061 1.399814 0.000000 25 C 2.420308 2.794069 2.405851 1.386607 0.000000 26 C 8.043674 9.094209 9.059743 7.972960 6.757938 27 C 8.792378 9.716949 9.489626 8.289268 7.193084 28 C 10.170324 11.102844 10.864940 9.650402 8.570831 29 C 10.867463 11.898425 11.792667 10.640879 9.482333 30 C 10.278105 11.403266 11.457251 10.403166 9.162530 31 C 8.906669 10.049902 10.153374 9.144339 7.876768 32 H 8.042630 8.469887 8.126164 7.307715 6.818354 33 H 9.001157 9.963667 10.022282 9.136259 8.082808 34 H 5.224664 6.103060 5.912300 4.777949 3.599436 35 H 6.787520 8.059329 8.385868 7.543061 6.168414 36 H 2.924834 4.244378 5.258005 5.278979 4.282593 37 H 1.084466 2.135171 3.386629 3.879573 3.407042 38 H 2.148272 1.084027 2.159631 3.414028 3.878061 39 H 3.879535 3.414344 2.158556 1.084266 2.149958 40 H 3.400986 3.877826 3.390536 2.143893 1.083796 41 H 8.419219 9.229863 8.866181 7.607044 6.611372 42 H 11.949376 12.972983 12.844980 11.675754 10.535177 43 H 10.960990 12.138060 12.280942 11.279685 10.007706 44 H 6.875246 8.024697 8.337366 7.588508 6.364704 45 H 5.255202 6.327642 6.584397 5.859614 4.685809 46 H 6.468126 7.462987 7.342234 6.195276 4.959188 47 H 6.820241 7.984486 8.139765 7.185069 5.867264 48 H 7.853748 8.962423 8.961272 7.858622 6.572107 26 27 28 29 30 26 C 0.000000 27 C 1.394840 0.000000 28 C 2.404121 1.386307 0.000000 29 C 2.825469 2.432904 1.385774 0.000000 30 C 2.445200 2.791961 2.382016 1.391017 0.000000 31 C 1.394597 2.380972 2.718149 2.393071 1.385103 32 H 5.520642 5.415119 6.196747 6.995541 7.081775 33 H 3.047647 3.521717 3.892340 3.889926 3.461541 34 H 3.199810 3.624975 5.010635 5.888520 5.638545 35 H 2.724428 4.011936 4.949953 4.989046 4.021903 36 H 7.289744 8.360303 9.626617 9.996459 9.124693 37 H 8.327890 9.211556 10.566359 11.144934 10.433328 38 H 10.064971 10.732716 12.116713 12.878143 12.335401 39 H 8.213558 8.349779 9.669294 10.757146 10.658377 40 H 5.955754 6.274639 7.636740 8.604648 8.379813 41 H 2.151878 1.082257 2.146115 3.405844 3.874043 42 H 3.908628 3.406846 2.146343 1.083439 2.165273 43 H 3.411141 3.874872 3.380310 2.165636 1.083514 44 H 2.756790 3.990618 4.921451 4.983826 4.062536 45 H 3.458897 4.462237 5.682015 6.117250 5.431908 46 H 3.392906 3.774623 4.887145 5.588507 5.334952 47 H 4.023544 4.773227 5.700341 6.016894 5.436577 48 H 2.694131 3.215766 3.985099 4.326774 3.944739 31 32 33 34 35 31 C 0.000000 32 H 6.394348 0.000000 33 H 3.007201 4.171126 0.000000 34 H 4.430720 4.968528 4.929024 0.000000 35 H 2.752127 7.139601 4.711157 3.521938 0.000000 36 H 7.765368 8.926316 8.481017 5.355237 5.197968 37 H 9.048814 8.546979 9.173163 5.765786 6.792531 38 H 10.970986 9.255389 10.800039 7.133266 8.925395 39 H 9.467474 7.301322 9.421034 5.037737 8.087960 40 H 7.146952 6.400822 7.507509 2.779210 5.633546 41 H 3.371765 5.051150 4.100363 3.200609 4.519052 42 H 3.388026 7.751999 4.651476 6.942566 5.994087 43 H 2.135502 7.892807 3.989267 6.554592 4.482871 44 H 2.832002 5.174769 2.697882 3.619623 2.594621 45 H 4.116414 4.612451 3.798366 2.509897 3.130309 46 H 4.315278 7.305065 6.205780 2.587080 3.062304 47 H 4.432126 8.539726 6.767426 3.878628 2.507854 48 H 3.133007 7.758306 5.680018 3.686682 2.483773 36 37 38 39 40 36 H 0.000000 37 H 2.308428 0.000000 38 H 4.707732 2.461857 0.000000 39 H 6.292546 4.963791 4.307873 0.000000 40 H 4.753004 4.302031 4.961834 2.476683 0.000000 41 H 8.323690 8.952293 10.270529 7.559545 5.641083 42 H 11.055516 12.227583 13.955815 11.756315 9.639635 43 H 9.588462 11.027873 13.034536 11.591560 9.272659 44 H 5.890145 6.885718 8.825819 8.117726 5.950334 45 H 4.823825 5.399627 7.160440 6.420639 4.372989 46 H 5.800132 6.892459 8.486285 6.430084 4.083735 47 H 5.378552 6.993070 8.911702 7.610482 5.211483 48 H 6.706541 8.123307 9.949965 8.131392 5.737368 41 42 43 44 45 41 H 0.000000 42 H 4.287315 0.000000 43 H 4.957084 2.527124 0.000000 44 H 4.477896 5.981058 4.542124 0.000000 45 H 4.536310 7.172640 6.088136 1.774822 0.000000 46 H 3.612501 6.555996 6.160240 4.755008 4.347602 47 H 4.950679 6.939712 6.007011 4.913921 4.839828 48 H 3.548953 5.231084 4.650100 4.472717 4.752697 46 47 48 46 H 0.000000 47 H 1.776310 0.000000 48 H 1.777423 1.771808 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2384276 0.0727140 0.0646904 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.8100790084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.030542 0.003371 -0.002646 Rot= 1.000000 0.000043 0.000655 -0.000595 Ang= 0.10 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 2727 2592. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2203 1207. Error on total polarization charges = 0.01063 SCF Done: E(RM062X) = -1794.88239138 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000167050 0.000525476 -0.000371886 2 9 -0.000137775 0.001609524 0.000290745 3 9 -0.001050726 0.000254131 0.000541993 4 8 -0.001152414 -0.000110766 0.001214216 5 7 0.001156866 -0.000799471 0.001268853 6 7 -0.000515763 -0.002008792 0.001318749 7 7 -0.001032718 0.000751049 -0.000937350 8 7 -0.000336976 -0.000176528 -0.000951027 9 7 -0.000296976 0.000494253 -0.000954344 10 6 -0.003468648 0.000345914 -0.001616428 11 6 0.002503678 0.001118794 0.000391374 12 6 0.002066150 0.000231635 -0.000439503 13 6 -0.000535666 -0.000071432 0.000146113 14 6 -0.000070747 -0.000106628 0.000750050 15 6 0.000202960 -0.000001574 0.000323889 16 6 -0.000198639 -0.000849894 0.000068295 17 6 0.000047752 -0.000041518 -0.000175080 18 6 0.000786116 -0.000264201 -0.000158114 19 6 0.000315427 -0.000840450 0.001793204 20 6 0.000475177 -0.000121036 0.000149873 21 6 0.000556966 -0.000360848 -0.000950934 22 6 0.000609512 -0.000150800 -0.000810240 23 6 0.000305506 0.000127486 -0.000281215 24 6 -0.000951370 0.000280067 0.000726464 25 6 -0.000862561 0.000304344 0.000259980 26 6 -0.000217133 -0.001184654 -0.000468517 27 6 -0.000017541 0.000151598 0.000453081 28 6 0.000923652 -0.000034644 -0.000477085 29 6 0.000250488 -0.000179509 -0.000147220 30 6 0.000010289 -0.000121064 0.000258214 31 6 0.000224070 0.000148138 -0.000187722 32 1 -0.000380478 -0.000068529 -0.000159462 33 1 0.000365654 0.000040759 -0.000344995 34 1 0.000461873 0.000730030 -0.000017922 35 1 0.000310783 -0.000521551 0.000373779 36 1 0.000173663 -0.000013372 -0.000192788 37 1 -0.000115265 0.000170548 -0.000128308 38 1 0.000363299 -0.000132005 0.000029317 39 1 -0.000021611 0.000029663 0.000336542 40 1 -0.000232289 0.000166940 0.000000377 41 1 0.000108521 0.000023415 0.000177966 42 1 0.000115561 -0.000067530 0.000108650 43 1 -0.000100937 -0.000017365 0.000083694 44 1 -0.000757158 0.000647633 -0.000968274 45 1 0.000405357 0.000190228 -0.000108653 46 1 -0.000187183 0.000008144 -0.000223062 47 1 -0.000206562 -0.000214571 -0.000020030 48 1 0.000274865 0.000108965 0.000024742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003468648 RMS 0.000690065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003050955 RMS 0.000650162 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 1.53D-04 DEPred=-3.24D-04 R=-4.71D-01 Trust test=-4.71D-01 RLast= 2.27D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00237 0.00292 0.00309 0.00564 0.00728 Eigenvalues --- 0.01054 0.01106 0.01212 0.01323 0.01498 Eigenvalues --- 0.01576 0.01691 0.01706 0.01756 0.01794 Eigenvalues --- 0.02019 0.02095 0.02105 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02191 0.02205 0.02209 Eigenvalues --- 0.02213 0.02216 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02267 0.02281 0.02367 0.02458 Eigenvalues --- 0.02508 0.02548 0.02610 0.04246 0.04514 Eigenvalues --- 0.04769 0.05340 0.05417 0.05586 0.05656 Eigenvalues --- 0.05823 0.06469 0.07347 0.09377 0.12596 Eigenvalues --- 0.15057 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16051 0.16652 Eigenvalues --- 0.17360 0.17666 0.19305 0.21927 0.22069 Eigenvalues --- 0.22372 0.22749 0.23353 0.23529 0.23715 Eigenvalues --- 0.23753 0.24423 0.24637 0.24854 0.24977 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26398 0.27238 0.28137 0.29007 0.29076 Eigenvalues --- 0.30654 0.31485 0.33001 0.33698 0.34515 Eigenvalues --- 0.34535 0.34545 0.34633 0.34824 0.34836 Eigenvalues --- 0.35272 0.35381 0.35493 0.35501 0.35530 Eigenvalues --- 0.35549 0.35606 0.35720 0.35785 0.36028 Eigenvalues --- 0.36177 0.38234 0.39819 0.41888 0.42560 Eigenvalues --- 0.43073 0.43157 0.44528 0.45768 0.46289 Eigenvalues --- 0.46728 0.46805 0.46879 0.47054 0.47255 Eigenvalues --- 0.47807 0.48049 0.48228 0.49582 0.52294 Eigenvalues --- 0.52376 0.53758 0.54200 0.56312 0.59868 Eigenvalues --- 0.62959 0.64861 1.29538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.72603834D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39109 0.32474 0.28417 Iteration 1 RMS(Cart)= 0.10309116 RMS(Int)= 0.00113614 Iteration 2 RMS(Cart)= 0.00317053 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000550 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27922 -0.00049 0.00253 -0.00511 -0.00257 3.27665 R2 3.24312 0.00051 0.00163 -0.00191 -0.00028 3.24283 R3 2.55597 0.00060 0.00228 -0.00323 -0.00095 2.55502 R4 2.54243 -0.00120 -0.00521 0.00775 0.00254 2.54497 R5 2.65861 -0.00074 -0.00456 0.00686 0.00229 2.66090 R6 1.84160 -0.00041 -0.00259 0.00427 0.00168 1.84328 R7 2.54984 -0.00183 -0.00097 -0.00007 -0.00104 2.54881 R8 2.53952 0.00143 0.00358 -0.00450 -0.00092 2.53860 R9 2.74374 -0.00147 -0.00573 0.00810 0.00236 2.74610 R10 2.49351 -0.00004 -0.00040 0.00061 0.00021 2.49372 R11 2.56999 -0.00023 -0.00043 0.00043 -0.00000 2.56999 R12 2.49973 -0.00305 -0.00505 0.00590 0.00085 2.50058 R13 2.46015 -0.00057 -0.00190 0.00303 0.00114 2.46129 R14 2.61152 -0.00061 -0.00084 0.00090 0.00006 2.61158 R15 2.18901 -0.00100 -0.00088 0.00111 0.00023 2.18923 R16 2.04306 -0.00041 -0.00066 0.00049 -0.00017 2.04289 R17 2.04367 -0.00000 0.00030 -0.00055 -0.00026 2.04341 R18 2.93187 -0.00071 -0.00095 0.00095 0.00000 2.93188 R19 2.06031 0.00114 0.00141 -0.00103 0.00038 2.06070 R20 2.06152 -0.00019 0.00087 -0.00170 -0.00083 2.06069 R21 2.94815 0.00019 -0.00056 0.00228 0.00172 2.94986 R22 2.88081 -0.00038 0.00036 -0.00198 -0.00162 2.87919 R23 2.89991 0.00001 -0.00005 0.00010 0.00006 2.89997 R24 2.84969 -0.00131 -0.00200 0.00265 0.00064 2.85033 R25 2.06505 -0.00063 0.00061 -0.00144 -0.00083 2.06422 R26 2.06372 -0.00020 -0.00043 0.00046 0.00003 2.06375 R27 2.06291 0.00029 0.00059 -0.00056 0.00003 2.06294 R28 2.06444 0.00001 -0.00002 0.00001 -0.00002 2.06442 R29 2.58299 0.00033 -0.00001 0.00007 0.00006 2.58305 R30 2.04128 -0.00025 -0.00049 0.00047 -0.00002 2.04125 R31 2.78576 0.00021 0.00001 0.00031 0.00032 2.78608 R32 2.71624 0.00068 0.00115 -0.00111 0.00004 2.71629 R33 2.64945 -0.00089 -0.00165 0.00180 0.00015 2.64960 R34 2.64890 -0.00125 -0.00188 0.00187 -0.00001 2.64888 R35 2.61869 0.00034 -0.00012 0.00055 0.00043 2.61912 R36 2.04934 0.00012 0.00053 -0.00074 -0.00021 2.04914 R37 2.64756 -0.00112 -0.00135 0.00107 -0.00028 2.64728 R38 2.04851 -0.00004 0.00015 -0.00032 -0.00017 2.04834 R39 2.64527 -0.00071 -0.00115 0.00114 -0.00000 2.64526 R40 2.62031 0.00048 0.00014 0.00028 0.00041 2.62072 R41 2.04897 -0.00015 0.00001 -0.00022 -0.00021 2.04875 R42 2.04808 -0.00004 0.00006 -0.00014 -0.00007 2.04800 R43 2.63586 -0.00034 -0.00055 0.00039 -0.00016 2.63571 R44 2.63541 0.00074 0.00012 0.00031 0.00042 2.63583 R45 2.61974 -0.00019 0.00057 -0.00118 -0.00062 2.61912 R46 2.04517 0.00013 0.00006 0.00011 0.00017 2.04534 R47 2.61873 -0.00037 0.00025 -0.00074 -0.00049 2.61824 R48 2.62864 0.00020 0.00001 0.00024 0.00025 2.62889 R49 2.04740 -0.00012 -0.00011 0.00002 -0.00009 2.04732 R50 2.61747 -0.00021 -0.00056 0.00075 0.00019 2.61766 R51 2.04754 0.00004 0.00016 -0.00023 -0.00006 2.04748 A1 1.56377 -0.00081 -0.00165 0.00195 0.00030 1.56407 A2 1.86223 0.00016 0.00680 -0.01055 -0.00376 1.85848 A3 1.91179 0.00112 0.00028 0.00199 0.00227 1.91406 A4 2.11158 -0.00072 -0.00453 0.00569 0.00116 2.11274 A5 2.25719 -0.00040 0.00381 -0.00690 -0.00308 2.25412 A6 1.79642 -0.00262 -0.00286 -0.00081 -0.00367 1.79275 A7 1.79092 -0.00159 -0.00120 -0.00220 -0.00340 1.78753 A8 1.95336 0.00007 0.00063 -0.00021 0.00042 1.95379 A9 2.00005 0.00268 0.00317 0.00100 0.00418 2.00422 A10 2.12759 -0.00138 -0.00132 -0.00110 -0.00242 2.12516 A11 2.15552 -0.00129 -0.00184 0.00009 -0.00175 2.15377 A12 1.92558 0.00042 0.00059 0.00002 0.00061 1.92619 A13 2.14170 0.00019 -0.00006 0.00107 0.00101 2.14272 A14 2.21580 -0.00061 -0.00047 -0.00122 -0.00168 2.21412 A15 1.94356 0.00048 -0.00095 0.00326 0.00231 1.94587 A16 1.90357 -0.00010 0.00344 -0.00672 -0.00328 1.90029 A17 1.86083 -0.00035 -0.00216 0.00186 -0.00030 1.86053 A18 1.93480 -0.00064 -0.00371 0.00442 0.00071 1.93551 A19 1.91823 0.00025 0.00143 -0.00165 -0.00021 1.91801 A20 1.90097 0.00037 0.00211 -0.00142 0.00069 1.90166 A21 1.91426 0.00014 0.00159 -0.00288 -0.00129 1.91296 A22 1.93062 -0.00127 -0.00280 0.00485 0.00206 1.93268 A23 1.86788 0.00047 -0.00078 -0.00116 -0.00195 1.86593 A24 1.91684 0.00149 0.00268 0.00046 0.00315 1.91999 A25 1.90785 -0.00173 -0.00303 0.00193 -0.00110 1.90675 A26 1.92572 0.00085 0.00221 -0.00327 -0.00106 1.92467 A27 1.93887 0.00023 -0.00204 0.00216 0.00014 1.93902 A28 1.92880 -0.00006 -0.00276 0.00717 0.00442 1.93322 A29 1.88726 0.00004 0.00169 -0.00268 -0.00101 1.88626 A30 1.91455 -0.00086 -0.00167 -0.00081 -0.00245 1.91209 A31 1.90748 -0.00008 0.00255 -0.00514 -0.00259 1.90489 A32 1.88580 0.00075 0.00244 -0.00097 0.00147 1.88727 A33 1.91879 0.00028 -0.00265 0.00480 0.00215 1.92094 A34 1.92226 0.00015 0.00242 -0.00316 -0.00073 1.92153 A35 1.92889 -0.00026 -0.00043 -0.00018 -0.00060 1.92829 A36 1.90007 -0.00014 0.00105 -0.00175 -0.00071 1.89936 A37 1.90078 -0.00014 -0.00160 0.00181 0.00022 1.90100 A38 1.89251 0.00009 0.00122 -0.00158 -0.00036 1.89215 A39 1.98693 0.00082 0.00065 -0.00073 -0.00010 1.98683 A40 2.13171 0.00141 -0.00145 0.00382 0.00234 2.13405 A41 2.16432 -0.00224 0.00087 -0.00343 -0.00258 2.16174 A42 1.92472 0.00050 0.00072 -0.00017 0.00055 1.92527 A43 2.10995 -0.00019 0.00172 -0.00318 -0.00145 2.10850 A44 2.24828 -0.00031 -0.00248 0.00339 0.00091 2.24919 A45 1.99591 -0.00058 -0.00034 -0.00088 -0.00122 1.99469 A46 2.08409 0.00038 -0.00011 0.00108 0.00097 2.08506 A47 2.20311 0.00019 0.00044 -0.00019 0.00025 2.20336 A48 2.10979 0.00021 0.00127 -0.00174 -0.00047 2.10932 A49 2.09010 0.00028 -0.00004 0.00069 0.00065 2.09075 A50 2.08329 -0.00049 -0.00123 0.00105 -0.00018 2.08311 A51 2.10413 0.00037 0.00080 -0.00065 0.00015 2.10428 A52 2.09994 -0.00038 -0.00195 0.00230 0.00035 2.10028 A53 2.07901 0.00001 0.00110 -0.00160 -0.00050 2.07851 A54 2.08488 0.00035 0.00165 -0.00206 -0.00041 2.08447 A55 2.10112 0.00022 0.00203 -0.00258 -0.00055 2.10057 A56 2.09715 -0.00057 -0.00369 0.00464 0.00096 2.09811 A57 2.08898 0.00015 0.00100 -0.00121 -0.00021 2.08877 A58 2.08910 0.00072 0.00259 -0.00309 -0.00050 2.08861 A59 2.10510 -0.00087 -0.00359 0.00430 0.00071 2.10581 A60 2.08401 0.00062 0.00277 -0.00337 -0.00060 2.08340 A61 2.09686 -0.00062 -0.00364 0.00453 0.00089 2.09775 A62 2.10231 0.00000 0.00088 -0.00116 -0.00029 2.10202 A63 2.10492 0.00003 -0.00042 0.00076 0.00034 2.10526 A64 2.08530 -0.00030 -0.00238 0.00319 0.00081 2.08610 A65 2.09293 0.00027 0.00281 -0.00396 -0.00115 2.09179 A66 2.10920 -0.00169 -0.00206 0.00046 -0.00158 2.10762 A67 2.12819 0.00156 0.00089 0.00056 0.00147 2.12966 A68 2.04559 0.00013 0.00092 -0.00092 0.00001 2.04560 A69 2.08805 0.00010 0.00040 -0.00071 -0.00031 2.08774 A70 2.09598 -0.00015 -0.00197 0.00291 0.00095 2.09693 A71 2.09915 0.00005 0.00154 -0.00218 -0.00063 2.09852 A72 2.06698 0.00018 0.00226 -0.00343 -0.00117 2.06581 A73 2.07435 -0.00018 -0.00052 0.00062 0.00010 2.07444 A74 2.14185 -0.00000 -0.00174 0.00281 0.00108 2.14293 A75 2.06206 0.00005 0.00135 -0.00218 -0.00083 2.06123 A76 2.09870 -0.00015 -0.00299 0.00462 0.00163 2.10032 A77 2.12242 0.00010 0.00165 -0.00244 -0.00079 2.12163 A78 2.07848 0.00018 -0.00006 0.00043 0.00037 2.07885 A79 2.12293 0.00003 0.00161 -0.00248 -0.00087 2.12206 A80 2.08178 -0.00022 -0.00155 0.00205 0.00050 2.08228 A81 2.07673 0.00114 0.00176 -0.00129 0.00047 2.07721 A82 2.05612 -0.00069 -0.00094 0.00069 -0.00026 2.05586 A83 2.15030 -0.00046 -0.00085 0.00057 -0.00029 2.15001 A84 3.13085 0.00097 0.00768 0.00444 0.01211 3.14296 A85 3.14741 -0.00037 -0.00440 0.00270 -0.00170 3.14572 D1 0.00257 -0.00005 -0.00318 0.00658 0.00340 0.00597 D2 3.12253 -0.00028 0.00134 -0.01098 -0.00967 3.11286 D3 0.00499 0.00005 0.00203 -0.00366 -0.00163 0.00336 D4 -3.11514 0.00003 0.00372 -0.00599 -0.00228 -3.11741 D5 1.21985 0.00051 -0.05264 0.08105 0.02841 1.24826 D6 -0.89711 -0.00063 -0.05524 0.07923 0.02399 -0.87311 D7 -2.99553 -0.00121 -0.05584 0.08112 0.02529 -2.97023 D8 0.00521 0.00012 0.00211 -0.00160 0.00051 0.00572 D9 3.07599 0.00011 -0.00321 0.00856 0.00534 3.08133 D10 -0.00665 -0.00013 -0.00216 0.00111 -0.00105 -0.00770 D11 -3.13328 -0.00021 -0.00787 0.01011 0.00226 -3.13103 D12 -3.06975 -0.00012 0.00426 -0.01088 -0.00664 -3.07639 D13 0.08680 -0.00019 -0.00145 -0.00187 -0.00333 0.08347 D14 -1.56703 -0.00036 -0.01120 0.01637 0.00517 -1.56185 D15 2.57539 0.00020 -0.00825 0.01325 0.00500 2.58039 D16 0.52533 0.00001 -0.01134 0.01738 0.00604 0.53137 D17 1.48827 -0.00030 -0.01799 0.02931 0.01132 1.49959 D18 -0.65250 0.00026 -0.01504 0.02620 0.01115 -0.64135 D19 -2.70256 0.00006 -0.01813 0.03033 0.01219 -2.69037 D20 -0.00223 -0.00009 -0.00147 0.00164 0.00017 -0.00207 D21 3.13090 0.00001 -0.00032 0.00065 0.00033 3.13124 D22 -0.00158 0.00002 0.00024 -0.00100 -0.00076 -0.00234 D23 -3.13457 -0.00008 -0.00094 0.00002 -0.00093 -3.13549 D24 0.00487 0.00006 0.00115 -0.00010 0.00104 0.00591 D25 3.13072 0.00015 0.00715 -0.00956 -0.00240 3.12832 D26 -0.00936 0.00003 0.00337 -0.00753 -0.00416 -0.01353 D27 -3.12886 0.00022 -0.00121 0.01031 0.00907 -3.11979 D28 0.01353 -0.00001 -0.00177 0.00465 0.00288 0.01641 D29 -3.14042 -0.00001 -0.00276 0.00544 0.00267 -3.13775 D30 0.96176 0.00015 -0.01885 0.01377 -0.00507 0.95669 D31 3.08699 -0.00038 -0.01955 0.01824 -0.00131 3.08567 D32 -1.08113 0.00051 -0.01706 0.01572 -0.00134 -1.08247 D33 3.08447 -0.00009 -0.01768 0.01051 -0.00717 3.07730 D34 -1.07348 -0.00062 -0.01838 0.01497 -0.00341 -1.07690 D35 1.04158 0.00027 -0.01589 0.01245 -0.00344 1.03814 D36 -1.09628 0.00013 -0.01649 0.01050 -0.00599 -1.10227 D37 1.02895 -0.00040 -0.01719 0.01496 -0.00224 1.02671 D38 -3.13917 0.00049 -0.01470 0.01244 -0.00226 -3.14143 D39 -0.97045 -0.00046 -0.01918 -0.05750 -0.07667 -1.04712 D40 1.15889 -0.00143 -0.02454 -0.05211 -0.07665 1.08224 D41 -3.06353 -0.00053 -0.02216 -0.05079 -0.07295 -3.13648 D42 -3.08587 -0.00079 -0.02113 -0.05735 -0.07848 3.11883 D43 -0.95654 -0.00177 -0.02649 -0.05196 -0.07845 -1.03499 D44 1.10422 -0.00086 -0.02410 -0.05064 -0.07475 1.02947 D45 1.09302 -0.00014 -0.02051 -0.05796 -0.07847 1.01456 D46 -3.06083 -0.00112 -0.02587 -0.05257 -0.07844 -3.13927 D47 -1.00006 -0.00021 -0.02349 -0.05126 -0.07474 -1.07480 D48 -0.05266 0.00048 0.01617 0.01664 0.03281 -0.01985 D49 3.11145 0.00103 0.02638 0.01112 0.03751 -3.13422 D50 2.01931 -0.00002 0.01599 0.01360 0.02958 2.04889 D51 -1.09976 0.00053 0.02621 0.00807 0.03428 -1.06548 D52 -2.15421 0.00125 0.01876 0.01335 0.03211 -2.12210 D53 1.00990 0.00180 0.02898 0.00783 0.03681 1.04672 D54 1.02190 -0.00025 -0.00783 0.01577 0.00793 1.02983 D55 3.11558 -0.00015 -0.00669 0.01465 0.00796 3.12354 D56 -1.07688 -0.00010 -0.00389 0.01054 0.00665 -1.07022 D57 -1.11571 0.00025 -0.00187 0.00580 0.00393 -1.11177 D58 0.97798 0.00035 -0.00073 0.00469 0.00396 0.98194 D59 3.06870 0.00040 0.00207 0.00058 0.00266 3.07136 D60 3.10292 -0.00011 -0.00538 0.01051 0.00513 3.10805 D61 -1.08658 -0.00001 -0.00424 0.00939 0.00516 -1.08142 D62 1.00415 0.00004 -0.00143 0.00528 0.00385 1.00800 D63 2.39601 0.00007 -0.01142 0.00723 -0.00419 2.39182 D64 -0.76945 -0.00015 -0.00645 -0.01210 -0.01854 -0.78800 D65 -1.74360 -0.00026 -0.01691 0.01419 -0.00272 -1.74632 D66 1.37413 -0.00048 -0.01194 -0.00514 -0.01708 1.35705 D67 0.33435 -0.00040 -0.01334 0.00697 -0.00638 0.32797 D68 -2.83111 -0.00062 -0.00837 -0.01236 -0.02074 -2.85184 D69 -0.01137 -0.00003 -0.00063 0.00033 -0.00029 -0.01166 D70 -3.13961 -0.00003 0.00045 -0.00053 -0.00008 -3.13969 D71 3.10659 -0.00001 -0.00241 0.00279 0.00038 3.10697 D72 -0.02166 -0.00002 -0.00133 0.00193 0.00060 -0.02106 D73 2.85121 0.00002 -0.00235 0.00486 0.00252 2.85373 D74 -0.29118 0.00002 -0.00329 0.00615 0.00286 -0.28832 D75 -0.30434 0.00002 -0.00348 0.00575 0.00227 -0.30207 D76 2.83646 0.00001 -0.00442 0.00704 0.00261 2.83907 D77 3.12913 0.00000 -0.00190 0.00311 0.00121 3.13034 D78 -0.02868 -0.00005 -0.00453 0.00621 0.00168 -0.02700 D79 -0.01167 0.00001 -0.00096 0.00183 0.00087 -0.01080 D80 3.11370 -0.00004 -0.00359 0.00493 0.00134 3.11505 D81 -3.13289 0.00001 0.00207 -0.00313 -0.00106 -3.13395 D82 -0.00016 0.00004 0.00319 -0.00457 -0.00138 -0.00154 D83 0.00792 0.00000 0.00114 -0.00186 -0.00073 0.00719 D84 3.14065 0.00003 0.00226 -0.00331 -0.00104 3.13961 D85 0.00762 -0.00002 -0.00024 -0.00004 -0.00027 0.00734 D86 3.14031 -0.00003 -0.00086 0.00072 -0.00014 3.14018 D87 -3.11795 0.00004 0.00239 -0.00314 -0.00075 -3.11870 D88 0.01475 0.00003 0.00178 -0.00239 -0.00061 0.01414 D89 3.13792 0.00003 0.00150 -0.00219 -0.00069 3.13723 D90 0.00023 0.00002 0.00128 -0.00176 -0.00048 -0.00025 D91 0.00521 0.00003 0.00208 -0.00290 -0.00082 0.00439 D92 -3.13249 0.00003 0.00187 -0.00247 -0.00060 -3.13309 D93 3.14158 -0.00001 -0.00132 0.00215 0.00083 -3.14078 D94 0.00462 -0.00004 -0.00230 0.00317 0.00087 0.00549 D95 -0.00391 -0.00001 -0.00111 0.00172 0.00062 -0.00330 D96 -3.14087 -0.00004 -0.00210 0.00275 0.00065 -3.14022 D97 -0.00022 -0.00000 -0.00011 0.00010 -0.00001 -0.00023 D98 -3.13291 -0.00003 -0.00122 0.00152 0.00030 -3.13261 D99 3.13672 0.00002 0.00087 -0.00091 -0.00004 3.13668 D100 0.00403 -0.00000 -0.00024 0.00050 0.00027 0.00430 D101 -3.11271 0.00009 0.00428 -0.00338 0.00091 -3.11180 D102 0.02528 0.00019 0.00055 0.00353 0.00408 0.02936 D103 0.00740 -0.00041 -0.00547 0.00191 -0.00356 0.00384 D104 -3.13780 -0.00031 -0.00920 0.00882 -0.00039 -3.13818 D105 -0.02198 0.00055 -0.00174 0.00831 0.00659 -0.01539 D106 3.11098 -0.00017 -0.00514 0.00441 -0.00072 3.11026 D107 3.14135 0.00110 0.00819 0.00296 0.01115 -3.13068 D108 -0.00888 0.00039 0.00479 -0.00094 0.00385 -0.00503 D109 3.13731 0.00017 0.00264 -0.00149 0.00114 3.13845 D110 -0.00124 0.00015 0.00268 -0.00198 0.00070 -0.00054 D111 -0.00068 0.00007 0.00640 -0.00843 -0.00203 -0.00271 D112 -3.13922 0.00005 0.00644 -0.00891 -0.00248 3.14149 D113 3.14070 0.00015 0.00121 0.00044 0.00166 -3.14083 D114 0.00184 -0.00009 -0.00152 0.00115 -0.00037 0.00147 D115 -0.00395 0.00017 0.00118 0.00092 0.00210 -0.00185 D116 3.14038 -0.00007 -0.00155 0.00163 0.00007 3.14045 D117 0.00266 -0.00020 -0.00198 0.00011 -0.00188 0.00079 D118 -3.13894 -0.00036 -0.00258 -0.00135 -0.00392 3.14033 D119 3.14148 0.00004 0.00079 -0.00060 0.00018 -3.14152 D120 -0.00012 -0.00012 0.00019 -0.00205 -0.00186 -0.00198 D121 3.13689 -0.00077 -0.00439 -0.00394 -0.00833 3.12856 D122 0.00384 -0.00008 -0.00104 -0.00008 -0.00112 0.00273 D123 -0.00469 -0.00062 -0.00381 -0.00252 -0.00634 -0.01103 D124 -3.13774 0.00008 -0.00046 0.00134 0.00088 -3.13686 Item Value Threshold Converged? Maximum Force 0.003051 0.000002 NO RMS Force 0.000650 0.000001 NO Maximum Displacement 0.405687 0.000006 NO RMS Displacement 0.103688 0.000004 NO Predicted change in Energy=-4.019019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.974573 7.902407 6.670639 2 9 0 -1.997504 10.810093 2.873904 3 9 0 2.372253 9.474104 -0.033958 4 8 0 1.102305 8.425428 4.474495 5 7 0 1.136141 11.205660 5.044213 6 7 0 2.192436 10.942244 5.840474 7 7 0 2.699993 12.584309 4.376102 8 7 0 -0.482521 7.363502 6.504687 9 7 0 3.728279 4.221632 12.032861 10 6 0 3.103457 11.791872 5.405082 11 6 0 1.456087 12.179704 4.176164 12 6 0 -0.086467 10.425876 5.138466 13 6 0 -0.046933 9.191244 4.199734 14 6 0 -1.339053 8.335788 4.387726 15 6 0 -1.340890 7.123745 3.446482 16 6 0 -1.466624 7.866425 5.815480 17 6 0 -2.204183 7.202845 8.035149 18 6 0 -0.879258 6.990279 7.774803 19 6 0 2.949618 4.693892 11.316786 20 6 0 0.107764 6.404225 8.699990 21 6 0 -0.151022 6.331778 10.076103 22 6 0 0.775477 5.767557 10.938767 23 6 0 1.982675 5.275226 10.426176 24 6 0 2.258768 5.348227 9.055804 25 6 0 1.321868 5.911216 8.202256 26 6 0 0.069100 9.661990 2.755333 27 6 0 1.184726 9.333361 1.985447 28 6 0 1.282515 9.803776 0.685412 29 6 0 0.310086 10.598355 0.100032 30 6 0 -0.808518 10.930080 0.857647 31 6 0 -0.906609 10.458830 2.156529 32 1 0 4.087946 11.847204 5.848237 33 1 0 0.758848 12.563611 3.444218 34 1 0 0.950238 7.998208 5.338097 35 1 0 -2.200178 8.967891 4.159443 36 1 0 -2.764527 6.973540 8.929706 37 1 0 -1.074313 6.730535 10.481510 38 1 0 0.572423 5.714515 12.002191 39 1 0 3.194911 4.963719 8.666988 40 1 0 1.524001 5.964123 7.138832 41 1 0 1.969334 8.714827 2.401717 42 1 0 0.427580 10.945221 -0.919586 43 1 0 -1.602365 11.548888 0.456631 44 1 0 -0.934314 11.068840 4.899960 45 1 0 -0.169349 10.100645 6.176003 46 1 0 -0.466435 6.498526 3.639082 47 1 0 -2.241744 6.527687 3.604263 48 1 0 -1.320811 7.449361 2.403886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.881035 0.000000 3 F 8.718394 5.416208 0.000000 4 O 4.660207 4.225795 4.799858 0.000000 5 N 5.518579 3.832290 5.505822 2.838206 0.000000 6 N 6.052088 5.135524 6.057782 3.064091 1.348770 7 N 7.706219 5.241271 5.406424 4.456297 2.189219 8 N 2.555050 5.230368 7.440312 2.785864 4.417604 9 N 9.339686 12.652229 13.230094 9.038613 10.214549 10 C 7.326119 5.778456 5.957337 4.025363 2.084275 11 C 6.644428 3.936877 5.087706 3.782691 1.343367 12 C 4.129965 2.987964 5.805613 2.419882 1.453174 13 C 4.041973 2.860634 4.884324 1.408089 2.484085 14 C 2.841555 2.974458 5.883948 2.444544 3.846262 15 C 3.697353 3.787896 5.605808 2.953031 5.034924 16 C 1.733927 4.195222 7.178965 2.951291 4.303455 17 C 1.716034 6.300270 9.550543 5.010571 6.010490 18 C 2.538010 6.313499 8.815807 4.108318 5.411783 19 C 8.183965 11.539679 12.329767 8.009611 9.221550 20 C 3.982915 7.601783 9.530683 4.788442 6.121768 21 C 4.694304 8.679658 10.883678 6.110008 7.122600 22 C 6.069380 9.907503 11.691402 6.996992 8.028002 23 C 6.751329 10.174154 11.278154 6.791269 8.053086 24 C 6.292909 9.282442 9.982961 5.638702 7.187675 25 C 4.976956 7.962950 9.035081 4.501740 6.167566 26 C 5.262100 2.367077 3.622148 2.356293 2.959808 27 C 6.426385 3.618934 2.346918 2.650754 3.586630 28 C 7.586893 4.069484 1.346739 4.036022 4.581032 29 C 7.824960 3.614439 2.352537 4.948247 5.049367 30 C 6.902860 2.343795 3.610005 4.796470 4.624389 31 C 5.584708 1.352060 4.064340 3.680139 3.615148 32 H 8.131232 6.852369 6.570801 4.744446 3.125890 33 H 6.787860 3.316256 4.924006 4.278317 2.132221 34 H 4.145961 4.761106 5.749727 0.975422 3.226247 35 H 2.835675 2.255526 6.224788 3.361535 4.113569 36 H 2.451591 7.209730 10.629516 6.075300 6.944286 37 H 4.416674 8.681633 11.400924 6.610186 7.380857 38 H 6.767089 10.765457 12.737456 8.018480 8.881661 39 H 7.119257 9.731449 9.834978 5.825755 7.504989 40 H 4.920703 7.353506 8.030468 3.651649 5.657878 41 H 6.582244 4.510976 2.582897 2.265370 3.725754 42 H 8.856912 4.504427 2.594278 5.991722 6.011388 43 H 7.334418 2.558351 4.510321 5.763201 5.353796 44 H 4.162243 2.302656 6.149806 3.363996 2.079979 45 H 3.598082 3.840485 6.739133 2.705288 2.050930 46 H 4.177556 4.638888 5.513931 2.621414 5.167180 47 H 3.439412 4.351102 6.573203 3.942257 5.947016 48 H 4.598409 3.460254 4.866353 3.333410 5.207468 6 7 8 9 10 6 N 0.000000 7 N 2.257959 0.000000 8 N 4.517075 6.474264 0.000000 9 N 9.266665 11.384977 7.626460 0.000000 10 C 1.319619 1.359978 5.803346 10.080991 0.000000 11 C 2.200783 1.323247 5.689992 11.411461 2.091526 12 C 2.439846 3.606160 3.376618 10.028839 3.480322 13 C 3.282195 4.369165 2.973749 10.015345 4.259235 14 C 4.623366 5.862079 2.482037 10.052473 5.719741 15 C 5.726826 6.856435 3.185419 10.384827 6.736449 16 C 4.780168 6.456852 1.302457 8.884107 6.038477 17 C 6.174946 8.148602 2.309165 7.750060 7.493161 18 C 5.366094 7.460254 1.381988 6.857540 6.673297 19 C 8.342974 10.511617 6.485576 1.158493 9.238681 20 C 5.754677 7.975532 2.467388 5.383295 6.989802 21 C 6.684963 8.928182 3.732206 4.830175 7.888136 22 C 7.401199 9.656110 4.877568 3.507985 8.504912 23 C 7.292994 9.515285 5.080962 2.595886 8.302664 24 C 6.452579 8.628742 4.252553 3.505930 7.453981 25 C 5.625580 7.814657 2.871706 4.828980 6.751323 26 C 3.957993 4.253051 4.432266 11.360440 4.556851 27 C 4.297118 4.310445 5.204189 11.556382 4.628144 28 C 5.357120 4.833405 6.552423 12.880477 5.435406 29 C 6.050965 5.285872 7.218871 13.954893 6.113179 30 C 5.816738 5.236950 6.686988 13.801131 6.060148 31 C 4.838308 4.738327 5.354192 12.566891 5.330171 32 H 2.100469 2.153351 6.436123 9.824880 1.081049 33 H 3.228940 2.153342 6.160243 12.335757 3.152421 34 H 3.234623 5.001939 1.953608 8.173121 4.362651 35 H 5.100882 6.094021 3.320328 10.939117 6.136369 36 H 7.061547 9.059637 3.352662 7.704485 8.370935 37 H 7.067486 9.262185 4.070134 5.636148 8.297049 38 H 8.241380 10.482264 5.835634 3.491284 9.319992 39 H 6.688565 8.759569 4.894692 3.487732 7.567831 40 H 5.187893 7.269285 2.527160 5.643282 6.281977 41 H 4.103196 4.405105 4.967095 10.772262 4.446869 42 H 6.986641 5.991225 8.293179 14.962191 6.919434 43 H 6.614704 5.911398 7.439791 14.700801 6.833079 44 H 3.267592 3.972312 4.063102 10.931711 4.132979 45 H 2.529605 4.200162 2.774537 9.168265 3.763752 46 H 5.626931 6.899726 2.993348 9.655848 6.624379 47 H 6.644615 7.854882 3.493696 10.583021 7.715295 48 H 6.029368 6.813530 4.186486 11.341459 6.887578 11 12 13 14 15 11 C 0.000000 12 C 2.526145 0.000000 13 C 3.345223 1.551482 0.000000 14 C 4.757442 2.549716 1.561000 0.000000 15 C 5.823937 3.916690 2.552698 1.534598 0.000000 16 C 5.462048 2.985628 2.526124 1.508330 2.485867 17 C 7.284124 4.823217 4.828857 3.916083 4.669838 18 C 6.733065 4.402513 4.279968 3.673431 4.354914 19 C 10.452583 8.957962 8.936326 8.925692 9.287321 20 C 7.459164 5.375487 5.295631 4.941643 5.496876 21 C 8.461105 6.414520 6.535984 6.146959 6.781951 22 C 9.344071 7.489084 7.603457 7.347325 7.902695 23 C 9.328010 7.666188 7.630406 7.540809 7.948537 24 C 8.433520 6.828484 6.608060 6.607632 6.897427 25 C 7.451266 5.634924 5.352792 5.244968 5.583716 26 C 3.206459 2.507398 1.523601 2.531090 2.984702 27 C 3.602020 3.570861 2.537764 3.624301 3.660022 28 C 4.226170 4.700086 3.806979 4.768096 4.657073 29 C 4.519827 5.056957 4.349136 5.120858 5.098761 30 C 4.207439 4.370467 3.843580 4.412853 4.633970 31 C 3.552838 3.092841 2.553528 3.110073 3.602135 32 H 3.135772 4.466505 5.183523 6.626874 7.586287 33 H 1.081329 2.855686 3.548654 4.813095 5.831042 34 H 4.369310 2.647297 1.927058 2.501604 3.097122 35 H 4.866651 2.748087 2.165173 1.092339 2.155821 36 H 8.216684 5.784820 5.888647 4.951493 5.667014 37 H 8.709406 6.571112 6.824318 6.307229 7.051050 38 H 10.189516 8.351155 8.564437 8.276769 8.879575 39 H 8.675336 7.283754 6.952544 7.088002 7.245197 40 H 6.885889 5.148040 4.639013 4.624983 4.815161 41 H 3.926507 3.826722 2.743204 3.877284 3.818463 42 H 5.343074 6.101963 5.432222 6.172333 6.065783 43 H 4.856643 5.047641 4.689209 5.083980 5.346913 44 H 2.733480 1.090474 2.191604 2.809942 4.223942 45 H 3.311176 1.090472 2.178906 2.771437 4.205321 46 H 6.021655 4.220972 2.782273 2.167363 1.092092 47 H 6.778371 4.711144 3.502331 2.167462 1.091658 48 H 5.764397 4.226248 2.807489 2.172948 1.092445 16 17 18 19 20 16 C 0.000000 17 C 2.431308 0.000000 18 C 2.225214 1.366890 0.000000 19 C 7.735148 6.604971 5.699064 0.000000 20 C 3.596821 2.534740 1.474328 4.224807 0.000000 21 C 4.715809 3.023197 2.501986 3.719669 1.402107 22 C 5.973302 4.401071 3.774105 2.454087 2.421427 23 C 6.314309 5.192543 4.261672 1.437398 2.787409 24 C 5.542524 4.939562 3.766233 2.453052 2.422510 25 C 4.158753 3.758891 2.488383 3.719106 1.401729 26 C 3.866135 6.252332 5.764764 10.309115 6.778899 27 C 4.883719 7.254150 6.577743 10.569456 7.404375 28 C 6.134223 8.540523 7.927704 11.912861 8.784671 29 C 6.579246 8.989834 8.563577 12.947794 9.570315 30 C 5.865082 8.207112 7.960784 12.743909 9.100839 31 C 4.519082 6.844217 6.602772 11.489791 7.764383 32 H 6.833807 8.120562 7.209334 9.075829 7.321227 33 H 5.713069 7.654672 7.245646 11.345011 8.123120 34 H 2.467080 4.225762 3.209442 7.117636 3.814822 35 H 2.119856 4.258697 4.327425 9.798726 5.702240 36 H 3.490015 1.080185 2.210955 6.598969 2.937166 37 H 4.818298 2.735757 2.726129 4.586678 2.162776 38 H 6.860308 5.065777 4.648200 2.676286 3.405311 39 H 6.187625 5.879041 4.637003 2.674772 3.406849 40 H 3.783365 4.029538 2.689445 4.593601 2.153284 41 H 4.917252 7.172160 6.321281 9.828903 6.962224 42 H 7.643828 10.055786 9.640633 13.970275 10.642329 43 H 6.503555 8.756952 8.652135 13.625509 9.866360 44 H 3.372980 5.136915 4.990232 9.843807 6.106127 45 H 2.608569 3.999276 3.568544 8.086321 4.484509 46 H 2.758302 4.779250 4.185263 8.594955 5.094250 47 H 2.698613 4.482187 4.411775 9.476078 5.612652 48 H 3.440084 5.705457 5.408555 10.260066 6.540188 21 22 23 24 25 21 C 0.000000 22 C 1.385978 0.000000 23 C 2.406557 1.400881 0.000000 24 C 2.795616 2.433421 1.399813 0.000000 25 C 2.420244 2.794222 2.405613 1.386825 0.000000 26 C 8.045647 9.090334 9.041422 7.943496 6.731025 27 C 8.732264 9.645952 9.399527 8.186869 7.097788 28 C 10.114093 11.030841 10.764780 9.532495 8.465017 29 C 10.859939 11.875663 11.737228 10.562531 9.414829 30 C 10.322626 11.436331 11.459707 10.381479 9.147175 31 C 8.962316 10.097780 10.178643 9.150840 7.886552 32 H 8.140246 8.593489 8.281340 7.474696 6.959062 33 H 9.145791 10.117059 10.166910 9.262906 8.198187 34 H 5.141834 6.031074 5.862518 4.749316 3.563292 35 H 6.793747 8.065724 8.390708 7.547087 6.171905 36 H 2.925148 4.245274 5.259242 5.281197 4.284430 37 H 1.084356 2.134978 3.386172 3.879799 3.407047 38 H 2.148070 1.083935 2.160002 3.414546 3.878127 39 H 3.879750 3.414791 2.159003 1.084153 2.149888 40 H 3.401240 3.877942 3.389925 2.143360 1.083756 41 H 8.310898 9.110045 8.730578 7.462885 6.475006 42 H 11.938334 12.944102 12.778634 11.583955 10.457005 43 H 11.038970 12.204634 12.312725 11.282834 10.016446 44 H 7.060153 8.215484 8.521377 7.758365 6.526607 45 H 5.423603 6.507862 6.780845 6.064197 4.886793 46 H 6.446900 7.440568 7.318419 6.171775 4.936143 47 H 6.803985 7.967206 8.121138 7.166941 5.849863 48 H 7.840938 8.948021 8.944106 7.840674 6.555206 26 27 28 29 30 26 C 0.000000 27 C 1.394755 0.000000 28 C 2.403550 1.385981 0.000000 29 C 2.825858 2.433104 1.385512 0.000000 30 C 2.445297 2.791857 2.381313 1.391150 0.000000 31 C 1.394822 2.381099 2.717636 2.393532 1.385205 32 H 5.521987 5.446949 6.220997 6.990974 7.051416 33 H 3.061000 3.569860 3.937249 3.904766 3.437354 34 H 3.196129 3.616335 5.001796 5.882846 5.635914 35 H 2.757340 4.039480 4.989664 5.043675 4.085188 36 H 7.306168 8.329952 9.610264 10.027745 9.199909 37 H 8.342340 9.168482 10.533898 11.164752 10.503598 38 H 10.066791 10.667996 12.053870 12.867871 12.381841 39 H 8.172644 8.232716 9.528324 10.651952 10.611820 40 H 5.916589 6.166381 7.513181 8.514365 8.339944 41 H 2.152452 1.082347 2.145515 3.405662 3.874011 42 H 3.908992 3.407430 2.147052 1.083394 2.164885 43 H 3.411483 3.874754 3.379393 2.165212 1.083480 44 H 2.754178 3.999576 4.927183 4.980883 4.046649 45 H 3.456915 4.470235 5.687058 6.115145 5.420462 46 H 3.327959 3.673844 4.765257 5.471422 5.243289 47 H 3.985541 4.715196 5.627864 5.946580 5.383224 48 H 2.636493 3.162635 3.908162 4.228916 3.843007 31 32 33 34 35 31 C 0.000000 32 H 6.364108 0.000000 33 H 2.976909 4.168386 0.000000 34 H 4.430001 4.992015 4.946343 0.000000 35 H 2.812096 7.119197 4.711324 3.500662 0.000000 36 H 7.840602 8.955693 8.587994 5.267740 5.201090 37 H 9.123246 8.619538 9.322485 5.671023 6.800138 38 H 11.028741 9.372295 10.962836 7.054655 8.931992 39 H 9.455410 7.491678 9.537824 5.032713 8.090633 40 H 7.136778 6.545998 7.601900 2.776573 5.636390 41 H 3.372345 5.116523 4.167160 3.189738 4.531939 42 H 3.388085 7.746953 4.666016 6.936617 6.050742 43 H 2.135874 7.844619 3.940896 6.553764 4.552993 44 H 2.810568 5.169929 2.687065 3.629364 2.562180 45 H 4.102196 4.613292 3.793468 2.525035 3.077971 46 H 4.251556 7.364177 6.190682 2.672576 3.061765 47 H 4.396863 8.567243 6.742518 3.918848 2.502908 48 H 3.047893 7.775553 5.618080 3.750799 2.482177 36 37 38 39 40 36 H 0.000000 37 H 2.307374 0.000000 38 H 4.707499 2.460997 0.000000 39 H 6.294704 4.963910 4.308679 0.000000 40 H 4.755800 4.302572 4.961861 2.475481 0.000000 41 H 8.249616 8.859134 10.154917 7.404490 5.495903 42 H 11.089291 12.247623 13.941076 11.633525 9.536854 43 H 9.699353 11.135240 13.117529 11.566688 9.252869 44 H 6.029927 7.070658 9.021128 8.277289 6.092126 45 H 4.908830 5.542021 7.330268 6.626557 4.572230 46 H 5.787708 6.873294 8.463775 6.406319 4.061486 47 H 5.369584 6.978580 8.894155 7.591732 5.195346 48 H 6.700526 8.113291 9.935869 8.111511 5.720018 41 42 43 44 45 41 H 0.000000 42 H 4.287507 0.000000 43 H 4.957045 2.525681 0.000000 44 H 4.495972 5.978056 4.518839 0.000000 45 H 4.554085 7.170566 6.071421 1.775066 0.000000 46 H 3.517959 6.430694 6.076553 4.764084 4.415822 47 H 4.895190 6.863317 5.960609 4.900029 4.865665 48 H 3.525119 5.130631 4.547219 4.413660 4.752266 46 47 48 46 H 0.000000 47 H 1.775890 0.000000 48 H 1.777570 1.771583 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2340540 0.0721590 0.0649188 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.9055963292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.048595 -0.002092 0.000918 Rot= 0.999999 -0.000165 -0.000795 0.001213 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2455 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2801 2681. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88262835 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000459883 0.000774359 -0.000254116 2 9 -0.001008962 0.000247152 0.000545890 3 9 -0.001859385 0.000565329 0.000955609 4 8 -0.002509648 0.000764312 0.000441118 5 7 -0.000835338 -0.002058173 0.001183678 6 7 -0.000317034 -0.000845872 0.000408642 7 7 -0.001741847 -0.000550826 -0.000426367 8 7 -0.000793363 0.000770970 0.000404461 9 7 -0.000849831 0.000682229 -0.000764215 10 6 -0.001464401 0.000364199 -0.000877131 11 6 0.002570158 0.001841958 0.000217162 12 6 0.001813597 0.000108312 -0.000399877 13 6 0.001100448 -0.000270164 0.000195992 14 6 0.000770045 0.000117652 0.000279031 15 6 -0.000118573 -0.000232686 0.000177153 16 6 0.000558300 -0.000514538 -0.000492860 17 6 0.000053626 -0.000140844 -0.000085029 18 6 0.000518646 -0.000156274 -0.000171501 19 6 0.001219509 -0.001121862 0.001215644 20 6 0.000453500 -0.000077908 0.000197651 21 6 0.000659468 -0.000425679 -0.000922243 22 6 0.000329428 0.000028843 -0.001219612 23 6 0.000186216 0.000070719 0.000257491 24 6 -0.001252196 0.000421854 0.000719435 25 6 -0.000714978 0.000226422 0.000274260 26 6 0.000124273 0.000157441 -0.000697181 27 6 -0.000296436 -0.000124966 0.000279888 28 6 0.001861992 -0.000404933 -0.001300016 29 6 0.000060969 -0.000151094 -0.000030912 30 6 0.000096019 -0.000161544 0.000246928 31 6 0.000926524 0.000314549 -0.000403506 32 1 -0.000235341 -0.000020650 -0.000125901 33 1 0.000186850 -0.000090973 -0.000387834 34 1 0.001106223 -0.000441822 -0.000329621 35 1 -0.000291429 0.000535743 -0.000139709 36 1 0.000225094 -0.000095013 -0.000166413 37 1 -0.000182307 0.000262303 -0.000158143 38 1 0.000431571 -0.000168385 0.000067117 39 1 0.000052310 -0.000011223 0.000380599 40 1 -0.000313373 0.000253967 -0.000121004 41 1 -0.000019855 0.000227350 0.000230328 42 1 0.000206839 -0.000097208 0.000097322 43 1 -0.000163533 -0.000003496 0.000142296 44 1 -0.000300802 0.000206864 -0.000499456 45 1 0.000070883 -0.000431598 0.000755854 46 1 0.000223807 0.000221414 0.000002703 47 1 -0.000131781 -0.000362200 0.000077153 48 1 0.000053999 -0.000204009 0.000219243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570158 RMS 0.000698781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002745764 RMS 0.000478466 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.37D-04 DEPred=-4.02D-04 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 4.2426D-01 7.6482D-01 Trust test= 5.90D-01 RLast= 2.55D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00256 0.00309 0.00399 0.00615 0.00752 Eigenvalues --- 0.01062 0.01106 0.01181 0.01378 0.01498 Eigenvalues --- 0.01597 0.01690 0.01721 0.01765 0.01794 Eigenvalues --- 0.02026 0.02100 0.02106 0.02151 0.02157 Eigenvalues --- 0.02185 0.02186 0.02198 0.02208 0.02209 Eigenvalues --- 0.02216 0.02218 0.02233 0.02242 0.02250 Eigenvalues --- 0.02264 0.02268 0.02288 0.02369 0.02470 Eigenvalues --- 0.02533 0.02567 0.02637 0.04254 0.04542 Eigenvalues --- 0.04822 0.05347 0.05406 0.05610 0.05654 Eigenvalues --- 0.05879 0.06636 0.07374 0.09434 0.12618 Eigenvalues --- 0.15665 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16046 0.16455 0.16660 Eigenvalues --- 0.17523 0.18503 0.19436 0.21994 0.22119 Eigenvalues --- 0.22359 0.22798 0.23271 0.23542 0.23730 Eigenvalues --- 0.23749 0.24381 0.24630 0.24930 0.24977 Eigenvalues --- 0.24994 0.24998 0.25000 0.25000 0.25111 Eigenvalues --- 0.26715 0.27101 0.28135 0.28991 0.29015 Eigenvalues --- 0.30657 0.31160 0.33165 0.34089 0.34517 Eigenvalues --- 0.34536 0.34628 0.34725 0.34784 0.35008 Eigenvalues --- 0.35332 0.35397 0.35493 0.35503 0.35531 Eigenvalues --- 0.35550 0.35604 0.35730 0.35817 0.36035 Eigenvalues --- 0.36144 0.39522 0.40112 0.41937 0.42562 Eigenvalues --- 0.43070 0.43149 0.44781 0.45768 0.46605 Eigenvalues --- 0.46741 0.46858 0.46889 0.47057 0.47476 Eigenvalues --- 0.47858 0.48070 0.48351 0.49689 0.52305 Eigenvalues --- 0.52555 0.53932 0.54189 0.57100 0.60204 Eigenvalues --- 0.64251 0.65007 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.72351882D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.47331 0.27749 0.27288 -0.02368 Iteration 1 RMS(Cart)= 0.04552142 RMS(Int)= 0.00019548 Iteration 2 RMS(Cart)= 0.00060346 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27665 0.00005 0.00213 -0.00086 0.00126 3.27791 R2 3.24283 0.00046 0.00046 0.00073 0.00119 3.24403 R3 2.55502 0.00117 0.00100 0.00070 0.00170 2.55672 R4 2.54497 -0.00215 -0.00256 -0.00097 -0.00353 2.54143 R5 2.66090 -0.00130 -0.00228 -0.00069 -0.00297 2.65793 R6 1.84328 -0.00027 -0.00164 0.00028 -0.00136 1.84192 R7 2.54881 -0.00103 0.00054 -0.00143 -0.00090 2.54791 R8 2.53860 0.00138 0.00117 0.00123 0.00240 2.54100 R9 2.74610 -0.00227 -0.00265 -0.00172 -0.00437 2.74173 R10 2.49372 -0.00004 -0.00019 -0.00001 -0.00020 2.49351 R11 2.56999 -0.00038 -0.00008 -0.00038 -0.00046 2.56953 R12 2.50058 -0.00275 -0.00139 -0.00223 -0.00362 2.49696 R13 2.46129 -0.00076 -0.00117 -0.00007 -0.00124 2.46005 R14 2.61158 -0.00078 -0.00023 -0.00064 -0.00087 2.61071 R15 2.18923 -0.00132 -0.00031 -0.00040 -0.00070 2.18853 R16 2.04289 -0.00027 0.00001 -0.00052 -0.00051 2.04238 R17 2.04341 0.00011 0.00023 -0.00000 0.00023 2.04365 R18 2.93188 -0.00127 -0.00039 -0.00139 -0.00178 2.93010 R19 2.06070 0.00046 0.00010 0.00090 0.00101 2.06170 R20 2.06069 0.00084 0.00067 0.00047 0.00115 2.06184 R21 2.94986 -0.00101 -0.00153 0.00012 -0.00141 2.94845 R22 2.87919 0.00011 0.00136 -0.00105 0.00031 2.87950 R23 2.89997 0.00016 -0.00005 0.00019 0.00014 2.90011 R24 2.85033 -0.00104 -0.00122 -0.00064 -0.00186 2.84847 R25 2.06422 0.00057 0.00048 0.00033 0.00081 2.06503 R26 2.06375 0.00005 -0.00011 -0.00004 -0.00015 2.06361 R27 2.06294 0.00032 0.00008 0.00046 0.00054 2.06347 R28 2.06442 -0.00027 0.00002 -0.00027 -0.00024 2.06418 R29 2.58305 0.00003 0.00006 -0.00004 0.00002 2.58307 R30 2.04125 -0.00023 -0.00007 -0.00034 -0.00041 2.04084 R31 2.78608 -0.00009 -0.00021 0.00012 -0.00009 2.78599 R32 2.71629 0.00071 0.00018 0.00086 0.00104 2.71733 R33 2.64960 -0.00107 -0.00039 -0.00105 -0.00144 2.64816 R34 2.64888 -0.00133 -0.00034 -0.00136 -0.00170 2.64718 R35 2.61912 0.00018 -0.00030 0.00034 0.00004 2.61916 R36 2.04914 0.00019 0.00023 0.00018 0.00041 2.04954 R37 2.64728 -0.00102 -0.00007 -0.00119 -0.00125 2.64603 R38 2.04834 -0.00001 0.00014 -0.00007 0.00007 2.04841 R39 2.64526 -0.00074 -0.00020 -0.00079 -0.00098 2.64428 R40 2.62072 0.00034 -0.00024 0.00050 0.00026 2.62098 R41 2.04875 -0.00009 0.00014 -0.00020 -0.00006 2.04869 R42 2.04800 0.00007 0.00005 0.00004 0.00009 2.04810 R43 2.63571 -0.00041 0.00007 -0.00057 -0.00051 2.63520 R44 2.63583 -0.00003 -0.00014 0.00015 0.00001 2.63584 R45 2.61912 0.00015 0.00050 -0.00013 0.00037 2.61950 R46 2.04534 -0.00006 -0.00011 0.00008 -0.00003 2.04531 R47 2.61824 -0.00023 0.00033 -0.00033 -0.00001 2.61823 R48 2.62889 0.00024 -0.00018 0.00033 0.00015 2.62904 R49 2.04732 -0.00010 0.00003 -0.00016 -0.00013 2.04719 R50 2.61766 -0.00033 -0.00022 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2.07397 A74 2.14293 -0.00016 -0.00101 0.00002 -0.00098 2.14195 A75 2.06123 0.00009 0.00075 0.00001 0.00076 2.06199 A76 2.10032 -0.00027 -0.00157 -0.00030 -0.00187 2.09845 A77 2.12163 0.00019 0.00082 0.00029 0.00111 2.12274 A78 2.07885 0.00003 -0.00020 0.00020 0.00000 2.07885 A79 2.12206 0.00019 0.00082 0.00029 0.00111 2.12317 A80 2.08228 -0.00023 -0.00062 -0.00049 -0.00111 2.08117 A81 2.07721 0.00018 0.00016 0.00081 0.00098 2.07818 A82 2.05586 0.00004 -0.00020 -0.00013 -0.00033 2.05553 A83 2.15001 -0.00022 0.00006 -0.00070 -0.00064 2.14937 A84 3.14296 -0.00009 -0.00223 0.00314 0.00090 3.14386 A85 3.14572 -0.00027 -0.00200 -0.00462 -0.00661 3.13910 D1 0.00597 -0.00029 -0.00336 -0.00341 -0.00676 -0.00079 D2 3.11286 -0.00001 0.00683 -0.00469 0.00215 3.11502 D3 0.00336 0.00023 0.00183 0.00322 0.00505 0.00842 D4 -3.11741 0.00013 0.00226 0.00178 0.00403 -3.11338 D5 1.24826 -0.00026 -0.02923 0.00667 -0.02256 1.22570 D6 -0.87311 0.00049 -0.02618 0.00487 -0.02131 -0.89442 D7 -2.97023 -0.00016 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-0.00031 D98 -3.13261 -0.00003 -0.00046 -0.00052 -0.00099 -3.13360 D99 3.13668 0.00002 0.00018 0.00050 0.00069 3.13736 D100 0.00430 -0.00001 -0.00027 0.00005 -0.00022 0.00408 D101 -3.11180 0.00000 0.00077 0.00128 0.00204 -3.10976 D102 0.02936 -0.00007 -0.00133 0.00082 -0.00051 0.02885 D103 0.00384 -0.00010 -0.00028 -0.00338 -0.00366 0.00018 D104 -3.13818 -0.00017 -0.00238 -0.00383 -0.00621 3.13879 D105 -0.01539 -0.00011 -0.00347 0.00077 -0.00270 -0.01809 D106 3.11026 0.00001 -0.00122 -0.00098 -0.00220 3.10806 D107 -3.13068 -0.00000 -0.00242 0.00553 0.00311 -3.12758 D108 -0.00503 0.00011 -0.00017 0.00378 0.00361 -0.00143 D109 3.13845 0.00006 0.00028 0.00156 0.00184 3.14028 D110 -0.00054 0.00002 0.00071 0.00077 0.00147 0.00093 D111 -0.00271 0.00012 0.00238 0.00201 0.00439 0.00168 D112 3.14149 0.00009 0.00281 0.00122 0.00403 -3.13767 D113 -3.14083 0.00001 -0.00022 0.00089 0.00067 -3.14016 D114 0.00147 -0.00003 -0.00014 -0.00089 -0.00103 0.00044 D115 -0.00185 0.00004 -0.00065 0.00168 0.00103 -0.00082 D116 3.14045 -0.00000 -0.00057 -0.00010 -0.00066 3.13978 D117 0.00079 -0.00003 0.00018 -0.00136 -0.00119 -0.00040 D118 3.14033 -0.00001 0.00093 -0.00202 -0.00110 3.13923 D119 -3.14152 0.00001 0.00010 0.00044 0.00054 -3.14099 D120 -0.00198 0.00004 0.00084 -0.00022 0.00062 -0.00136 D121 3.12856 0.00007 0.00245 -0.00312 -0.00067 3.12789 D122 0.00273 -0.00005 0.00023 -0.00140 -0.00118 0.00155 D123 -0.01103 0.00005 0.00172 -0.00248 -0.00075 -0.01178 D124 -3.13686 -0.00007 -0.00051 -0.00076 -0.00126 -3.13812 Item Value Threshold Converged? Maximum Force 0.002746 0.000002 NO RMS Force 0.000478 0.000001 NO Maximum Displacement 0.173538 0.000006 NO RMS Displacement 0.045618 0.000004 NO Predicted change in Energy=-1.381755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977339 7.891073 6.642102 2 9 0 -1.995921 10.834884 2.914403 3 9 0 2.326983 9.527953 -0.075355 4 8 0 1.104674 8.391587 4.423201 5 7 0 1.150186 11.149360 5.060842 6 7 0 2.202794 10.863902 5.853579 7 7 0 2.724480 12.526274 4.414738 8 7 0 -0.482067 7.359937 6.491378 9 7 0 3.726021 4.293905 12.065635 10 6 0 3.119046 11.714596 5.431783 11 6 0 1.479503 12.135056 4.207612 12 6 0 -0.075169 10.376749 5.141963 13 6 0 -0.045217 9.163287 4.177186 14 6 0 -1.334513 8.304162 4.361598 15 6 0 -1.321819 7.082625 3.432667 16 6 0 -1.465988 7.847200 5.791979 17 6 0 -2.208718 7.206053 8.015749 18 6 0 -0.881530 6.997954 7.763392 19 6 0 2.945524 4.751266 11.342526 20 6 0 0.105027 6.426306 8.697966 21 6 0 -0.156794 6.366405 10.073332 22 6 0 0.769186 5.814507 10.944516 23 6 0 1.979638 5.321136 10.442521 24 6 0 2.258023 5.382966 9.072596 25 6 0 1.322164 5.933781 8.209787 26 6 0 0.057257 9.666606 2.742604 27 6 0 1.162039 9.347999 1.953589 28 6 0 1.250553 9.849025 0.664160 29 6 0 0.278914 10.666564 0.109917 30 6 0 -0.827703 10.991057 0.888137 31 6 0 -0.916354 10.489058 2.175869 32 1 0 4.103435 11.755371 5.876078 33 1 0 0.787968 12.532960 3.477552 34 1 0 0.976266 7.959272 5.287296 35 1 0 -2.197700 8.930611 4.123670 36 1 0 -2.770446 6.981488 8.910378 37 1 0 -1.082492 6.767685 10.471268 38 1 0 0.564782 5.771321 12.008164 39 1 0 3.197664 4.998865 8.691997 40 1 0 1.526625 5.978806 7.146395 41 1 0 1.946247 8.715192 2.348580 42 1 0 0.390041 11.037021 -0.902015 43 1 0 -1.620018 11.627593 0.512455 44 1 0 -0.920996 11.028355 4.917728 45 1 0 -0.156180 10.029931 6.173276 46 1 0 -0.439640 6.471200 3.633698 47 1 0 -2.215590 6.476570 3.594555 48 1 0 -1.302206 7.397535 2.386913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.850252 0.000000 3 F 8.714324 5.416108 0.000000 4 O 4.672993 4.226093 4.798164 0.000000 5 N 5.491200 3.821529 5.513106 2.830895 0.000000 6 N 6.024389 5.125311 6.078852 3.060096 1.348296 7 N 7.678345 5.233927 5.413767 4.440662 2.189006 8 N 2.555622 5.211695 7.464117 2.803463 4.366968 9 N 9.342878 12.620225 13.294969 9.059209 10.134067 10 C 7.297267 5.768360 5.978072 4.014638 2.081706 11 C 6.618276 3.929556 5.085176 3.768359 1.344637 12 C 4.105069 2.976777 5.806135 2.418577 1.450862 13 C 4.036295 2.862535 4.883075 1.406518 2.480790 14 C 2.840813 2.989380 5.881392 2.441531 3.841591 15 C 3.700649 3.847396 5.621353 2.929575 5.029919 16 C 1.734594 4.181809 7.185901 2.962805 4.275884 17 C 1.716665 6.263979 9.561891 5.028962 5.963503 18 C 2.539167 6.283040 8.839763 4.128450 5.354046 19 C 8.187349 11.509194 12.392229 8.032293 9.144309 20 C 3.984107 7.569621 9.567052 4.809911 6.052129 21 C 4.696107 8.637127 10.916061 6.133241 7.050525 22 C 6.071190 9.865735 11.732603 7.020075 7.951317 23 C 6.754213 10.142932 11.333300 6.813623 7.976131 24 C 6.293402 9.259740 10.043440 5.656756 7.111453 25 C 4.977385 7.941763 9.086876 4.519552 6.094891 26 C 5.250464 2.368530 3.621018 2.355241 2.960959 27 C 6.421778 3.620318 2.346507 2.648961 3.591665 28 C 7.579211 4.071254 1.344868 4.034327 4.586039 29 C 7.808711 3.615017 2.350605 4.945888 5.050135 30 C 6.880331 2.344116 3.608467 4.794580 4.620451 31 C 5.562772 1.352958 4.063369 3.678918 3.609661 32 H 8.102898 6.842584 6.598237 4.734814 3.123066 33 H 6.763063 3.309175 4.901203 4.259755 2.133625 34 H 4.179849 4.767983 5.748324 0.974703 3.202841 35 H 2.833897 2.264795 6.201725 3.359455 4.124254 36 H 2.452596 7.169398 10.640097 6.094235 6.896480 37 H 4.417574 8.630335 11.422560 6.633240 7.311405 38 H 6.770125 10.718832 12.776114 8.042944 8.805185 39 H 7.120225 9.716638 9.906422 5.840701 7.430077 40 H 4.919021 7.341634 8.086452 3.662696 5.588010 41 H 6.584467 4.511535 2.584763 2.262083 3.730315 42 H 8.840246 4.505411 2.590829 5.988902 6.012163 43 H 7.305920 2.557156 4.509193 5.761043 5.347014 44 H 4.128505 2.281712 6.142594 3.361613 2.079644 45 H 3.571198 3.827904 6.742660 2.708632 2.048712 46 H 4.184071 4.688405 5.545721 2.587684 5.142904 47 H 3.445086 4.416533 6.588942 3.921492 5.942508 48 H 4.599596 3.546105 4.875701 3.305705 5.219226 6 7 8 9 10 6 N 0.000000 7 N 2.259623 0.000000 8 N 4.460162 6.425373 0.000000 9 N 9.169227 11.283227 7.627640 0.000000 10 C 1.319511 1.359736 5.749245 9.972115 0.000000 11 C 2.201860 1.321333 5.644919 11.326033 2.088894 12 C 2.435740 3.603796 3.329811 9.969316 3.475174 13 C 3.279624 4.363179 2.966209 10.008034 4.253910 14 C 4.614198 5.857003 2.480764 10.052032 5.710564 15 C 5.708044 6.853489 3.183990 10.381993 6.721079 16 C 4.750184 6.430439 1.301800 8.884910 6.009079 17 C 6.125053 8.099906 2.308400 7.752632 7.442372 18 C 5.301509 7.401291 1.381529 6.859351 6.609669 19 C 8.248910 10.416038 6.487463 1.158120 9.135369 20 C 5.673044 7.900455 2.466856 5.385157 6.907842 21 C 6.603140 8.846774 3.731394 4.831230 7.802452 22 C 7.312269 9.566033 4.876928 3.508847 8.409704 23 C 7.199337 9.423533 5.082149 2.596065 8.202566 24 C 6.356555 8.540496 4.251963 3.507044 7.354347 25 C 5.534738 7.734976 2.870906 4.830661 6.660624 26 C 3.964216 4.252977 4.434512 11.368582 4.560756 27 C 4.311734 4.312761 5.219866 11.591865 4.639880 28 C 5.372784 4.838074 6.569171 12.922110 5.449940 29 C 6.060520 5.288743 7.227442 13.979718 6.122660 30 C 5.818564 5.235629 6.685866 13.803069 6.061770 31 C 4.836852 4.734813 5.348236 12.559420 5.327980 32 H 2.099442 2.152050 6.381636 9.701884 1.080779 33 H 3.230013 2.151381 6.120155 12.258439 3.150025 34 H 3.203424 4.967406 1.983873 8.181806 4.326066 35 H 5.108282 6.102571 3.319104 10.939119 6.142436 36 H 7.010727 9.008310 3.351337 7.706026 8.317996 37 H 6.992508 9.183461 4.068267 5.637676 8.217133 38 H 8.154532 10.390082 5.835625 3.489913 9.224726 39 H 6.591286 8.670683 4.894671 3.486770 7.465670 40 H 5.098308 7.194869 2.524166 5.645809 6.194755 41 H 4.119197 4.404430 4.989610 10.822963 4.458477 42 H 6.996720 5.994610 8.303239 14.991942 6.929904 43 H 6.612467 5.908477 7.433394 14.691463 6.831257 44 H 3.265108 3.973193 4.015760 10.864629 4.130026 45 H 2.522394 4.197903 2.708554 9.093590 3.756995 46 H 5.586248 6.876453 2.992990 9.653543 6.587151 47 H 6.623744 7.853401 3.489558 10.574779 7.698744 48 H 6.026484 6.828635 4.185771 11.339896 6.888811 11 12 13 14 15 11 C 0.000000 12 C 2.526195 0.000000 13 C 3.340225 1.550542 0.000000 14 C 4.755854 2.547653 1.560253 0.000000 15 C 5.828808 3.914982 2.552092 1.534674 0.000000 16 C 5.438000 2.958972 2.521553 1.507345 2.484293 17 C 7.238781 4.781630 4.821417 3.914447 4.669739 18 C 6.678912 4.351823 4.271880 3.671999 4.353872 19 C 10.371912 8.900428 8.930428 8.926093 9.285005 20 C 7.392043 5.318236 5.286879 4.939910 5.494545 21 C 8.388175 6.356722 6.526832 6.145391 6.780020 22 C 9.264975 7.429442 7.594362 7.345662 7.899892 23 C 9.249526 7.607718 7.623424 7.540535 7.946101 24 C 8.358521 6.769898 6.600059 6.605543 6.892960 25 C 7.382274 5.577100 5.344278 5.242633 5.579549 26 C 3.203479 2.505747 1.523764 2.532671 3.009152 27 C 3.598484 3.571377 2.536921 3.622275 3.672757 28 C 4.223080 4.699655 3.806654 4.768671 4.683450 29 C 4.515416 5.052806 4.348284 5.124537 5.142726 30 C 4.201291 4.363338 3.843289 4.420542 4.689843 31 C 3.546466 3.085113 2.553786 3.118660 3.653455 32 H 3.132564 4.460970 5.178460 6.616327 7.565593 33 H 1.081451 2.857361 3.540957 4.813439 5.844601 34 H 4.342366 2.640234 1.930136 2.513079 3.080479 35 H 4.878251 2.762856 2.165684 1.092767 2.158635 36 H 8.169293 5.743977 5.881346 4.950027 5.666927 37 H 8.637470 6.514717 6.813980 6.304946 7.049707 38 H 10.108533 8.292419 8.555802 8.276024 8.877946 39 H 8.601570 7.227435 6.945661 7.086464 7.240741 40 H 6.821882 5.091698 4.629018 4.620442 4.808724 41 H 3.920372 3.827517 2.740533 3.870992 3.810614 42 H 5.338623 6.097709 5.431263 6.176426 6.112053 43 H 4.849612 5.038206 4.688609 5.093389 5.410480 44 H 2.737051 1.091007 2.189491 2.810962 4.234956 45 H 3.312226 1.091078 2.178935 2.765669 4.190019 46 H 6.007641 4.202502 2.774578 2.165730 1.092015 47 H 6.785868 4.710336 3.502631 2.169042 1.091942 48 H 5.787656 4.239298 2.811225 2.173108 1.092317 16 17 18 19 20 16 C 0.000000 17 C 2.430611 0.000000 18 C 2.224697 1.366900 0.000000 19 C 7.736589 6.607544 5.701241 0.000000 20 C 3.596080 2.535122 1.474282 4.227041 0.000000 21 C 4.715583 3.024739 2.501983 3.720740 1.401345 22 C 5.972979 4.402498 3.774250 2.454657 2.421237 23 C 6.315131 5.194657 4.263301 1.437948 2.789093 24 C 5.541042 4.938860 3.765500 2.454442 2.421630 25 C 4.157013 3.758118 2.487569 3.721249 1.400829 26 C 3.863833 6.244599 5.762928 10.318009 6.779983 27 C 4.887961 7.259457 6.591866 10.604853 7.425644 28 C 6.138520 8.543870 7.941881 11.953559 8.807343 29 C 6.578702 8.981404 8.566271 12.972010 9.579385 30 C 5.859941 8.187570 7.950906 12.746234 9.093975 31 C 4.511958 6.822941 6.588584 11.483203 7.751576 32 H 6.804362 8.069558 7.144568 8.959928 7.235279 33 H 5.691505 7.612574 7.196661 11.272427 8.062900 34 H 2.496371 4.260975 3.241387 7.129873 3.839494 35 H 2.119537 4.257053 4.326088 9.799569 5.700727 36 H 3.489338 1.079967 2.209944 6.600117 2.936272 37 H 4.817486 2.736809 2.725070 4.588022 2.161329 38 H 6.861068 5.068544 4.649144 2.674232 3.405553 39 H 6.186499 5.878602 4.636647 2.673983 3.406175 40 H 3.779030 4.026747 2.686737 4.596482 2.151411 41 H 4.924810 7.187353 6.345504 9.879389 6.995985 42 H 7.643910 10.047705 9.644700 13.998928 10.653618 43 H 6.495265 8.729032 8.634524 13.616845 9.850470 44 H 3.343812 5.085858 4.933912 9.779052 6.043325 45 H 2.573965 3.947392 3.499641 8.012866 4.407767 46 H 2.757706 4.782469 4.186539 8.593226 5.093671 47 H 2.696146 4.480976 4.408033 9.468095 5.606478 48 H 3.438532 5.704579 5.407695 10.259092 6.538577 21 22 23 24 25 21 C 0.000000 22 C 1.385999 0.000000 23 C 2.406913 1.400217 0.000000 24 C 2.792842 2.430421 1.399292 0.000000 25 C 2.418115 2.792625 2.406804 1.386963 0.000000 26 C 8.042183 9.089382 9.048060 7.953724 6.739738 27 C 8.749825 9.668333 9.431122 8.222099 7.128993 28 C 10.131228 11.054174 10.800449 9.574052 8.501221 29 C 10.860517 11.881555 11.757073 10.590698 9.439041 30 C 10.305597 11.422674 11.459295 10.390272 9.154482 31 C 8.941092 10.078772 10.170140 9.149518 7.884776 32 H 8.050308 8.491181 8.170821 7.364158 6.860946 33 H 9.078727 10.044576 10.096597 9.197172 8.138094 34 H 5.169834 6.053679 5.877318 4.754865 3.572564 35 H 6.792564 8.064518 8.390849 7.545271 6.169829 36 H 2.926083 4.246005 5.259994 5.278928 4.282286 37 H 1.084572 2.135702 3.386735 3.877212 3.404712 38 H 2.149040 1.083971 2.157712 3.411077 3.876556 39 H 3.876938 3.411249 2.156799 1.084120 2.150371 40 H 3.398689 3.876394 3.391489 2.144811 1.083805 41 H 8.343343 9.148200 8.776823 7.510880 6.517628 42 H 11.940349 12.952170 12.802214 11.616822 10.485078 43 H 11.010517 12.179005 12.301835 11.283199 10.016230 44 H 6.992713 8.146355 8.456321 7.696720 6.467156 45 H 5.350875 6.433571 6.705292 5.985710 4.807424 46 H 6.446694 7.439124 7.316804 6.167920 4.932886 47 H 6.798920 7.960473 8.113545 7.156683 5.840436 48 H 7.839403 8.945905 8.942861 7.837861 6.552539 26 27 28 29 30 26 C 0.000000 27 C 1.394488 0.000000 28 C 2.403572 1.386178 0.000000 29 C 2.824904 2.432622 1.385510 0.000000 30 C 2.444662 2.791756 2.381922 1.391231 0.000000 31 C 1.394825 2.381416 2.718527 2.393392 1.384960 32 H 5.527491 5.461974 6.239966 7.004360 7.055484 33 H 3.047962 3.550544 3.915695 3.883753 3.419492 34 H 3.199222 3.616169 5.001979 5.883960 5.639027 35 H 2.744789 4.021357 4.970125 5.025670 4.073206 36 H 7.297068 8.334370 9.612040 10.016311 9.176451 37 H 8.332768 9.178605 10.541211 11.154025 10.475600 38 H 10.063868 10.688490 12.074120 12.869087 12.362834 39 H 8.188116 8.274350 9.579220 10.690837 10.630625 40 H 5.928936 6.200775 7.554746 8.546571 8.356513 41 H 2.151447 1.082333 2.146355 3.405798 3.873920 42 H 3.907945 3.406355 2.145861 1.083326 2.165562 43 H 3.410614 3.874695 3.380310 2.166000 1.083549 44 H 2.746363 3.993589 4.919278 4.968473 4.030844 45 H 3.456453 4.473085 5.688759 6.112194 5.413631 46 H 3.354337 3.696501 4.804645 5.525797 5.302623 47 H 4.008489 4.727182 5.654628 5.993438 5.443484 48 H 2.668959 3.172473 3.936275 4.286164 3.922357 31 32 33 34 35 31 C 0.000000 32 H 6.363440 0.000000 33 H 2.962537 4.165320 0.000000 34 H 4.434277 4.953405 4.922322 0.000000 35 H 2.804378 7.124220 4.723198 3.517326 0.000000 36 H 7.816286 8.902089 8.543813 5.302889 5.199970 37 H 9.093398 8.537367 9.254679 5.703677 6.798084 38 H 11.005673 9.270027 10.887649 7.080008 8.931834 39 H 9.461886 7.375649 9.474157 5.028977 8.089388 40 H 7.142594 6.451540 7.547380 2.771532 5.632106 41 H 3.372079 5.132191 4.146268 3.185645 4.513275 42 H 3.388259 7.761950 4.645083 6.937130 6.032486 43 H 2.135029 7.844915 3.925543 6.557162 4.544040 44 H 2.794397 5.166420 2.694160 3.627045 2.580897 45 H 4.094865 4.605409 3.797827 2.520918 3.094704 46 H 4.300664 7.320537 6.186787 2.636955 3.062606 47 H 4.449803 8.544072 6.761280 3.905345 2.510498 48 H 3.122650 7.770841 5.650744 3.730845 2.483659 36 37 38 39 40 36 H 0.000000 37 H 2.308956 0.000000 38 H 4.710046 2.463392 0.000000 39 H 6.292601 4.961277 4.304152 0.000000 40 H 4.752034 4.299372 4.960341 2.478214 0.000000 41 H 8.264994 8.885050 10.192271 7.457618 5.539217 42 H 11.077865 12.237123 13.943847 11.678491 9.573624 43 H 9.666172 11.094395 13.085129 11.578212 9.263872 44 H 5.978198 7.001514 8.950878 8.219685 6.037860 45 H 4.859951 5.474765 7.259578 6.550104 4.493374 46 H 5.791062 6.874120 8.463473 6.401885 4.055575 47 H 5.368498 6.975517 8.889131 7.580953 5.183388 48 H 6.699584 8.111830 9.934722 8.109041 5.715571 41 42 43 44 45 41 H 0.000000 42 H 4.287078 0.000000 43 H 4.956983 2.527813 0.000000 44 H 4.491362 5.965594 4.500461 0.000000 45 H 4.558184 7.167449 6.061372 1.777131 0.000000 46 H 3.518450 6.489052 6.141974 4.759002 4.381139 47 H 4.887205 6.914201 6.032171 4.913808 4.849468 48 H 3.505730 5.189086 4.637671 4.442207 4.751782 46 47 48 46 H 0.000000 47 H 1.776390 0.000000 48 H 1.776680 1.772243 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359666 0.0724373 0.0649753 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6933207282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.003980 0.002421 0.000987 Rot= 1.000000 0.000089 -0.000066 -0.000046 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39661488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2387 614. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2187 1152. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88275946 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000061391 0.000021837 -0.000119257 2 9 -0.000517030 -0.000168672 0.000100377 3 9 -0.000630143 0.000206327 0.000344329 4 8 -0.000794913 0.000104128 0.000528867 5 7 -0.000602022 -0.000979708 0.000171267 6 7 -0.000074102 0.000246366 -0.000175279 7 7 -0.000562838 -0.000399531 0.000166751 8 7 -0.000131145 0.000019028 -0.000316363 9 7 -0.000404152 0.000101744 -0.000225957 10 6 0.000274408 0.000152022 -0.000104498 11 6 0.000481017 0.000573490 0.000124543 12 6 0.000561482 0.000268713 0.000061228 13 6 0.000282335 -0.000111764 0.000207793 14 6 0.000450176 0.000104923 0.000101155 15 6 -0.000022164 0.000004116 0.000049672 16 6 -0.000015951 -0.000087911 0.000071422 17 6 0.000022724 0.000133721 0.000110520 18 6 0.000169621 -0.000130075 -0.000155381 19 6 0.000632212 -0.000122571 0.000310163 20 6 0.000124566 -0.000027098 0.000054106 21 6 0.000219787 -0.000143321 -0.000236598 22 6 0.000018377 0.000038706 -0.000425906 23 6 -0.000017785 -0.000096823 0.000135308 24 6 -0.000423681 0.000143934 0.000176389 25 6 -0.000159071 0.000063917 0.000102067 26 6 0.000046412 -0.000064903 -0.000240855 27 6 -0.000125976 -0.000152003 0.000022578 28 6 0.000619149 -0.000153725 -0.000504499 29 6 0.000040508 -0.000016411 -0.000000158 30 6 0.000023752 -0.000064800 0.000100412 31 6 0.000260685 0.000061794 -0.000187751 32 1 -0.000009622 0.000011855 -0.000007615 33 1 0.000060804 -0.000056947 -0.000140960 34 1 0.000141313 0.000127205 -0.000156783 35 1 -0.000125463 0.000354798 -0.000199153 36 1 0.000054844 -0.000005838 -0.000038023 37 1 -0.000059704 0.000083836 -0.000037500 38 1 0.000123067 -0.000056789 0.000034546 39 1 0.000032578 -0.000010839 0.000108061 40 1 -0.000069822 0.000057465 -0.000021600 41 1 -0.000027579 0.000103221 0.000061932 42 1 0.000064475 -0.000039174 0.000028495 43 1 -0.000060632 -0.000005269 0.000043483 44 1 0.000032379 0.000010564 -0.000077391 45 1 0.000074883 -0.000079675 0.000140543 46 1 0.000028239 0.000067166 -0.000015416 47 1 -0.000026848 -0.000094960 0.000017722 48 1 0.000082242 0.000007933 0.000013213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979708 RMS 0.000237084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742278 RMS 0.000168458 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.31D-04 DEPred=-1.38D-04 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 7.1352D-01 3.7542D-01 Trust test= 9.49D-01 RLast= 1.25D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00257 0.00306 0.00618 0.00738 0.00811 Eigenvalues --- 0.01091 0.01106 0.01228 0.01484 0.01500 Eigenvalues --- 0.01640 0.01686 0.01765 0.01793 0.01831 Eigenvalues --- 0.02074 0.02099 0.02109 0.02151 0.02157 Eigenvalues --- 0.02184 0.02185 0.02196 0.02204 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02261 0.02268 0.02271 0.02366 0.02465 Eigenvalues --- 0.02513 0.02554 0.02809 0.04254 0.04574 Eigenvalues --- 0.04918 0.05349 0.05376 0.05594 0.05652 Eigenvalues --- 0.05867 0.06668 0.07500 0.09415 0.12645 Eigenvalues --- 0.15471 0.15820 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16102 0.16888 Eigenvalues --- 0.17293 0.18673 0.20259 0.21981 0.22086 Eigenvalues --- 0.22401 0.22837 0.23320 0.23505 0.23646 Eigenvalues --- 0.23785 0.24190 0.24571 0.24791 0.24970 Eigenvalues --- 0.24990 0.24996 0.24999 0.25000 0.25162 Eigenvalues --- 0.26470 0.26927 0.28343 0.29026 0.29538 Eigenvalues --- 0.30750 0.31254 0.32957 0.34281 0.34523 Eigenvalues --- 0.34533 0.34612 0.34662 0.34927 0.35156 Eigenvalues --- 0.35375 0.35456 0.35493 0.35530 0.35548 Eigenvalues --- 0.35568 0.35606 0.35754 0.35828 0.36040 Eigenvalues --- 0.36672 0.38265 0.39734 0.41891 0.42547 Eigenvalues --- 0.43102 0.43208 0.44520 0.45736 0.45770 Eigenvalues --- 0.46721 0.46799 0.46876 0.47050 0.47211 Eigenvalues --- 0.47777 0.48006 0.48129 0.49607 0.52373 Eigenvalues --- 0.52574 0.53705 0.54126 0.56331 0.59547 Eigenvalues --- 0.62862 0.64833 1.29388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-7.96814697D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.34845 0.45623 0.11067 -0.12160 0.20626 Iteration 1 RMS(Cart)= 0.02202963 RMS(Int)= 0.00009887 Iteration 2 RMS(Cart)= 0.00017702 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27791 -0.00008 0.00035 -0.00076 -0.00041 3.27749 R2 3.24403 0.00014 -0.00007 0.00075 0.00068 3.24470 R3 2.55672 0.00042 -0.00009 0.00102 0.00093 2.55765 R4 2.54143 -0.00074 -0.00000 -0.00151 -0.00151 2.53993 R5 2.65793 -0.00060 -0.00010 -0.00123 -0.00132 2.65661 R6 1.84192 -0.00021 -0.00016 -0.00009 -0.00026 1.84166 R7 2.54791 -0.00004 0.00019 -0.00078 -0.00059 2.54732 R8 2.54100 0.00029 0.00005 0.00089 0.00093 2.54193 R9 2.74173 -0.00060 0.00046 -0.00268 -0.00221 2.73952 R10 2.49351 0.00005 -0.00006 0.00011 0.00006 2.49357 R11 2.56953 -0.00024 0.00012 -0.00064 -0.00052 2.56901 R12 2.49696 -0.00048 0.00016 -0.00176 -0.00161 2.49535 R13 2.46005 -0.00032 0.00007 -0.00061 -0.00053 2.45951 R14 2.61071 -0.00022 0.00026 -0.00098 -0.00071 2.61000 R15 2.18853 -0.00045 0.00009 -0.00054 -0.00046 2.18807 R16 2.04238 -0.00001 0.00005 -0.00028 -0.00024 2.04214 R17 2.04365 0.00003 -0.00003 0.00014 0.00011 2.04375 R18 2.93010 -0.00012 0.00102 -0.00242 -0.00140 2.92870 R19 2.06170 -0.00000 -0.00021 0.00066 0.00046 2.06216 R20 2.06184 0.00015 -0.00032 0.00105 0.00073 2.06257 R21 2.94845 -0.00065 0.00098 -0.00317 -0.00219 2.94626 R22 2.87950 0.00010 -0.00026 0.00038 0.00012 2.87962 R23 2.90011 -0.00003 -0.00011 0.00018 0.00007 2.90018 R24 2.84847 -0.00044 0.00088 -0.00261 -0.00173 2.84674 R25 2.06503 0.00035 -0.00003 0.00087 0.00085 2.06588 R26 2.06361 -0.00002 -0.00007 0.00005 -0.00002 2.06359 R27 2.06347 0.00008 -0.00010 0.00048 0.00038 2.06385 R28 2.06418 -0.00001 0.00013 -0.00032 -0.00019 2.06399 R29 2.58307 0.00008 -0.00013 0.00031 0.00017 2.58324 R30 2.04084 -0.00006 0.00006 -0.00033 -0.00027 2.04057 R31 2.78599 -0.00003 0.00005 -0.00011 -0.00006 2.78593 R32 2.71733 0.00021 -0.00021 0.00101 0.00080 2.71813 R33 2.64816 -0.00031 0.00024 -0.00125 -0.00100 2.64715 R34 2.64718 -0.00036 0.00035 -0.00159 -0.00124 2.64594 R35 2.61916 -0.00001 -0.00010 0.00023 0.00013 2.61929 R36 2.04954 0.00007 -0.00004 0.00028 0.00024 2.04978 R37 2.64603 -0.00026 0.00028 -0.00125 -0.00097 2.64506 R38 2.04841 0.00001 0.00002 -0.00002 0.00000 2.04841 R39 2.64428 -0.00022 0.00016 -0.00087 -0.00071 2.64357 R40 2.62098 0.00005 -0.00014 0.00043 0.00030 2.62128 R41 2.04869 -0.00001 0.00005 -0.00016 -0.00010 2.04859 R42 2.04810 0.00001 -0.00002 0.00007 0.00005 2.04815 R43 2.63520 -0.00008 0.00004 -0.00038 -0.00035 2.63485 R44 2.63584 0.00003 -0.00011 0.00023 0.00012 2.63596 R45 2.61950 0.00009 0.00003 0.00010 0.00013 2.61963 R46 2.04531 -0.00006 0.00004 -0.00015 -0.00011 2.04521 R47 2.61823 -0.00008 0.00017 -0.00044 -0.00027 2.61796 R48 2.62904 0.00008 -0.00008 0.00034 0.00026 2.62930 R49 2.04719 -0.00003 0.00005 -0.00019 -0.00014 2.04705 R50 2.61720 -0.00013 0.00005 -0.00037 -0.00032 2.61688 R51 2.04761 0.00003 -0.00001 0.00010 0.00008 2.04769 A1 1.56276 -0.00022 0.00043 -0.00143 -0.00100 1.56175 A2 1.86576 0.00015 -0.00157 0.00499 0.00342 1.86919 A3 1.91461 -0.00024 -0.00033 0.00061 0.00028 1.91489 A4 2.11033 0.00020 -0.00054 0.00075 0.00021 2.11054 A5 2.25582 0.00004 0.00080 -0.00114 -0.00033 2.25549 A6 1.79022 0.00014 0.00050 -0.00175 -0.00125 1.78897 A7 1.78638 0.00025 0.00025 -0.00087 -0.00062 1.78576 A8 1.95433 0.00000 0.00025 -0.00015 0.00010 1.95442 A9 2.00694 -0.00018 -0.00045 0.00179 0.00134 2.00828 A10 2.12395 0.00010 0.00025 -0.00091 -0.00066 2.12329 A11 2.15227 0.00008 0.00019 -0.00087 -0.00068 2.15159 A12 1.92659 0.00002 0.00002 0.00022 0.00025 1.92684 A13 2.14298 0.00005 -0.00020 0.00079 0.00059 2.14358 A14 2.21353 -0.00006 0.00015 -0.00095 -0.00080 2.21273 A15 1.94512 -0.00001 0.00038 -0.00052 -0.00014 1.94499 A16 1.90205 0.00001 0.00068 -0.00097 -0.00028 1.90177 A17 1.85962 -0.00004 -0.00084 0.00051 -0.00033 1.85930 A18 1.93318 -0.00002 0.00046 -0.00121 -0.00076 1.93242 A19 1.91857 0.00000 -0.00029 0.00037 0.00008 1.91865 A20 1.90345 0.00005 -0.00046 0.00194 0.00148 1.90493 A21 1.91383 -0.00038 0.00043 -0.00185 -0.00141 1.91241 A22 1.93134 0.00009 0.00112 -0.00167 -0.00055 1.93080 A23 1.86599 0.00028 -0.00102 0.00281 0.00179 1.86778 A24 1.91923 0.00021 0.00115 -0.00148 -0.00033 1.91890 A25 1.90561 0.00035 0.00026 0.00116 0.00141 1.90703 A26 1.92701 -0.00056 -0.00200 0.00116 -0.00085 1.92616 A27 1.93896 0.00012 -0.00055 0.00057 0.00001 1.93897 A28 1.92961 -0.00016 0.00272 -0.00567 -0.00295 1.92666 A29 1.88740 -0.00010 -0.00100 0.00093 -0.00006 1.88734 A30 1.91114 -0.00012 0.00062 -0.00236 -0.00175 1.90939 A31 1.90820 0.00003 -0.00126 0.00353 0.00227 1.91047 A32 1.88757 0.00024 -0.00059 0.00324 0.00265 1.89022 A33 1.91869 -0.00009 0.00009 -0.00109 -0.00100 1.91768 A34 1.92332 0.00009 -0.00006 0.00110 0.00104 1.92436 A35 1.92855 -0.00002 -0.00028 0.00038 0.00011 1.92866 A36 1.89988 0.00000 0.00017 -0.00017 0.00000 1.89988 A37 1.89986 -0.00001 0.00011 -0.00089 -0.00077 1.89909 A38 1.89299 0.00002 -0.00003 0.00065 0.00062 1.89361 A39 1.98745 0.00024 -0.00057 0.00146 0.00089 1.98834 A40 2.13342 0.00049 -0.00089 0.00264 0.00176 2.13517 A41 2.16201 -0.00073 0.00134 -0.00392 -0.00258 2.15943 A42 1.92597 0.00004 -0.00027 0.00094 0.00067 1.92664 A43 2.10941 0.00001 0.00025 -0.00035 -0.00009 2.10932 A44 2.24760 -0.00005 -0.00002 -0.00056 -0.00058 2.24702 A45 1.99417 -0.00007 0.00016 -0.00080 -0.00064 1.99353 A46 2.08492 0.00004 0.00004 0.00015 0.00018 2.08510 A47 2.20400 0.00003 -0.00019 0.00066 0.00047 2.20447 A48 2.11030 0.00003 -0.00010 0.00050 0.00039 2.11070 A49 2.09075 0.00007 -0.00004 0.00035 0.00031 2.09106 A50 2.08213 -0.00010 0.00015 -0.00085 -0.00070 2.08143 A51 2.10494 0.00008 -0.00012 0.00061 0.00049 2.10543 A52 2.09874 -0.00011 0.00019 -0.00113 -0.00094 2.09780 A53 2.07937 0.00004 -0.00007 0.00050 0.00043 2.07981 A54 2.08577 0.00014 -0.00013 0.00092 0.00079 2.08656 A55 2.10210 0.00007 -0.00014 0.00098 0.00084 2.10294 A56 2.09528 -0.00021 0.00027 -0.00191 -0.00164 2.09364 A57 2.08970 0.00016 -0.00012 0.00088 0.00076 2.09046 A58 2.09052 0.00015 -0.00022 0.00124 0.00102 2.09153 A59 2.10296 -0.00031 0.00034 -0.00212 -0.00178 2.10119 A60 2.08557 0.00021 -0.00026 0.00159 0.00133 2.08690 A61 2.09495 -0.00022 0.00028 -0.00194 -0.00166 2.09329 A62 2.10266 0.00001 -0.00003 0.00036 0.00033 2.10299 A63 2.10495 -0.00002 0.00002 -0.00015 -0.00013 2.10481 A64 2.08430 -0.00008 0.00017 -0.00103 -0.00086 2.08344 A65 2.09390 0.00010 -0.00019 0.00119 0.00100 2.09490 A66 2.10657 0.00011 0.00016 -0.00042 -0.00026 2.10631 A67 2.12982 -0.00018 -0.00015 -0.00001 -0.00016 2.12966 A68 2.04635 0.00007 0.00005 0.00039 0.00045 2.04679 A69 2.08786 -0.00002 -0.00000 -0.00011 -0.00011 2.08775 A70 2.09569 -0.00005 -0.00005 -0.00037 -0.00042 2.09527 A71 2.09964 0.00007 0.00004 0.00048 0.00052 2.10015 A72 2.06726 0.00012 0.00004 0.00050 0.00054 2.06780 A73 2.07397 -0.00007 0.00010 -0.00048 -0.00038 2.07360 A74 2.14195 -0.00005 -0.00014 -0.00002 -0.00016 2.14179 A75 2.06199 0.00003 0.00014 -0.00002 0.00012 2.06212 A76 2.09845 -0.00009 -0.00012 -0.00048 -0.00060 2.09785 A77 2.12274 0.00006 -0.00002 0.00050 0.00048 2.12322 A78 2.07885 0.00002 -0.00011 0.00023 0.00013 2.07898 A79 2.12317 0.00006 0.00002 0.00044 0.00046 2.12363 A80 2.08117 -0.00008 0.00008 -0.00067 -0.00059 2.08058 A81 2.07818 0.00005 -0.00012 0.00064 0.00053 2.07871 A82 2.05553 0.00001 0.00008 -0.00011 -0.00004 2.05549 A83 2.14937 -0.00005 0.00005 -0.00048 -0.00043 2.14894 A84 3.14386 -0.00020 -0.00308 -0.00246 -0.00554 3.13832 A85 3.13910 0.00019 0.00533 -0.00295 0.00237 3.14148 D1 -0.00079 0.00006 0.00362 -0.00551 -0.00190 -0.00269 D2 3.11502 0.00003 -0.00075 0.00182 0.00108 3.11610 D3 0.00842 -0.00007 -0.00286 0.00365 0.00079 0.00921 D4 -3.11338 -0.00001 -0.00112 0.00234 0.00122 -3.11216 D5 1.22570 -0.00015 -0.00683 0.00596 -0.00087 1.22483 D6 -0.89442 -0.00023 -0.00928 0.01011 0.00083 -0.89359 D7 -2.99365 0.00022 -0.00687 0.00794 0.00107 -2.99258 D8 0.00729 -0.00003 -0.00036 0.00016 -0.00020 0.00709 D9 3.08070 0.00002 -0.00108 0.00324 0.00214 3.08284 D10 -0.00864 0.00003 -0.00028 0.00091 0.00063 -0.00801 D11 -3.13704 -0.00006 0.00089 -0.00423 -0.00334 -3.14037 D12 -3.07468 -0.00003 0.00063 -0.00261 -0.00200 -3.07668 D13 0.08011 -0.00012 0.00180 -0.00775 -0.00596 0.07415 D14 -1.56731 -0.00003 -0.00042 -0.00136 -0.00177 -1.56909 D15 2.57714 -0.00001 -0.00172 0.00118 -0.00054 2.57661 D16 0.52560 -0.00006 -0.00107 -0.00089 -0.00195 0.52364 D17 1.49135 0.00002 -0.00138 0.00249 0.00111 1.49246 D18 -0.64738 0.00004 -0.00268 0.00503 0.00235 -0.64503 D19 -2.69892 -0.00001 -0.00203 0.00296 0.00093 -2.69800 D20 -0.00383 0.00002 0.00090 -0.00120 -0.00030 -0.00414 D21 3.13129 0.00001 -0.00022 0.00060 0.00038 3.13168 D22 -0.00111 -0.00001 -0.00106 0.00173 0.00067 -0.00044 D23 -3.13612 0.00001 0.00007 -0.00010 -0.00003 -3.13615 D24 0.00578 -0.00001 0.00077 -0.00152 -0.00076 0.00502 D25 3.13351 0.00008 -0.00047 0.00389 0.00342 3.13693 D26 -0.00707 -0.00003 -0.00330 0.00573 0.00244 -0.00463 D27 -3.12239 -0.00002 0.00118 -0.00185 -0.00066 -3.12306 D28 0.01396 -0.00003 0.00102 -0.00286 -0.00183 0.01213 D29 -3.14098 -0.00001 0.00103 -0.00234 -0.00131 3.14090 D30 0.94769 0.00008 -0.00791 0.00456 -0.00336 0.94434 D31 3.07508 0.00009 -0.00549 0.00032 -0.00517 3.06991 D32 -1.09137 -0.00025 -0.00708 0.00156 -0.00552 -1.09689 D33 3.06843 0.00008 -0.00646 0.00213 -0.00433 3.06410 D34 -1.08737 0.00008 -0.00403 -0.00211 -0.00614 -1.09351 D35 1.02937 -0.00025 -0.00563 -0.00087 -0.00650 1.02287 D36 -1.11004 0.00013 -0.00693 0.00401 -0.00292 -1.11296 D37 1.01735 0.00014 -0.00451 -0.00022 -0.00473 1.01262 D38 3.13408 -0.00020 -0.00610 0.00101 -0.00508 3.12900 D39 -1.00966 -0.00013 -0.00818 0.00005 -0.00813 -1.01778 D40 1.11597 -0.00031 -0.00591 -0.00645 -0.01236 1.10361 D41 -3.10377 -0.00017 -0.00566 -0.00522 -0.01088 -3.11465 D42 -3.12659 0.00015 -0.01021 0.00443 -0.00578 -3.13237 D43 -1.00097 -0.00003 -0.00794 -0.00207 -0.01001 -1.01098 D44 1.06248 0.00010 -0.00770 -0.00084 -0.00854 1.05395 D45 1.05272 -0.00007 -0.00999 0.00321 -0.00679 1.04594 D46 -3.10484 -0.00025 -0.00772 -0.00330 -0.01102 -3.11585 D47 -1.04139 -0.00011 -0.00748 -0.00206 -0.00954 -1.05093 D48 -0.01367 -0.00014 -0.01272 -0.00377 -0.01649 -0.03017 D49 -3.12207 -0.00025 -0.01538 -0.00238 -0.01776 -3.13982 D50 2.05551 -0.00024 -0.01264 -0.00377 -0.01641 2.03911 D51 -1.05288 -0.00035 -0.01530 -0.00237 -0.01767 -1.07055 D52 -2.11567 -0.00010 -0.01231 -0.00412 -0.01644 -2.13211 D53 1.05912 -0.00021 -0.01497 -0.00273 -0.01770 1.04142 D54 1.01847 -0.00009 0.00417 -0.01169 -0.00752 1.01094 D55 3.11253 -0.00008 0.00439 -0.01189 -0.00750 3.10503 D56 -1.07888 -0.00001 0.00414 -0.01013 -0.00598 -1.08487 D57 -1.11789 0.00012 0.00069 -0.00331 -0.00262 -1.12051 D58 0.97617 0.00012 0.00091 -0.00351 -0.00260 0.97357 D59 3.06795 0.00019 0.00066 -0.00174 -0.00108 3.06686 D60 3.10017 -0.00013 0.00179 -0.00793 -0.00614 3.09403 D61 -1.08896 -0.00012 0.00201 -0.00813 -0.00612 -1.09507 D62 1.00282 -0.00005 0.00176 -0.00637 -0.00460 0.99822 D63 2.38639 -0.00008 -0.00036 -0.00727 -0.00763 2.37877 D64 -0.78360 -0.00009 -0.00519 0.00090 -0.00429 -0.78789 D65 -1.75486 -0.00012 0.00117 -0.01190 -0.01073 -1.76559 D66 1.35833 -0.00013 -0.00367 -0.00373 -0.00739 1.35093 D67 0.32305 -0.00001 -0.00035 -0.00710 -0.00745 0.31560 D68 -2.84694 -0.00002 -0.00519 0.00108 -0.00411 -2.85105 D69 -0.01430 0.00007 0.00169 -0.00132 0.00038 -0.01392 D70 -3.14148 0.00005 0.00169 -0.00187 -0.00018 3.14153 D71 3.10549 0.00000 -0.00021 0.00013 -0.00008 3.10541 D72 -0.02169 -0.00002 -0.00022 -0.00042 -0.00064 -0.02233 D73 2.85346 0.00000 -0.00096 0.00200 0.00104 2.85451 D74 -0.28902 -0.00001 -0.00110 0.00193 0.00083 -0.28819 D75 -0.30322 0.00002 -0.00095 0.00257 0.00162 -0.30160 D76 2.83748 0.00002 -0.00109 0.00250 0.00141 2.83889 D77 3.12937 -0.00001 -0.00022 -0.00010 -0.00033 3.12905 D78 -0.02997 -0.00003 -0.00001 -0.00153 -0.00154 -0.03152 D79 -0.01133 -0.00000 -0.00008 -0.00003 -0.00011 -0.01145 D80 3.11251 -0.00002 0.00013 -0.00146 -0.00133 3.11118 D81 -3.13280 0.00001 0.00015 0.00033 0.00048 -3.13231 D82 0.00053 0.00002 -0.00003 0.00100 0.00097 0.00150 D83 0.00792 0.00001 0.00001 0.00026 0.00027 0.00819 D84 3.14125 0.00001 -0.00017 0.00093 0.00076 -3.14118 D85 0.00706 0.00000 0.00013 -0.00034 -0.00021 0.00685 D86 3.13944 -0.00001 0.00012 -0.00065 -0.00053 3.13891 D87 -3.11697 0.00002 -0.00008 0.00109 0.00101 -3.11596 D88 0.01541 0.00001 -0.00009 0.00077 0.00069 0.01610 D89 3.13828 -0.00000 -0.00014 0.00037 0.00022 3.13850 D90 0.00069 0.00000 -0.00012 0.00050 0.00038 0.00107 D91 0.00586 0.00000 -0.00013 0.00067 0.00053 0.00639 D92 -3.13173 0.00001 -0.00011 0.00079 0.00069 -3.13104 D93 3.14155 0.00000 0.00008 -0.00014 -0.00007 3.14148 D94 0.00385 -0.00001 0.00017 -0.00081 -0.00064 0.00321 D95 -0.00405 -0.00000 0.00005 -0.00027 -0.00022 -0.00427 D96 3.14144 -0.00001 0.00014 -0.00094 -0.00080 3.14064 D97 -0.00031 -0.00000 0.00001 -0.00011 -0.00011 -0.00042 D98 -3.13360 -0.00001 0.00018 -0.00077 -0.00058 -3.13418 D99 3.13736 0.00001 -0.00009 0.00055 0.00047 3.13783 D100 0.00408 0.00000 0.00009 -0.00010 -0.00001 0.00407 D101 -3.10976 -0.00002 -0.00031 -0.00046 -0.00077 -3.11052 D102 0.02885 -0.00009 -0.00110 -0.00179 -0.00289 0.02596 D103 0.00018 0.00008 0.00222 -0.00180 0.00043 0.00060 D104 3.13879 0.00001 0.00144 -0.00313 -0.00170 3.13709 D105 -0.01809 -0.00016 -0.00061 -0.00299 -0.00360 -0.02169 D106 3.10806 0.00005 0.00026 0.00120 0.00146 3.10952 D107 -3.12758 -0.00027 -0.00318 -0.00163 -0.00481 -3.13239 D108 -0.00143 -0.00006 -0.00231 0.00256 0.00025 -0.00117 D109 3.14028 -0.00003 -0.00082 0.00089 0.00007 3.14035 D110 0.00093 -0.00004 -0.00070 0.00011 -0.00059 0.00034 D111 0.00168 0.00004 -0.00002 0.00222 0.00220 0.00388 D112 -3.13767 0.00003 0.00010 0.00144 0.00154 -3.13613 D113 -3.14016 -0.00004 -0.00077 0.00018 -0.00060 -3.14076 D114 0.00044 0.00001 0.00020 -0.00041 -0.00021 0.00022 D115 -0.00082 -0.00003 -0.00089 0.00096 0.00007 -0.00075 D116 3.13978 0.00002 0.00008 0.00038 0.00045 3.14023 D117 -0.00040 0.00005 0.00086 -0.00026 0.00060 0.00020 D118 3.13923 0.00009 0.00122 0.00041 0.00164 3.14087 D119 -3.14099 -0.00000 -0.00012 0.00033 0.00021 -3.14077 D120 -0.00136 0.00004 0.00024 0.00100 0.00125 -0.00011 D121 3.12789 0.00020 0.00162 0.00261 0.00422 3.13212 D122 0.00155 -0.00000 0.00076 -0.00154 -0.00078 0.00077 D123 -0.01178 0.00016 0.00126 0.00195 0.00321 -0.00857 D124 -3.13812 -0.00005 0.00041 -0.00220 -0.00179 -3.13991 Item Value Threshold Converged? Maximum Force 0.000742 0.000002 NO RMS Force 0.000168 0.000001 NO Maximum Displacement 0.101059 0.000006 NO RMS Displacement 0.022036 0.000004 NO Predicted change in Energy=-3.865027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977518 7.915943 6.656054 2 9 0 -2.017933 10.797697 2.882044 3 9 0 2.359083 9.531949 -0.046129 4 8 0 1.093605 8.401445 4.444651 5 7 0 1.141171 11.157807 5.065627 6 7 0 2.183917 10.874825 5.871644 7 7 0 2.725352 12.526506 4.426611 8 7 0 -0.486674 7.367535 6.489550 9 7 0 3.732207 4.266813 12.039801 10 6 0 3.106093 11.720860 5.453308 11 6 0 1.482321 12.137481 4.209338 12 6 0 -0.087216 10.391535 5.139786 13 6 0 -0.052822 9.172164 4.183842 14 6 0 -1.343205 8.316450 4.366725 15 6 0 -1.330496 7.092909 3.440378 16 6 0 -1.472103 7.860176 5.796595 17 6 0 -2.204068 7.224738 8.024330 18 6 0 -0.879911 7.007284 7.763584 19 6 0 2.955354 4.730963 11.317481 20 6 0 0.108889 6.428515 8.691333 21 6 0 -0.144340 6.367994 10.067738 22 6 0 0.783440 5.809059 10.932610 23 6 0 1.987519 5.308546 10.423835 24 6 0 2.256852 5.371381 9.052528 25 6 0 1.319552 5.929405 8.195684 26 6 0 0.057987 9.663715 2.745733 27 6 0 1.175862 9.353988 1.972100 28 6 0 1.270911 9.843539 0.678660 29 6 0 0.292892 10.640141 0.105821 30 6 0 -0.827267 10.955062 0.868691 31 6 0 -0.922146 10.465320 2.160511 32 1 0 4.085786 11.762146 5.907518 33 1 0 0.801153 12.530607 3.466963 34 1 0 0.961131 7.974920 5.310854 35 1 0 -2.205109 8.945127 4.127970 36 1 0 -2.761268 7.003257 8.922379 37 1 0 -1.064847 6.775657 10.471529 38 1 0 0.586183 5.765659 11.997599 39 1 0 3.192166 4.982306 8.666514 40 1 0 1.517585 5.975635 7.131101 41 1 0 1.965704 8.738645 2.382984 42 1 0 0.409707 11.001635 -0.908630 43 1 0 -1.626147 11.574115 0.477873 44 1 0 -0.927893 11.045256 4.901598 45 1 0 -0.179436 10.051860 6.172940 46 1 0 -0.445668 6.485005 3.640393 47 1 0 -2.221879 6.483977 3.605944 48 1 0 -1.313840 7.405457 2.393969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.844426 0.000000 3 F 8.718374 5.416141 0.000000 4 O 4.658332 4.226753 4.800685 0.000000 5 N 5.477476 3.857156 5.500615 2.825845 0.000000 6 N 6.000891 5.157441 6.070752 3.056582 1.347984 7 N 7.664883 5.279509 5.395084 4.436107 2.188906 8 N 2.555930 5.208154 7.449706 2.783499 4.363898 9 N 9.344586 12.632540 13.254314 9.041222 10.140925 10 C 7.275597 5.806830 5.966001 4.010737 2.080444 11 C 6.610444 3.975991 5.066212 3.763567 1.345130 12 C 4.096520 2.998339 5.798015 2.416197 1.449691 13 C 4.030356 2.863337 4.882559 1.405818 2.479101 14 C 2.841200 2.969196 5.887075 2.439537 3.838476 15 C 3.705488 3.809168 5.631841 2.932081 5.027321 16 C 1.734375 4.173916 7.184026 2.950183 4.270583 17 C 1.717023 6.264487 9.553946 5.007334 5.950931 18 C 2.540126 6.284247 8.823641 4.105334 5.347016 19 C 8.189748 11.519351 12.350572 8.010888 9.147746 20 C 3.985061 7.573702 9.541379 4.785021 6.047938 21 C 4.697087 8.646781 10.888895 6.106270 7.043860 22 C 6.072289 9.876529 11.699370 6.993588 7.947236 23 C 6.756204 10.151505 11.295811 6.790857 7.977503 24 C 6.294165 9.262482 10.005315 5.636218 7.114973 25 C 4.978113 7.941905 9.054636 4.498031 6.096332 26 C 5.249725 2.369376 3.620345 2.356300 2.964372 27 C 6.423237 3.621136 2.346258 2.650965 3.581183 28 C 7.582480 4.072077 1.344071 4.036553 4.581442 29 C 7.811683 3.615542 2.349537 4.947560 5.058382 30 C 6.881380 2.344363 3.607627 4.795644 4.640056 31 C 5.561815 1.353452 4.062869 3.679692 3.629947 32 H 8.077367 6.880338 6.587959 4.731536 3.121661 33 H 6.763415 3.360410 4.874517 4.253396 2.134459 34 H 4.162451 4.768859 5.751163 0.974566 3.197393 35 H 2.836732 2.240398 6.212834 3.358183 4.119798 36 H 2.452752 7.171888 10.632329 6.071658 6.882140 37 H 4.417738 8.642075 11.399191 6.604949 7.300241 38 H 6.771690 10.732948 12.742821 8.015726 8.799744 39 H 7.121319 9.717202 9.864250 5.823967 7.437055 40 H 4.918986 7.335302 8.054074 3.644355 5.591312 41 H 6.585698 4.511998 2.585473 2.263787 3.705236 42 H 8.844164 4.506022 2.589198 5.990520 6.020895 43 H 7.306048 2.556630 4.508556 5.761789 5.373904 44 H 4.131789 2.308262 6.129789 3.359314 2.078605 45 H 3.553140 3.842701 6.737300 2.707671 2.047746 46 H 4.189518 4.652572 5.544451 2.586298 5.136577 47 H 3.453214 4.378790 6.604013 3.920784 5.940157 48 H 4.603671 3.498750 4.895550 3.315582 5.219670 6 7 8 9 10 6 N 0.000000 7 N 2.260380 0.000000 8 N 4.451399 6.417773 0.000000 9 N 9.171106 11.278162 7.630119 0.000000 10 C 1.319541 1.359462 5.738747 9.966781 0.000000 11 C 2.202225 1.320483 5.641693 11.328087 2.087504 12 C 2.434590 3.602396 3.335567 9.985510 3.473129 13 C 3.278831 4.362201 2.959934 10.005249 4.252781 14 C 4.609843 5.855024 2.477997 10.051639 5.706744 15 C 5.706578 6.851753 3.175674 10.371492 6.719608 16 C 4.739222 6.424182 1.301519 8.886772 5.998550 17 C 6.100132 8.084028 2.307679 7.753237 7.417754 18 C 5.284350 7.388851 1.381151 6.860601 6.591161 19 C 8.246169 10.407088 6.489067 1.157878 9.125234 20 C 5.659158 7.887916 2.466638 5.386430 6.890352 21 C 6.583276 8.830895 3.730912 4.830281 7.778911 22 C 7.296349 9.551080 4.876763 3.507081 8.388495 23 C 7.193364 9.413291 5.083273 2.596245 8.189940 24 C 6.356984 8.533136 4.252108 3.510063 7.347889 25 C 5.532222 7.726832 2.870813 4.833461 6.652316 26 C 3.969594 4.258610 4.425524 11.358086 4.566592 27 C 4.305295 4.300048 5.207435 11.566021 4.631057 28 C 5.372542 4.833306 6.556382 12.893152 5.448807 29 C 6.072541 5.305135 7.215932 13.959515 6.138214 30 C 5.839794 5.267763 6.676856 13.795476 6.089046 31 C 4.856730 4.763186 5.341020 12.557264 5.352159 32 H 2.098984 2.151305 6.368577 9.690713 1.080652 33 H 3.230501 2.150228 6.119791 12.262744 3.148651 34 H 3.196740 4.960977 1.963258 8.167475 4.318938 35 H 5.101733 6.101221 3.319469 10.942368 6.137596 36 H 6.982183 8.990062 3.350393 7.705301 8.289521 37 H 6.965385 9.164000 4.067033 5.636090 8.187448 38 H 8.135334 10.373280 5.835720 3.485081 9.200114 39 H 6.599216 8.666582 4.895136 3.490364 7.465937 40 H 5.102185 7.189358 2.523099 5.649775 6.192411 41 H 4.096539 4.370511 4.975740 10.787582 4.429558 42 H 7.009708 6.012673 8.291155 14.968590 6.947089 43 H 6.640659 5.952741 7.425226 14.689683 6.868085 44 H 3.263954 3.970631 4.030124 10.891178 4.127211 45 H 2.520613 4.196586 2.720338 9.120733 3.754748 46 H 5.582448 6.868278 2.982991 9.639765 6.581478 47 H 6.619968 7.852435 3.479482 10.559209 7.695777 48 H 6.030343 6.831679 4.178448 11.329420 6.893335 11 12 13 14 15 11 C 0.000000 12 C 2.525372 0.000000 13 C 3.339224 1.549800 0.000000 14 C 4.754855 2.545803 1.559096 0.000000 15 C 5.826743 3.913396 2.551174 1.534709 0.000000 16 C 5.435379 2.959238 2.517269 1.506429 2.482037 17 C 7.230399 4.778102 4.813490 3.912927 4.668311 18 C 6.673209 4.354978 4.264427 3.669770 4.347467 19 C 10.370730 8.914214 8.925368 8.924479 9.273405 20 C 7.386940 5.325173 5.279322 4.937115 5.485050 21 C 8.381757 6.362142 6.518587 6.142907 6.771585 22 C 9.259576 7.437334 7.586546 7.343056 7.889901 23 C 9.247138 7.619874 7.617615 7.538554 7.934850 24 C 8.356823 6.782783 6.594289 6.602316 6.879604 25 C 7.379543 5.588212 5.337956 5.239197 5.566815 26 C 3.207863 2.506451 1.523829 2.531023 3.003241 27 C 3.584269 3.564563 2.536637 3.627177 3.681052 28 C 4.215750 4.695365 3.806482 4.771522 4.686188 29 C 4.527208 5.054413 4.347957 5.121685 5.132008 30 C 4.229921 4.371212 3.843008 4.411882 4.667230 31 C 3.574252 3.094937 2.553790 3.108426 3.630147 32 H 3.130931 4.458916 5.177562 6.612171 7.564698 33 H 1.081507 2.857125 3.538690 4.813207 5.840649 34 H 4.337268 2.639759 1.931748 2.513560 3.086774 35 H 4.878000 2.757053 2.164949 1.093215 2.160658 36 H 8.159722 5.739250 5.873123 4.948673 5.666347 37 H 8.628572 6.515966 6.804590 6.302393 7.043316 38 H 10.102484 8.299505 8.547947 8.274014 8.869119 39 H 8.601542 7.242370 6.941125 7.083381 7.226452 40 H 6.819552 5.103028 4.622803 4.615767 4.793882 41 H 3.888614 3.813986 2.739612 3.881025 3.832944 42 H 5.351097 6.099385 5.430853 6.173515 6.100845 43 H 4.889150 5.049776 4.688168 5.080906 5.380060 44 H 2.735198 1.091248 2.188470 2.811576 4.233001 45 H 3.311644 1.091463 2.178626 2.761959 4.188940 46 H 5.999277 4.199720 2.769564 2.165022 1.092004 47 H 6.785815 4.709402 3.502159 2.169979 1.092143 48 H 5.788448 4.238016 2.813372 2.173139 1.092216 16 17 18 19 20 16 C 0.000000 17 C 2.429477 0.000000 18 C 2.224222 1.366992 0.000000 19 C 7.737863 6.609341 5.702725 0.000000 20 C 3.595650 2.535475 1.474251 4.228558 0.000000 21 C 4.715106 3.025228 2.501775 3.721536 1.400813 22 C 5.972705 4.403117 3.774282 2.455123 2.421171 23 C 6.315944 5.196039 4.264364 1.438370 2.790188 24 C 5.540785 4.938818 3.765214 2.455209 2.421103 25 C 4.156542 3.758078 2.487202 3.722597 1.400173 26 C 3.860270 6.239318 5.754572 10.305417 6.768993 27 C 4.885689 7.251698 6.578337 10.577102 7.405735 28 C 6.136050 8.537708 7.928841 11.923099 8.787241 29 C 6.574825 8.977894 8.556545 12.950228 9.564657 30 C 5.854773 8.186212 7.945267 12.736751 9.086239 31 C 4.506699 6.821222 6.584393 11.479023 7.746642 32 H 6.791746 8.039355 7.121225 8.943328 7.212001 33 H 5.692785 7.612699 7.196806 11.274114 8.062803 34 H 2.483896 4.236061 3.215842 7.111944 3.813833 35 H 2.121020 4.259268 4.327711 9.801971 5.701947 36 H 3.488092 1.079823 2.209599 6.601484 2.936241 37 H 4.816331 2.736472 2.724117 4.588946 2.160385 38 H 6.861194 5.069642 4.649510 2.673224 3.405669 39 H 6.186597 5.878796 4.636554 2.673365 3.405692 40 H 3.777649 4.026018 2.685577 4.598061 2.150314 41 H 4.923714 7.176608 6.328190 9.842060 6.969916 42 H 7.640027 10.044628 9.634587 13.974242 10.637820 43 H 6.488904 8.729266 8.631014 13.613081 9.846241 44 H 3.352897 5.096709 4.949595 9.803747 6.062286 45 H 2.572178 3.939466 3.505745 8.037732 4.421997 46 H 2.755698 4.781013 4.178762 8.577954 5.081606 47 H 2.693518 4.480087 4.400080 9.452227 5.594348 48 H 3.436521 5.703169 5.401815 10.247341 6.529576 21 22 23 24 25 21 C 0.000000 22 C 1.386069 0.000000 23 C 2.407085 1.399704 0.000000 24 C 2.790987 2.428418 1.398918 0.000000 25 C 2.416593 2.791534 2.407551 1.387120 0.000000 26 C 8.032089 9.077973 9.035698 7.939445 6.725963 27 C 8.729172 9.644234 9.405116 8.195252 7.105027 28 C 10.111237 11.029875 10.772563 9.544314 8.475167 29 C 10.848143 11.865890 11.737081 10.566955 9.417587 30 C 10.301944 11.417451 11.450194 10.376149 9.140617 31 C 8.939648 10.076682 10.165678 9.140795 7.875472 32 H 8.018621 8.461459 8.151613 7.353772 6.848987 33 H 9.079756 10.045665 10.097707 9.196309 8.136670 34 H 5.141228 6.027161 5.857098 4.738927 3.554553 35 H 6.794794 8.066565 8.392900 7.545331 6.169612 36 H 2.926383 4.246421 5.260931 5.278398 4.281861 37 H 1.084698 2.136135 3.386980 3.875466 3.403082 38 H 2.149613 1.083972 2.156253 3.408817 3.875461 39 H 3.875027 3.408911 2.155408 1.084066 2.150665 40 H 3.397025 3.875331 3.392336 2.145581 1.083832 41 H 8.314308 9.114621 8.741930 7.477034 6.488206 42 H 11.927206 12.935126 12.779887 11.590356 10.461543 43 H 11.012037 12.179635 12.297890 11.272812 10.005224 44 H 7.012827 8.168202 8.479657 7.717880 6.486444 45 H 5.361114 6.448483 6.727914 6.011189 4.830434 46 H 6.435468 7.425903 7.302023 6.151014 4.916846 47 H 6.788549 7.947798 8.098414 7.138780 5.823659 48 H 7.831397 8.936188 8.931672 7.824558 6.540136 26 27 28 29 30 26 C 0.000000 27 C 1.394304 0.000000 28 C 2.403396 1.386247 0.000000 29 C 2.824487 2.432452 1.385367 0.000000 30 C 2.444287 2.791680 2.382005 1.391367 0.000000 31 C 1.394890 2.381638 2.718822 2.393456 1.384791 32 H 5.533847 5.454759 6.240636 7.021726 7.083732 33 H 3.048202 3.530713 3.900723 3.889661 3.447479 34 H 3.201178 3.618731 5.004489 5.885772 5.640250 35 H 2.747463 4.030621 4.978714 5.028992 4.069543 36 H 7.292269 8.326663 9.606486 10.014316 9.177092 37 H 8.324034 9.160178 10.524634 11.145653 10.475607 38 H 10.053399 10.664635 12.050573 12.855387 12.360434 39 H 8.172779 8.245742 9.546131 10.663131 10.612997 40 H 5.913020 6.176190 7.526986 8.521270 8.337313 41 H 2.150982 1.082277 2.146683 3.405798 3.873794 42 H 3.907443 3.405927 2.145308 1.083252 2.165906 43 H 3.410151 3.874653 3.380555 2.166435 1.083593 44 H 2.743787 3.983483 4.910404 4.965270 4.035170 45 H 3.457279 4.468884 5.686301 6.113845 5.419458 46 H 3.340401 3.693728 4.795649 5.504891 5.273458 47 H 4.006056 4.738254 5.661733 5.987373 5.424767 48 H 2.665591 3.189571 3.945562 4.275557 3.893959 31 32 33 34 35 31 C 0.000000 32 H 6.387582 0.000000 33 H 2.990315 4.163611 0.000000 34 H 4.435480 4.945964 4.917297 0.000000 35 H 2.797834 7.118831 4.725484 3.516474 0.000000 36 H 7.816081 8.866711 8.544238 5.276694 5.202551 37 H 9.094338 8.498487 9.255557 5.672335 6.800554 38 H 11.005915 9.235484 10.889558 7.052232 8.934841 39 H 9.450878 7.374066 9.472545 5.019334 8.089061 40 H 7.128557 6.447986 7.543662 2.760449 5.629843 41 H 3.372030 5.104767 4.112197 3.188238 4.525847 42 H 3.388377 7.781504 4.651538 6.938807 6.036044 43 H 2.134552 7.883057 3.967534 6.557889 4.535414 44 H 2.801770 5.163602 2.693333 3.628067 2.576882 45 H 4.101482 4.603005 3.798428 2.521461 3.083847 46 H 4.273171 7.315884 6.175268 2.643741 3.063587 47 H 4.430539 8.540665 6.761639 3.906556 2.515959 48 H 3.093653 7.777000 5.647271 3.742726 2.484291 36 37 38 39 40 36 H 0.000000 37 H 2.308573 0.000000 38 H 4.711056 2.464729 0.000000 39 H 6.292304 4.959471 4.301269 0.000000 40 H 4.751134 4.297377 4.959274 2.479600 0.000000 41 H 8.253455 8.857884 10.157880 7.422738 5.511773 42 H 11.076591 12.228704 13.929010 11.647222 9.545959 43 H 9.669071 11.100153 13.089562 11.563820 9.246159 44 H 5.988798 7.019427 8.973282 8.240683 6.054098 45 H 4.849665 5.476798 7.272161 6.579209 4.518137 46 H 5.790507 6.865295 8.451335 6.383873 4.037185 47 H 5.368899 6.968504 8.878122 7.561499 5.164178 48 H 6.699026 8.105900 9.926164 8.094478 5.701033 41 42 43 44 45 41 H 0.000000 42 H 4.286837 0.000000 43 H 4.956888 2.528800 0.000000 44 H 4.476246 5.962368 4.509611 0.000000 45 H 4.548618 7.169226 6.069928 1.778577 0.000000 46 H 3.531952 6.467242 6.106889 4.755951 4.382594 47 H 4.910704 6.907667 6.004101 4.915118 4.846734 48 H 3.540186 5.177863 4.598550 4.436811 4.750888 46 47 48 46 H 0.000000 47 H 1.776545 0.000000 48 H 1.776099 1.772722 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2352964 0.0726049 0.0651260 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.9029405769 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000184 0.004191 -0.005962 Rot= 1.000000 -0.000214 0.000039 0.000033 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39836208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2197. Iteration 1 A*A^-1 deviation from orthogonality is 4.11D-15 for 1629 132. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2197. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2765 370. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88276655 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000220555 -0.000282194 0.000020218 2 9 0.000155081 0.000175149 0.000083591 3 9 -0.000050396 0.000029100 0.000045916 4 8 0.000246474 0.000367430 -0.000717149 5 7 -0.000548702 -0.000260571 -0.000253441 6 7 0.000064077 0.000681819 -0.000442389 7 7 -0.000087524 -0.000301787 0.000397329 8 7 -0.000192965 -0.000415876 0.000254262 9 7 0.000137315 -0.000077323 -0.000039925 10 6 0.001088937 -0.000043985 0.000391384 11 6 -0.000390777 0.000003985 -0.000165284 12 6 -0.000116373 0.000324907 -0.000043789 13 6 0.000401143 -0.000410407 0.000190287 14 6 -0.000087952 -0.000061546 0.000042003 15 6 -0.000095713 0.000001634 -0.000061589 16 6 -0.000293095 0.000314913 -0.000031151 17 6 0.000040495 0.000081931 0.000229948 18 6 -0.000185938 0.000032010 0.000105203 19 6 -0.000312298 0.000170988 0.000064103 20 6 -0.000110541 0.000035348 -0.000027932 21 6 -0.000038750 -0.000002466 0.000268914 22 6 -0.000256601 0.000106642 0.000105817 23 6 0.000231481 -0.000108426 -0.000130933 24 6 0.000010914 0.000043323 -0.000205798 25 6 0.000267594 -0.000097009 -0.000061941 26 6 0.000062548 0.000040069 0.000053461 27 6 -0.000004041 0.000057033 0.000076287 28 6 0.000168070 -0.000076949 -0.000202513 29 6 -0.000093742 0.000063999 0.000083532 30 6 -0.000001188 0.000017542 -0.000003885 31 6 -0.000011226 -0.000057153 -0.000098630 32 1 0.000092733 0.000021063 0.000056210 33 1 -0.000086548 -0.000083710 0.000017978 34 1 -0.000205703 -0.000018567 0.000002528 35 1 0.000082383 -0.000233561 0.000025687 36 1 -0.000019604 -0.000010581 0.000050083 37 1 0.000013699 -0.000025373 0.000034409 38 1 -0.000057755 0.000015441 0.000024144 39 1 0.000038369 -0.000011388 -0.000068095 40 1 0.000056915 -0.000044464 -0.000004377 41 1 -0.000022288 -0.000019526 0.000042620 42 1 0.000011526 0.000003210 -0.000021326 43 1 -0.000004876 0.000000084 0.000002764 44 1 -0.000106154 -0.000036455 0.000016563 45 1 -0.000089124 0.000032747 -0.000061689 46 1 0.000036217 0.000036907 0.000034206 47 1 0.000061348 0.000036741 -0.000013108 48 1 -0.000017999 -0.000014697 -0.000064504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088937 RMS 0.000199472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804294 RMS 0.000176762 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= -7.09D-06 DEPred=-3.87D-05 R= 1.83D-01 Trust test= 1.83D-01 RLast= 6.11D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00256 0.00300 0.00572 0.00746 0.00891 Eigenvalues --- 0.01094 0.01104 0.01218 0.01474 0.01500 Eigenvalues --- 0.01634 0.01704 0.01792 0.01801 0.01855 Eigenvalues --- 0.02078 0.02103 0.02116 0.02152 0.02157 Eigenvalues --- 0.02185 0.02186 0.02196 0.02208 0.02209 Eigenvalues --- 0.02214 0.02216 0.02233 0.02242 0.02251 Eigenvalues --- 0.02265 0.02267 0.02290 0.02380 0.02462 Eigenvalues --- 0.02499 0.02548 0.03208 0.04361 0.04554 Eigenvalues --- 0.04949 0.05343 0.05456 0.05569 0.05656 Eigenvalues --- 0.05868 0.07000 0.07718 0.09400 0.12636 Eigenvalues --- 0.15154 0.15915 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16056 0.16111 0.17039 Eigenvalues --- 0.18516 0.18831 0.20506 0.21886 0.22050 Eigenvalues --- 0.22394 0.22754 0.23400 0.23537 0.23597 Eigenvalues --- 0.23769 0.24173 0.24559 0.24916 0.24989 Eigenvalues --- 0.24997 0.24999 0.25000 0.25168 0.25556 Eigenvalues --- 0.26806 0.27888 0.29021 0.29323 0.30072 Eigenvalues --- 0.30724 0.32749 0.33359 0.34334 0.34525 Eigenvalues --- 0.34567 0.34620 0.34680 0.34926 0.35282 Eigenvalues --- 0.35366 0.35492 0.35520 0.35530 0.35547 Eigenvalues --- 0.35599 0.35704 0.35773 0.36031 0.36237 Eigenvalues --- 0.36735 0.39002 0.39762 0.41885 0.42536 Eigenvalues --- 0.43089 0.43282 0.43990 0.45769 0.46448 Eigenvalues --- 0.46718 0.46831 0.46897 0.47047 0.47328 Eigenvalues --- 0.47755 0.48111 0.48327 0.50131 0.52457 Eigenvalues --- 0.52752 0.53537 0.54171 0.56026 0.59742 Eigenvalues --- 0.63901 0.64718 1.29247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.64002288D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81812 0.46555 -0.16562 -0.05412 -0.03269 RFO-DIIS coefs: -0.03124 Iteration 1 RMS(Cart)= 0.01093665 RMS(Int)= 0.00001748 Iteration 2 RMS(Cart)= 0.00003291 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27749 0.00003 -0.00014 0.00005 -0.00008 3.27741 R2 3.24470 -0.00002 0.00001 -0.00002 -0.00002 3.24469 R3 2.55765 -0.00004 -0.00004 0.00007 0.00002 2.55768 R4 2.53993 -0.00007 0.00013 -0.00023 -0.00010 2.53983 R5 2.65661 -0.00029 0.00016 -0.00051 -0.00036 2.65626 R6 1.84166 0.00004 0.00013 -0.00010 0.00003 1.84170 R7 2.54732 0.00043 -0.00016 0.00053 0.00037 2.54769 R8 2.54193 -0.00020 0.00002 -0.00023 -0.00021 2.54172 R9 2.73952 0.00013 0.00005 0.00002 0.00007 2.73959 R10 2.49357 0.00005 -0.00000 0.00007 0.00007 2.49364 R11 2.56901 -0.00001 0.00001 -0.00008 -0.00007 2.56895 R12 2.49535 0.00056 -0.00009 0.00053 0.00044 2.49579 R13 2.45951 0.00025 0.00008 0.00005 0.00014 2.45965 R14 2.61000 0.00021 -0.00002 0.00015 0.00013 2.61013 R15 2.18807 0.00010 0.00000 -0.00000 0.00000 2.18807 R16 2.04214 0.00011 -0.00005 0.00021 0.00016 2.04229 R17 2.04375 0.00001 -0.00002 0.00004 0.00002 2.04377 R18 2.92870 0.00020 -0.00015 0.00042 0.00027 2.92897 R19 2.06216 0.00006 0.00010 -0.00006 0.00003 2.06219 R20 2.06257 -0.00006 0.00000 -0.00005 -0.00004 2.06252 R21 2.94626 0.00074 0.00025 0.00052 0.00078 2.94704 R22 2.87962 0.00003 -0.00016 0.00028 0.00012 2.87974 R23 2.90018 0.00001 0.00004 -0.00005 -0.00001 2.90017 R24 2.84674 0.00069 0.00007 0.00065 0.00072 2.84746 R25 2.06588 -0.00020 -0.00009 -0.00004 -0.00013 2.06575 R26 2.06359 0.00001 0.00001 0.00001 0.00002 2.06361 R27 2.06385 -0.00007 0.00002 -0.00010 -0.00007 2.06378 R28 2.06399 0.00006 -0.00003 0.00011 0.00007 2.06406 R29 2.58324 -0.00017 -0.00002 -0.00009 -0.00011 2.58313 R30 2.04057 0.00005 -0.00002 0.00007 0.00006 2.04063 R31 2.78593 -0.00005 0.00002 -0.00009 -0.00007 2.78586 R32 2.71813 -0.00014 0.00003 -0.00013 -0.00010 2.71802 R33 2.64715 0.00021 -0.00003 0.00017 0.00014 2.64730 R34 2.64594 0.00029 -0.00006 0.00026 0.00020 2.64615 R35 2.61929 -0.00018 0.00005 -0.00021 -0.00016 2.61913 R36 2.04978 -0.00001 -0.00001 0.00002 0.00001 2.04979 R37 2.64506 0.00028 -0.00007 0.00028 0.00022 2.64527 R38 2.04841 0.00003 -0.00002 0.00006 0.00004 2.04845 R39 2.64357 0.00016 -0.00003 0.00014 0.00012 2.64369 R40 2.62128 -0.00018 0.00005 -0.00020 -0.00015 2.62113 R41 2.04859 0.00006 -0.00003 0.00010 0.00007 2.04866 R42 2.04815 0.00001 0.00000 0.00001 0.00002 2.04816 R43 2.63485 0.00000 -0.00004 0.00004 -0.00000 2.63485 R44 2.63596 -0.00002 0.00002 -0.00002 0.00000 2.63596 R45 2.61963 0.00012 -0.00005 0.00018 0.00013 2.61976 R46 2.04521 0.00001 0.00003 -0.00004 -0.00002 2.04519 R47 2.61796 0.00008 -0.00004 0.00007 0.00004 2.61800 R48 2.62930 -0.00002 0.00002 -0.00002 0.00001 2.62931 R49 2.04705 0.00002 -0.00001 0.00002 0.00001 2.04706 R50 2.61688 -0.00002 0.00001 -0.00006 -0.00005 2.61683 R51 2.04769 0.00000 -0.00000 0.00001 0.00001 2.04770 A1 1.56175 0.00039 0.00002 0.00057 0.00058 1.56234 A2 1.86919 -0.00032 0.00028 -0.00131 -0.00104 1.86815 A3 1.91489 -0.00039 0.00034 -0.00117 -0.00083 1.91406 A4 2.11054 0.00037 -0.00010 0.00110 0.00099 2.11154 A5 2.25549 0.00002 -0.00023 0.00017 -0.00006 2.25543 A6 1.78897 0.00076 -0.00061 0.00225 0.00164 1.79061 A7 1.78576 0.00054 -0.00048 0.00173 0.00125 1.78702 A8 1.95442 0.00021 0.00012 0.00023 0.00034 1.95476 A9 2.00828 -0.00080 0.00067 -0.00249 -0.00182 2.00646 A10 2.12329 0.00041 -0.00036 0.00129 0.00092 2.12421 A11 2.15159 0.00040 -0.00031 0.00120 0.00089 2.15248 A12 1.92684 -0.00011 0.00008 -0.00030 -0.00023 1.92661 A13 2.14358 -0.00007 0.00009 -0.00026 -0.00017 2.14341 A14 2.21273 0.00018 -0.00017 0.00057 0.00040 2.21313 A15 1.94499 -0.00000 0.00018 -0.00016 0.00003 1.94502 A16 1.90177 0.00003 -0.00020 0.00009 -0.00011 1.90166 A17 1.85930 0.00005 0.00000 0.00050 0.00050 1.85980 A18 1.93242 -0.00007 -0.00005 -0.00034 -0.00038 1.93204 A19 1.91865 0.00003 -0.00003 0.00024 0.00021 1.91886 A20 1.90493 -0.00004 0.00009 -0.00032 -0.00022 1.90471 A21 1.91241 0.00029 0.00018 0.00055 0.00073 1.91314 A22 1.93080 0.00010 0.00025 0.00067 0.00092 1.93172 A23 1.86778 -0.00028 -0.00045 -0.00032 -0.00076 1.86701 A24 1.91890 -0.00012 -0.00007 0.00027 0.00019 1.91909 A25 1.90703 -0.00024 -0.00039 -0.00040 -0.00079 1.90624 A26 1.92616 0.00025 0.00047 -0.00079 -0.00032 1.92584 A27 1.93897 -0.00033 0.00022 -0.00046 -0.00025 1.93872 A28 1.92666 0.00066 0.00031 0.00188 0.00219 1.92885 A29 1.88734 -0.00008 0.00004 -0.00085 -0.00081 1.88653 A30 1.90939 -0.00009 -0.00006 0.00026 0.00019 1.90957 A31 1.91047 0.00012 -0.00005 -0.00058 -0.00063 1.90984 A32 1.89022 -0.00029 -0.00048 -0.00027 -0.00075 1.88947 A33 1.91768 -0.00009 0.00008 -0.00038 -0.00030 1.91738 A34 1.92436 0.00001 -0.00003 0.00011 0.00009 1.92445 A35 1.92866 0.00006 0.00003 0.00013 0.00016 1.92881 A36 1.89988 0.00003 -0.00005 0.00008 0.00003 1.89991 A37 1.89909 0.00002 0.00001 -0.00004 -0.00002 1.89907 A38 1.89361 -0.00002 -0.00005 0.00010 0.00005 1.89366 A39 1.98834 -0.00048 -0.00007 -0.00057 -0.00064 1.98770 A40 2.13517 -0.00019 -0.00007 0.00017 0.00010 2.13528 A41 2.15943 0.00067 0.00014 0.00033 0.00047 2.15990 A42 1.92664 -0.00022 0.00006 -0.00048 -0.00042 1.92622 A43 2.10932 0.00012 -0.00008 0.00024 0.00017 2.10949 A44 2.24702 0.00010 0.00003 0.00018 0.00020 2.24722 A45 1.99353 0.00009 -0.00014 0.00029 0.00015 1.99368 A46 2.08510 -0.00004 0.00005 -0.00010 -0.00005 2.08506 A47 2.20447 -0.00005 0.00008 -0.00018 -0.00010 2.20438 A48 2.11070 -0.00007 0.00002 -0.00016 -0.00014 2.11056 A49 2.09106 -0.00004 0.00002 -0.00004 -0.00002 2.09104 A50 2.08143 0.00011 -0.00004 0.00020 0.00016 2.08159 A51 2.10543 -0.00006 0.00003 -0.00012 -0.00009 2.10534 A52 2.09780 0.00008 -0.00002 0.00016 0.00014 2.09794 A53 2.07981 -0.00001 -0.00001 -0.00003 -0.00005 2.07976 A54 2.08656 -0.00006 -0.00000 -0.00007 -0.00007 2.08649 A55 2.10294 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0.00003 2.07363 A74 2.14179 -0.00008 0.00006 -0.00016 -0.00010 2.14170 A75 2.06212 0.00003 -0.00005 0.00009 0.00004 2.06216 A76 2.09785 -0.00003 0.00009 -0.00014 -0.00006 2.09779 A77 2.12322 -0.00000 -0.00004 0.00005 0.00001 2.12323 A78 2.07898 -0.00001 0.00003 -0.00004 -0.00001 2.07897 A79 2.12363 0.00001 -0.00004 0.00008 0.00004 2.12367 A80 2.08058 -0.00000 0.00002 -0.00004 -0.00003 2.08055 A81 2.07871 -0.00006 0.00005 -0.00015 -0.00010 2.07861 A82 2.05549 0.00001 -0.00002 0.00005 0.00003 2.05552 A83 2.14894 0.00005 -0.00004 0.00010 0.00006 2.14900 A84 3.13832 0.00028 0.00190 0.00400 0.00590 3.14422 A85 3.14148 0.00003 -0.00206 0.00501 0.00295 3.14443 D1 -0.00269 0.00014 -0.00084 0.00522 0.00438 0.00169 D2 3.11610 0.00008 -0.00086 0.00232 0.00146 3.11756 D3 0.00921 -0.00011 0.00088 -0.00462 -0.00374 0.00547 D4 -3.11216 -0.00004 0.00026 -0.00179 -0.00153 -3.11369 D5 1.22483 0.00019 0.00271 0.00075 0.00347 1.22830 D6 -0.89359 0.00009 0.00253 -0.00037 0.00215 -0.89144 D7 -2.99258 -0.00010 0.00209 0.00039 0.00248 -2.99011 D8 0.00709 -0.00004 0.00032 -0.00146 -0.00114 0.00595 D9 3.08284 -0.00001 0.00040 -0.00010 0.00030 3.08314 D10 -0.00801 0.00002 -0.00027 0.00092 0.00065 -0.00736 D11 -3.14037 0.00002 0.00001 0.00020 0.00020 -3.14017 D12 -3.07668 -0.00003 -0.00038 -0.00062 -0.00100 -3.07768 D13 0.07415 -0.00003 -0.00010 -0.00134 -0.00144 0.07270 D14 -1.56909 -0.00008 0.00057 -0.00222 -0.00165 -1.57074 D15 2.57661 -0.00001 0.00065 -0.00176 -0.00111 2.57549 D16 0.52364 -0.00001 0.00064 -0.00171 -0.00107 0.52257 D17 1.49246 -0.00005 0.00070 -0.00062 0.00008 1.49255 D18 -0.64503 0.00002 0.00078 -0.00015 0.00062 -0.64441 D19 -2.69800 0.00001 0.00077 -0.00010 0.00067 -2.69733 D20 -0.00414 0.00006 -0.00027 0.00159 0.00132 -0.00282 D21 3.13168 -0.00001 0.00002 -0.00012 -0.00010 3.13158 D22 -0.00044 -0.00005 0.00012 -0.00108 -0.00096 -0.00140 D23 -3.13615 0.00002 -0.00018 0.00066 0.00048 -3.13566 D24 0.00502 0.00002 0.00010 0.00006 0.00016 0.00518 D25 3.13693 0.00002 -0.00020 0.00082 0.00062 3.13755 D26 -0.00463 -0.00013 0.00055 -0.00427 -0.00372 -0.00835 D27 -3.12306 -0.00006 0.00057 -0.00131 -0.00075 -3.12380 D28 0.01213 0.00004 0.00016 0.00057 0.00074 0.01286 D29 3.14090 0.00005 -0.00007 0.00140 0.00133 -3.14096 D30 0.94434 -0.00014 -0.00046 0.00356 0.00310 0.94743 D31 3.06991 0.00010 -0.00009 0.00492 0.00484 3.07475 D32 -1.09689 0.00018 0.00020 0.00386 0.00406 -1.09283 D33 3.06410 -0.00014 -0.00062 0.00334 0.00271 3.06681 D34 -1.09351 0.00009 -0.00025 0.00470 0.00445 -1.08906 D35 1.02287 0.00017 0.00004 0.00364 0.00367 1.02654 D36 -1.11296 -0.00022 -0.00056 0.00288 0.00233 -1.11063 D37 1.01262 0.00002 -0.00018 0.00425 0.00407 1.01669 D38 3.12900 0.00009 0.00011 0.00318 0.00329 3.13229 D39 -1.01778 0.00017 0.00503 0.00022 0.00525 -1.01253 D40 1.10361 0.00029 0.00530 0.00151 0.00682 1.11043 D41 -3.11465 0.00028 0.00493 0.00175 0.00669 -3.10796 D42 -3.13237 -0.00018 0.00470 -0.00108 0.00362 -3.12876 D43 -1.01098 -0.00006 0.00497 0.00021 0.00518 -1.00580 D44 1.05395 -0.00007 0.00460 0.00045 0.00505 1.05900 D45 1.04594 0.00004 0.00493 -0.00024 0.00469 1.05062 D46 -3.11585 0.00016 0.00520 0.00105 0.00625 -3.10960 D47 -1.05093 0.00015 0.00483 0.00129 0.00612 -1.04481 D48 -0.03017 0.00013 0.00697 0.00013 0.00710 -0.02307 D49 -3.13982 0.00019 0.00837 -0.00077 0.00760 -3.13222 D50 2.03911 0.00019 0.00672 0.00039 0.00711 2.04621 D51 -1.07055 0.00025 0.00812 -0.00051 0.00761 -1.06294 D52 -2.13211 0.00004 0.00667 -0.00004 0.00663 -2.12548 D53 1.04142 0.00011 0.00807 -0.00094 0.00714 1.04855 D54 1.01094 0.00026 -0.00009 0.00053 0.00044 1.01138 D55 3.10503 0.00025 -0.00012 0.00046 0.00034 3.10537 D56 -1.08487 0.00026 -0.00018 0.00074 0.00056 -1.08431 D57 -1.12051 -0.00030 -0.00058 -0.00171 -0.00228 -1.12280 D58 0.97357 -0.00031 -0.00060 -0.00178 -0.00238 0.97119 D59 3.06686 -0.00030 -0.00066 -0.00150 -0.00216 3.06470 D60 3.09403 0.00003 0.00007 -0.00118 -0.00112 3.09291 D61 -1.09507 0.00002 0.00004 -0.00126 -0.00122 -1.09629 D62 0.99822 0.00003 -0.00002 -0.00098 -0.00100 0.99722 D63 2.37877 0.00004 0.00058 -0.00457 -0.00399 2.37477 D64 -0.78789 -0.00004 0.00056 -0.00778 -0.00722 -0.79511 D65 -1.76559 0.00000 0.00100 -0.00375 -0.00275 -1.76834 D66 1.35093 -0.00008 0.00098 -0.00695 -0.00597 1.34497 D67 0.31560 -0.00007 0.00063 -0.00446 -0.00383 0.31177 D68 -2.85105 -0.00015 0.00061 -0.00766 -0.00705 -2.85811 D69 -0.01392 0.00007 -0.00078 0.00333 0.00255 -0.01137 D70 3.14153 0.00006 -0.00053 0.00244 0.00191 -3.13975 D71 3.10541 -0.00001 -0.00010 0.00021 0.00011 3.10553 D72 -0.02233 -0.00001 0.00015 -0.00068 -0.00053 -0.02285 D73 2.85451 0.00000 0.00028 -0.00012 0.00016 2.85467 D74 -0.28819 0.00000 0.00034 -0.00020 0.00014 -0.28805 D75 -0.30160 0.00001 0.00002 0.00082 0.00083 -0.30076 D76 2.83889 0.00001 0.00007 0.00074 0.00081 2.83970 D77 3.12905 -0.00000 0.00013 -0.00021 -0.00009 3.12896 D78 -0.03152 0.00001 0.00012 -0.00008 0.00004 -0.03148 D79 -0.01145 -0.00000 0.00007 -0.00014 -0.00006 -0.01151 D80 3.11118 0.00001 0.00006 -0.00000 0.00006 3.11123 D81 -3.13231 -0.00000 -0.00011 0.00011 0.00000 -3.13231 D82 0.00150 -0.00001 -0.00009 -0.00005 -0.00014 0.00136 D83 0.00819 -0.00000 -0.00005 0.00003 -0.00002 0.00817 D84 -3.14118 -0.00001 -0.00004 -0.00012 -0.00016 -3.14134 D85 0.00685 0.00000 -0.00005 0.00014 0.00009 0.00695 D86 3.13891 0.00001 -0.00003 0.00016 0.00013 3.13904 D87 -3.11596 -0.00001 -0.00004 0.00001 -0.00003 -3.11599 D88 0.01610 -0.00000 -0.00003 0.00003 0.00001 0.01610 D89 3.13850 0.00000 0.00002 -0.00002 0.00000 3.13850 D90 0.00107 -0.00000 0.00000 -0.00005 -0.00004 0.00103 D91 0.00639 0.00000 0.00000 -0.00004 -0.00004 0.00636 D92 -3.13104 -0.00000 -0.00001 -0.00007 -0.00008 -3.13112 D93 3.14148 -0.00001 0.00001 -0.00009 -0.00008 3.14140 D94 0.00321 0.00000 0.00000 0.00005 0.00005 0.00326 D95 -0.00427 -0.00000 0.00002 -0.00006 -0.00004 -0.00431 D96 3.14064 0.00001 0.00001 0.00008 0.00009 3.14073 D97 -0.00042 0.00000 0.00001 0.00006 0.00007 -0.00035 D98 -3.13418 0.00001 -0.00001 0.00022 0.00021 -3.13398 D99 3.13783 -0.00000 0.00001 -0.00007 -0.00006 3.13777 D100 0.00407 0.00000 -0.00000 0.00008 0.00008 0.00415 D101 -3.11052 0.00000 0.00037 -0.00046 -0.00009 -3.11061 D102 0.02596 0.00004 0.00081 -0.00057 0.00024 0.02620 D103 0.00060 -0.00006 -0.00096 0.00039 -0.00057 0.00004 D104 3.13709 -0.00002 -0.00052 0.00028 -0.00024 3.13685 D105 -0.02169 0.00012 0.00086 0.00033 0.00118 -0.02051 D106 3.10952 -0.00003 -0.00043 0.00024 -0.00019 3.10933 D107 -3.13239 0.00018 0.00221 -0.00055 0.00167 -3.13072 D108 -0.00117 0.00003 0.00093 -0.00064 0.00029 -0.00088 D109 3.14035 0.00002 0.00036 -0.00027 0.00009 3.14044 D110 0.00034 0.00004 0.00033 0.00018 0.00051 0.00085 D111 0.00388 -0.00002 -0.00008 -0.00016 -0.00023 0.00364 D112 -3.13613 0.00001 -0.00012 0.00030 0.00018 -3.13595 D113 -3.14076 0.00003 0.00037 -0.00008 0.00029 -3.14047 D114 0.00022 0.00000 -0.00014 0.00027 0.00013 0.00036 D115 -0.00075 0.00000 0.00041 -0.00053 -0.00013 -0.00088 D116 3.14023 -0.00002 -0.00010 -0.00018 -0.00028 3.13995 D117 0.00020 -0.00003 -0.00046 0.00030 -0.00016 0.00004 D118 3.14087 -0.00005 -0.00080 0.00043 -0.00038 3.14049 D119 -3.14077 0.00000 0.00005 -0.00006 -0.00001 -3.14078 D120 -0.00011 -0.00003 -0.00029 0.00007 -0.00022 -0.00033 D121 3.13212 -0.00014 -0.00148 0.00020 -0.00128 3.13083 D122 0.00077 0.00001 -0.00021 0.00029 0.00008 0.00085 D123 -0.00857 -0.00011 -0.00115 0.00007 -0.00107 -0.00964 D124 -3.13991 0.00003 0.00012 0.00016 0.00029 -3.13963 Item Value Threshold Converged? Maximum Force 0.000804 0.000002 NO RMS Force 0.000177 0.000001 NO Maximum Displacement 0.039937 0.000006 NO RMS Displacement 0.010941 0.000004 NO Predicted change in Energy=-1.804127D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.973036 7.916035 6.653966 2 9 0 -2.009968 10.808926 2.894698 3 9 0 2.346420 9.531306 -0.058950 4 8 0 1.103172 8.402725 4.437389 5 7 0 1.142365 11.161562 5.059244 6 7 0 2.191347 10.885382 5.859833 7 7 0 2.715341 12.539997 4.413771 8 7 0 -0.483894 7.361015 6.491660 9 7 0 3.721966 4.253964 12.046698 10 6 0 3.107381 11.736211 5.437625 11 6 0 1.473310 12.143917 4.202196 12 6 0 -0.081556 10.388723 5.139579 13 6 0 -0.046247 9.170461 4.182025 14 6 0 -1.334579 8.311193 4.366216 15 6 0 -1.317918 7.086224 3.441828 16 6 0 -1.466413 7.857140 5.796926 17 6 0 -2.202841 7.228264 8.025792 18 6 0 -0.879484 7.004966 7.766224 19 6 0 2.944491 4.723039 11.328237 20 6 0 0.106516 6.424793 8.696014 21 6 0 -0.148283 6.368110 10.072369 22 6 0 0.776701 5.807789 10.939200 23 6 0 1.979594 5.302079 10.432447 24 6 0 2.250520 5.361087 9.061222 25 6 0 1.315967 5.920461 8.202390 26 6 0 0.059557 9.665165 2.744553 27 6 0 1.172437 9.353041 1.964708 28 6 0 1.263110 9.845366 0.671932 29 6 0 0.285606 10.647595 0.106064 30 6 0 -0.829380 10.965323 0.875332 31 6 0 -0.919973 10.472523 2.166268 32 1 0 4.089093 11.783280 5.887085 33 1 0 0.786050 12.533251 3.463432 34 1 0 0.972835 7.972406 5.302058 35 1 0 -2.197539 8.937230 4.124670 36 1 0 -2.761591 7.011003 8.923945 37 1 0 -1.067759 6.779727 10.474506 38 1 0 0.578220 5.767245 12.004098 39 1 0 3.184831 4.967928 8.676813 40 1 0 1.515196 5.963551 7.137889 41 1 0 1.961666 8.733417 2.370277 42 1 0 0.398975 11.011301 -0.907996 43 1 0 -1.627413 11.589050 0.490243 44 1 0 -0.926904 11.038231 4.906369 45 1 0 -0.166849 10.047711 6.172863 46 1 0 -0.431459 6.481273 3.643613 47 1 0 -2.207627 6.475024 3.607789 48 1 0 -1.301315 7.396998 2.394849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.840291 0.000000 3 F 8.716018 5.416131 0.000000 4 O 4.665357 4.226268 4.799628 0.000000 5 N 5.478422 3.840158 5.504852 2.828325 0.000000 6 N 6.009868 5.142851 6.073678 3.061218 1.348177 7 N 7.665320 5.256685 5.403106 4.440345 2.188829 8 N 2.555429 5.211059 7.458642 2.797136 4.375007 9 N 9.344270 12.632565 13.277393 9.053832 10.158433 10 C 7.283180 5.789093 5.971014 4.016150 2.081991 11 C 6.607280 3.952844 5.073995 3.766807 1.345019 12 C 4.094901 2.989119 5.801288 2.416784 1.449729 13 C 4.031150 2.863211 4.882719 1.405630 2.479272 14 C 2.841565 2.976607 5.883921 2.440507 3.839289 15 C 3.707538 3.825807 5.626832 2.930186 5.027663 16 C 1.734330 4.175096 7.185528 2.957832 4.274237 17 C 1.717014 6.259910 9.558391 5.018538 5.954968 18 C 2.539710 6.283301 8.833018 4.118956 5.356575 19 C 8.189088 11.519951 12.375183 8.025854 9.165288 20 C 3.984646 7.573334 9.555992 4.800148 6.061028 21 C 4.696891 8.643245 10.902889 6.120360 7.055096 22 C 6.071941 9.873749 11.716992 7.008126 7.960558 23 C 6.755607 10.151829 11.317700 6.806089 7.994110 24 C 6.293503 9.265890 10.028831 5.652238 7.133676 25 C 4.977498 7.945472 9.074678 4.514659 6.113807 26 C 5.247817 2.369318 3.620400 2.355543 2.961329 27 C 6.421766 3.621075 2.346318 2.649915 3.584383 28 C 7.579709 4.072122 1.344018 4.035525 4.582080 29 C 7.807380 3.615545 2.349530 4.946538 5.052938 30 C 6.876484 2.344374 3.607630 4.794780 4.629407 31 C 5.557889 1.353465 4.062858 3.679018 3.619022 32 H 8.088100 6.863111 6.592695 4.737668 3.123310 33 H 6.754918 3.333837 4.884016 4.255632 2.134270 34 H 4.171419 4.768475 5.749549 0.974585 3.202876 35 H 2.835767 2.247501 6.205092 3.358301 4.120199 36 H 2.452875 7.165262 10.636546 6.082965 6.885050 37 H 4.417895 8.635722 11.409710 6.617691 7.308227 38 H 6.771457 10.728394 12.759774 8.029721 8.811805 39 H 7.120574 9.722965 9.891456 5.839850 7.457853 40 H 4.918394 7.342282 8.075537 3.662244 5.610622 41 H 6.585544 4.511833 2.585693 2.262592 3.714524 42 H 8.839366 4.506045 2.589171 5.989466 6.015244 43 H 7.300221 2.556628 4.508578 5.760966 5.360054 44 H 4.121754 2.296177 6.135134 3.359620 2.078570 45 H 3.556710 3.837043 6.739339 2.707546 2.048134 46 H 4.192897 4.667028 5.543310 2.584018 5.136734 47 H 3.455656 4.396621 6.597362 3.919905 5.940774 48 H 4.604795 3.520411 4.886959 3.311347 5.219436 6 7 8 9 10 6 N 0.000000 7 N 2.259074 0.000000 8 N 4.469595 6.432308 0.000000 9 N 9.197597 11.310756 7.628989 0.000000 10 C 1.319580 1.359428 5.757655 10.002079 0.000000 11 C 2.201646 1.320714 5.652295 11.350947 2.088707 12 C 2.435472 3.602417 3.340212 9.990512 3.474749 13 C 3.280674 4.362780 2.966487 10.011216 4.254995 14 C 4.614054 5.855501 2.478712 10.050848 5.710489 15 C 5.709228 6.852407 3.173733 10.366577 6.722266 16 C 4.749043 6.428789 1.301591 8.886045 6.007985 17 C 6.113491 8.090100 2.307805 7.753547 7.430926 18 C 5.303014 7.402586 1.381222 6.860307 6.610760 19 C 8.273158 10.438734 6.488853 1.157879 9.160264 20 C 5.682191 7.908179 2.466631 5.386191 6.916174 21 C 6.604928 8.849422 3.730948 4.831812 7.803635 22 C 7.320051 9.574036 4.876702 3.509346 8.416982 23 C 7.219897 9.442099 5.083089 2.596192 8.223029 24 C 6.385156 8.564555 4.251985 3.507698 7.382877 25 C 5.559164 7.754362 2.870765 4.831640 6.684014 26 C 3.967168 4.254895 4.432297 11.367683 4.564110 27 C 4.307929 4.305247 5.215831 11.582193 4.635156 28 C 5.371924 4.834394 6.564546 12.911043 5.448712 29 C 6.065826 5.295388 7.222851 13.973755 6.129685 30 C 5.828931 5.250257 6.682331 13.804221 6.075103 31 C 4.846977 4.747760 5.346089 12.563477 5.340250 32 H 2.099620 2.151852 6.390161 9.734794 1.080735 33 H 3.230026 2.150663 6.126577 12.281638 3.149808 34 H 3.206449 4.968729 1.977628 8.177694 4.329076 35 H 5.105723 6.099172 3.320192 10.942214 6.140060 36 H 6.995082 8.994900 3.350585 7.706449 8.302220 37 H 6.983793 9.177421 4.067167 5.638504 8.207844 38 H 8.157788 10.394735 5.835680 3.489265 9.227339 39 H 6.628623 8.702308 4.895028 3.486314 7.503866 40 H 5.129817 7.218781 2.523267 5.647028 6.224914 41 H 4.106180 4.385652 4.984983 10.807279 4.442754 42 H 7.002283 6.001972 8.298129 14.984257 6.937425 43 H 6.626505 5.929408 7.429732 14.695951 6.849563 44 H 3.264344 3.970378 4.028811 10.891399 4.128543 45 H 2.522056 4.196774 2.724057 9.120982 3.756620 46 H 5.584525 6.870490 2.981286 9.634504 6.584546 47 H 6.623739 7.852968 3.474614 10.550278 7.699201 48 H 6.031055 6.830813 4.177719 11.325644 6.893755 11 12 13 14 15 11 C 0.000000 12 C 2.525272 0.000000 13 C 3.339296 1.549942 0.000000 14 C 4.754042 2.546427 1.559508 0.000000 15 C 5.826608 3.913752 2.551290 1.534705 0.000000 16 C 5.437057 2.959535 2.519839 1.506810 2.482509 17 C 7.231709 4.776880 4.816386 3.913964 4.670760 18 C 6.681822 4.357266 4.269676 3.670612 4.347324 19 C 10.392991 8.919441 8.932660 8.924966 9.270826 20 C 7.400736 5.328822 5.285653 4.937854 5.483883 21 C 8.393357 6.364134 6.523783 6.143538 6.771102 22 C 9.274643 7.440240 7.592379 7.343613 7.888753 23 C 9.267313 7.624745 7.624709 7.539076 7.932560 24 C 8.379795 6.789329 6.602502 6.602964 6.876586 25 C 7.399845 5.594573 5.346163 5.239964 5.564109 26 C 3.204314 2.505913 1.523894 2.531135 3.005755 27 C 3.589689 3.567204 2.536735 3.624612 3.677255 28 C 4.217853 4.697152 3.806661 4.769634 4.684751 29 C 4.519725 5.053523 4.348047 5.121784 5.136338 30 C 4.214201 4.367552 3.843052 4.414285 4.676856 31 C 3.558983 3.090395 2.553828 3.111755 3.640389 32 H 3.132288 4.460703 5.180260 6.616997 7.568182 33 H 1.081518 2.856783 3.538001 4.810183 5.839285 34 H 4.343003 2.641350 1.930891 2.512914 3.081124 35 H 4.874832 2.759395 2.164658 1.093146 2.160146 36 H 8.159418 5.736986 5.875555 4.949722 5.669520 37 H 8.635591 6.516049 6.808407 6.302998 7.043797 38 H 10.115968 8.301505 8.553167 8.274522 8.868344 39 H 8.628228 7.250264 6.950127 7.084047 7.222672 40 H 6.842292 5.111263 4.632441 4.616796 4.790386 41 H 3.902042 3.818878 2.739554 3.876503 3.823236 42 H 5.343321 6.098498 5.430951 6.173581 6.105318 43 H 4.868362 5.044480 4.688167 5.084611 5.392873 44 H 2.734854 1.091265 2.188331 2.809751 4.232745 45 H 3.311756 1.091440 2.178887 2.764609 4.189740 46 H 6.000474 4.198633 2.769478 2.164806 1.092013 47 H 6.785201 4.709947 3.502383 2.170009 1.092104 48 H 5.787770 4.239313 2.813248 2.173280 1.092255 16 17 18 19 20 16 C 0.000000 17 C 2.430155 0.000000 18 C 2.224594 1.366935 0.000000 19 C 7.737833 6.608882 5.702448 0.000000 20 C 3.595891 2.535329 1.474214 4.228317 0.000000 21 C 4.715304 3.024823 2.501709 3.721386 1.400889 22 C 5.972803 4.402655 3.774117 2.455065 2.421100 23 C 6.315960 5.195666 4.264141 1.438316 2.790001 24 C 5.540893 4.938713 3.765140 2.455211 2.421074 25 C 4.156756 3.758131 2.487247 3.722476 1.400281 26 C 3.861932 6.240867 5.759829 10.316350 6.776585 27 C 4.887448 7.255613 6.586458 10.594941 7.417634 28 C 6.137500 8.540568 7.936470 11.942450 8.799086 29 C 6.575874 8.978100 8.561789 12.965616 9.573472 30 C 5.855656 8.184198 7.948040 12.746428 9.091501 31 C 4.507827 6.819457 6.586737 11.486179 7.750831 32 H 6.803407 8.056717 7.144943 8.986838 7.243230 33 H 5.690765 7.608646 7.200692 11.292185 8.071861 34 H 2.491608 4.249399 3.230966 7.124650 3.829432 35 H 2.120751 4.259032 4.328029 9.802615 5.702473 36 H 3.488793 1.079853 2.209679 6.601119 2.936261 37 H 4.816585 2.736018 2.724146 4.588788 2.160540 38 H 6.861281 5.069103 4.649348 2.673274 3.405627 39 H 6.186708 5.878772 4.636523 2.673534 3.405708 40 H 3.778075 4.026372 2.685859 4.597909 2.150552 41 H 4.925598 7.182859 6.338448 9.863778 6.984717 42 H 7.640967 10.044570 9.639879 13.990971 10.646999 43 H 6.489527 8.725369 8.632098 13.620078 9.849403 44 H 3.347163 5.086714 4.944517 9.803557 6.059140 45 H 2.574645 3.940544 3.507840 8.038063 4.423410 46 H 2.756972 4.785320 4.179821 8.575655 5.081275 47 H 2.692947 4.481757 4.397429 9.445585 5.589974 48 H 3.437022 5.705151 5.402157 10.246090 6.529307 21 22 23 24 25 21 C 0.000000 22 C 1.385983 0.000000 23 C 2.407060 1.399819 0.000000 24 C 2.791195 2.428680 1.398979 0.000000 25 C 2.416866 2.791708 2.407478 1.387040 0.000000 26 C 8.038076 9.085477 9.045815 7.951459 6.737162 27 C 8.740039 9.657481 9.421486 8.213310 7.121228 28 C 10.121836 11.043343 10.789924 9.563677 8.492083 29 C 10.854930 11.875257 11.750673 10.583142 9.431751 30 C 10.304551 11.421957 11.458670 10.387591 9.150898 31 C 8.941373 10.079821 10.172055 9.149819 7.883874 32 H 8.049598 8.497194 8.192452 7.395949 6.886473 33 H 9.086253 10.055796 10.113435 9.215197 8.152762 34 H 5.156214 6.041639 5.870698 4.752133 3.569333 35 H 6.795216 8.067052 8.393499 7.546097 6.170367 36 H 2.926016 4.245996 5.260687 5.278477 4.282102 37 H 1.084702 2.136033 3.386971 3.875678 3.403380 38 H 2.149517 1.083995 2.156459 3.409116 3.875659 39 H 3.875272 3.409231 2.155576 1.084104 2.150592 40 H 3.397352 3.875513 3.392245 2.145431 1.083841 41 H 8.328793 9.131807 8.762020 7.498319 6.507165 42 H 11.934284 12.945087 12.794499 11.607688 10.476481 43 H 11.011957 12.181274 12.303817 11.282179 10.013671 44 H 7.007413 8.164242 8.478721 7.719377 6.487356 45 H 5.361526 6.448658 6.728469 6.012548 4.832382 46 H 6.435985 7.425552 7.300133 6.148033 4.914311 47 H 6.785509 7.943614 8.092254 7.131329 5.816667 48 H 7.831502 8.935865 8.930624 7.823106 6.538950 26 27 28 29 30 26 C 0.000000 27 C 1.394303 0.000000 28 C 2.403491 1.386317 0.000000 29 C 2.824516 2.432467 1.385386 0.000000 30 C 2.444301 2.791677 2.382056 1.391372 0.000000 31 C 1.394890 2.381605 2.718863 2.393431 1.384766 32 H 5.531643 5.458753 6.240152 7.012595 7.069519 33 H 3.044749 3.536836 3.904457 3.883048 3.430200 34 H 3.200054 3.617168 5.003030 5.884495 5.639277 35 H 2.743920 4.024310 4.972143 5.023997 4.067336 36 H 7.293033 8.330228 9.608723 10.013253 9.173345 37 H 8.327590 9.168265 10.531929 11.148837 10.474740 38 H 10.059919 10.677096 12.063090 12.863385 12.363285 39 H 8.186762 8.266275 9.568726 10.682783 10.627593 40 H 5.926401 6.194185 7.545902 8.538075 8.350712 41 H 2.150874 1.082268 2.146808 3.405865 3.873784 42 H 3.907480 3.405950 2.145299 1.083260 2.165924 43 H 3.410149 3.874654 3.380617 2.166465 1.083599 44 H 2.744424 3.987539 4.914218 4.966458 4.032876 45 H 3.457009 4.470439 5.687352 6.113152 5.417084 46 H 3.344634 3.693001 4.797872 5.512411 5.284736 47 H 4.007780 4.733659 5.659017 5.990713 5.434029 48 H 2.668117 3.182856 3.941983 4.280565 3.906994 31 32 33 34 35 31 C 0.000000 32 H 6.375994 0.000000 33 H 2.973171 4.164930 0.000000 34 H 4.434692 4.957427 4.921051 0.000000 35 H 2.797255 7.122349 4.719154 3.516875 0.000000 36 H 7.812802 8.884200 8.538043 5.290397 5.202072 37 H 9.093151 8.524852 9.257148 5.686890 6.800856 38 H 11.007594 9.270209 10.897936 7.066526 8.935270 39 H 9.462408 7.419521 9.495662 5.030783 8.089949 40 H 7.139880 6.485268 7.562688 2.774874 5.630867 41 H 3.371936 5.118159 4.125022 3.186262 4.518675 42 H 3.388363 7.770846 4.644948 6.937505 6.030869 43 H 2.134517 7.863972 3.944131 6.557055 4.535003 44 H 2.797896 5.164991 2.692836 3.628342 2.576776 45 H 4.098837 4.605097 3.798282 2.522712 3.090626 46 H 4.283839 7.319825 6.175859 2.635519 3.063035 47 H 4.440274 8.545259 6.759072 3.902312 2.515894 48 H 3.107495 7.777640 5.646243 3.735602 2.483508 36 37 38 39 40 36 H 0.000000 37 H 2.307984 0.000000 38 H 4.710479 2.464553 0.000000 39 H 6.292468 4.959721 4.301646 0.000000 40 H 4.751637 4.297767 4.959481 2.479361 0.000000 41 H 8.259929 8.869771 10.174606 7.446303 5.531873 42 H 11.075135 12.231879 13.937519 11.668415 9.563576 43 H 9.662929 11.096319 13.089198 11.576565 9.258154 44 H 5.977086 7.011336 8.968080 8.244464 6.057715 45 H 4.850023 5.476813 7.271920 6.580860 4.521163 46 H 5.795863 6.866953 8.451449 6.379722 4.033294 47 H 5.371747 6.967348 8.874678 7.552810 5.155833 48 H 6.701529 8.106567 9.926048 8.092525 5.699468 41 42 43 44 45 41 H 0.000000 42 H 4.286937 0.000000 43 H 4.956880 2.528856 0.000000 44 H 4.481938 5.963683 4.505139 0.000000 45 H 4.551660 7.168488 6.066394 1.778432 0.000000 46 H 3.524285 6.475177 6.120739 4.754564 4.380252 47 H 4.900487 6.911186 6.017392 4.914205 4.848553 48 H 3.526140 5.182948 4.615968 4.439199 4.752545 46 47 48 46 H 0.000000 47 H 1.776540 0.000000 48 H 1.776124 1.772755 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356915 0.0723926 0.0650291 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.9547249982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.009960 0.002051 -0.001844 Rot= 1.000000 -0.000042 -0.000103 0.000220 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39879948. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2377 2205. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2786 2666. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278285 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000072238 0.000145330 0.000135650 2 9 0.000020819 0.000034006 0.000000669 3 9 -0.000043364 0.000016913 0.000039797 4 8 -0.000015768 0.000024668 0.000068718 5 7 0.000040785 -0.000062159 0.000038625 6 7 0.000001735 0.000013443 -0.000099808 7 7 -0.000050485 -0.000027505 -0.000012715 8 7 0.000172395 0.000001074 -0.000064553 9 7 0.000046576 0.000062552 0.000162400 10 6 0.000088590 0.000025150 0.000127679 11 6 0.000034270 0.000099606 -0.000086651 12 6 -0.000064322 0.000188798 0.000051967 13 6 0.000136013 -0.000140235 0.000085779 14 6 -0.000123031 -0.000060906 0.000002390 15 6 0.000011535 0.000005816 -0.000047633 16 6 -0.000116645 -0.000088173 -0.000028233 17 6 -0.000072304 -0.000116192 0.000008711 18 6 -0.000038797 0.000130014 -0.000031041 19 6 -0.000074176 -0.000123822 -0.000340115 20 6 -0.000065053 0.000035483 -0.000013715 21 6 -0.000050845 0.000001589 0.000170663 22 6 -0.000148129 0.000073950 0.000054608 23 6 0.000049391 0.000055355 0.000120968 24 6 0.000066075 -0.000003209 -0.000112207 25 6 0.000154823 -0.000070944 -0.000044270 26 6 -0.000001051 0.000011540 -0.000011254 27 6 -0.000033956 0.000015856 0.000014634 28 6 0.000140701 -0.000049714 -0.000121149 29 6 -0.000088772 0.000049825 0.000077184 30 6 -0.000008894 0.000023019 -0.000021312 31 6 -0.000003251 -0.000078793 -0.000070419 32 1 0.000003657 -0.000006338 0.000012740 33 1 -0.000019844 -0.000021200 0.000010871 34 1 -0.000051772 0.000024185 -0.000088598 35 1 0.000032254 -0.000102409 0.000002015 36 1 -0.000023876 -0.000028599 0.000011940 37 1 0.000012036 -0.000022593 0.000014963 38 1 -0.000036948 0.000013058 0.000010435 39 1 0.000023169 -0.000001059 -0.000038046 40 1 0.000023886 -0.000014492 0.000010355 41 1 -0.000006329 -0.000011549 0.000009976 42 1 0.000008344 0.000002078 -0.000016618 43 1 0.000001686 0.000000745 0.000000010 44 1 -0.000014420 -0.000052155 0.000072986 45 1 -0.000039322 -0.000009661 -0.000039861 46 1 0.000004953 -0.000003667 0.000010710 47 1 0.000043585 0.000036018 -0.000004775 48 1 0.000001837 0.000005304 -0.000034470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340115 RMS 0.000071825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000240731 RMS 0.000047304 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.63D-05 DEPred=-1.80D-05 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-02 DXNew= 7.1352D-01 9.9223D-02 Trust test= 9.04D-01 RLast= 3.31D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00260 0.00297 0.00455 0.00733 0.00884 Eigenvalues --- 0.01099 0.01105 0.01249 0.01487 0.01546 Eigenvalues --- 0.01635 0.01711 0.01793 0.01845 0.01926 Eigenvalues --- 0.02096 0.02104 0.02151 0.02157 0.02185 Eigenvalues --- 0.02186 0.02195 0.02207 0.02209 0.02212 Eigenvalues --- 0.02216 0.02233 0.02242 0.02251 0.02257 Eigenvalues --- 0.02265 0.02269 0.02360 0.02444 0.02462 Eigenvalues --- 0.02530 0.02764 0.03246 0.04441 0.04671 Eigenvalues --- 0.04965 0.05399 0.05462 0.05594 0.05658 Eigenvalues --- 0.05861 0.07008 0.07893 0.09390 0.12678 Eigenvalues --- 0.15668 0.15950 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16014 0.16061 0.16299 0.17568 Eigenvalues --- 0.18496 0.19194 0.20526 0.22005 0.22046 Eigenvalues --- 0.22391 0.22875 0.23391 0.23544 0.23724 Eigenvalues --- 0.24134 0.24169 0.24562 0.24891 0.24993 Eigenvalues --- 0.24997 0.24999 0.25050 0.25167 0.25709 Eigenvalues --- 0.26823 0.28346 0.29022 0.29348 0.30224 Eigenvalues --- 0.30723 0.32299 0.33246 0.34498 0.34536 Eigenvalues --- 0.34568 0.34645 0.34756 0.34970 0.35260 Eigenvalues --- 0.35379 0.35493 0.35497 0.35530 0.35549 Eigenvalues --- 0.35604 0.35713 0.35781 0.36043 0.36182 Eigenvalues --- 0.38156 0.38985 0.39877 0.41900 0.42548 Eigenvalues --- 0.43135 0.43222 0.44237 0.45769 0.46690 Eigenvalues --- 0.46728 0.46772 0.46882 0.47047 0.47341 Eigenvalues --- 0.47778 0.48091 0.48385 0.50024 0.52492 Eigenvalues --- 0.52845 0.53721 0.54173 0.56295 0.59914 Eigenvalues --- 0.64281 0.64938 1.29621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-8.09111118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12979 -0.02091 0.16999 -0.12143 -0.07189 RFO-DIIS coefs: -0.08601 0.00046 Iteration 1 RMS(Cart)= 0.00460397 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27741 0.00005 -0.00039 0.00029 -0.00010 3.27731 R2 3.24469 -0.00004 0.00023 -0.00020 0.00003 3.24471 R3 2.55768 -0.00001 0.00023 -0.00008 0.00016 2.55783 R4 2.53983 -0.00006 -0.00029 -0.00005 -0.00034 2.53948 R5 2.65626 -0.00009 -0.00025 -0.00024 -0.00049 2.65577 R6 1.84170 -0.00008 0.00014 -0.00022 -0.00008 1.84162 R7 2.54769 0.00001 -0.00041 0.00041 0.00001 2.54769 R8 2.54172 0.00007 0.00032 -0.00015 0.00018 2.54189 R9 2.73959 0.00010 -0.00055 0.00042 -0.00013 2.73946 R10 2.49364 -0.00000 0.00003 0.00002 0.00004 2.49369 R11 2.56895 0.00006 -0.00016 0.00011 -0.00005 2.56890 R12 2.49579 0.00002 -0.00061 0.00052 -0.00009 2.49570 R13 2.45965 0.00003 -0.00000 0.00004 0.00004 2.45969 R14 2.61013 0.00004 -0.00022 0.00020 -0.00001 2.61012 R15 2.18807 0.00011 -0.00014 0.00012 -0.00002 2.18805 R16 2.04229 0.00001 -0.00014 0.00017 0.00003 2.04232 R17 2.04377 -0.00000 0.00000 0.00001 0.00001 2.04378 R18 2.92897 0.00015 -0.00048 0.00073 0.00025 2.92921 R19 2.06219 -0.00004 0.00028 -0.00024 0.00004 2.06223 R20 2.06252 -0.00003 0.00017 -0.00014 0.00004 2.06256 R21 2.94704 0.00007 -0.00007 0.00030 0.00023 2.94727 R22 2.87974 0.00010 -0.00029 0.00053 0.00024 2.87998 R23 2.90017 0.00001 0.00006 -0.00003 0.00004 2.90021 R24 2.84746 0.00002 -0.00021 0.00031 0.00010 2.84756 R25 2.06575 -0.00008 0.00015 -0.00023 -0.00009 2.06566 R26 2.06361 0.00001 0.00000 0.00002 0.00002 2.06363 R27 2.06378 -0.00006 0.00015 -0.00022 -0.00007 2.06370 R28 2.06406 0.00003 -0.00008 0.00015 0.00006 2.06413 R29 2.58313 0.00003 -0.00001 0.00002 0.00002 2.58315 R30 2.04063 0.00003 -0.00011 0.00013 0.00003 2.04065 R31 2.78586 -0.00001 0.00002 -0.00008 -0.00006 2.78580 R32 2.71802 -0.00011 0.00029 -0.00037 -0.00008 2.71794 R33 2.64730 0.00014 -0.00034 0.00044 0.00009 2.64739 R34 2.64615 0.00018 -0.00044 0.00057 0.00013 2.64628 R35 2.61913 -0.00008 0.00010 -0.00025 -0.00016 2.61897 R36 2.04979 -0.00001 0.00006 -0.00004 0.00002 2.04981 R37 2.64527 0.00019 -0.00038 0.00058 0.00020 2.64547 R38 2.04845 0.00002 -0.00002 0.00007 0.00005 2.04850 R39 2.64369 0.00009 -0.00025 0.00031 0.00006 2.64374 R40 2.62113 -0.00009 0.00015 -0.00029 -0.00014 2.62099 R41 2.04866 0.00003 -0.00006 0.00013 0.00007 2.04873 R42 2.04816 -0.00001 0.00002 -0.00002 0.00000 2.04816 R43 2.63485 0.00001 -0.00019 0.00013 -0.00006 2.63479 R44 2.63596 0.00002 0.00006 -0.00000 0.00005 2.63601 R45 2.61976 0.00006 -0.00002 0.00019 0.00016 2.61992 R46 2.04519 0.00001 0.00001 -0.00002 -0.00001 2.04518 R47 2.61800 0.00006 -0.00013 0.00017 0.00005 2.61805 R48 2.62931 -0.00004 0.00013 -0.00012 0.00001 2.62932 R49 2.04706 0.00002 -0.00006 0.00007 0.00001 2.04708 R50 2.61683 -0.00001 -0.00009 0.00000 -0.00009 2.61674 R51 2.04770 -0.00000 0.00002 -0.00001 0.00002 2.04772 A1 1.56234 0.00004 -0.00016 0.00034 0.00018 1.56252 A2 1.86815 -0.00009 0.00109 -0.00135 -0.00026 1.86789 A3 1.91406 -0.00003 0.00050 -0.00081 -0.00031 1.91375 A4 2.11154 -0.00001 -0.00001 0.00047 0.00046 2.11200 A5 2.25543 0.00005 -0.00040 0.00036 -0.00004 2.25539 A6 1.79061 0.00008 -0.00116 0.00170 0.00054 1.79114 A7 1.78702 0.00005 -0.00083 0.00129 0.00046 1.78748 A8 1.95476 -0.00008 0.00033 -0.00033 -0.00000 1.95476 A9 2.00646 -0.00007 0.00129 -0.00188 -0.00059 2.00587 A10 2.12421 0.00002 -0.00069 0.00092 0.00024 2.12445 A11 2.15248 0.00005 -0.00060 0.00096 0.00036 2.15284 A12 1.92661 -0.00002 0.00020 -0.00029 -0.00009 1.92651 A13 2.14341 -0.00002 0.00033 -0.00035 -0.00003 2.14338 A14 2.21313 0.00004 -0.00052 0.00064 0.00012 2.21326 A15 1.94502 -0.00001 0.00040 -0.00021 0.00018 1.94520 A16 1.90166 0.00004 -0.00038 0.00072 0.00034 1.90200 A17 1.85980 0.00001 -0.00025 0.00033 0.00008 1.85988 A18 1.93204 0.00002 -0.00025 0.00021 -0.00004 1.93201 A19 1.91886 -0.00003 -0.00008 -0.00029 -0.00037 1.91849 A20 1.90471 -0.00003 0.00058 -0.00077 -0.00020 1.90451 A21 1.91314 -0.00001 -0.00012 0.00012 0.00000 1.91314 A22 1.93172 -0.00003 0.00066 -0.00045 0.00021 1.93192 A23 1.86701 0.00001 -0.00039 0.00027 -0.00011 1.86690 A24 1.91909 0.00002 0.00011 0.00005 0.00016 1.91925 A25 1.90624 0.00001 -0.00008 0.00022 0.00013 1.90637 A26 1.92584 -0.00001 -0.00020 -0.00020 -0.00040 1.92545 A27 1.93872 -0.00005 0.00019 -0.00056 -0.00037 1.93835 A28 1.92885 -0.00010 0.00043 -0.00029 0.00015 1.92900 A29 1.88653 0.00007 -0.00035 0.00022 -0.00013 1.88640 A30 1.90957 0.00013 -0.00065 0.00086 0.00021 1.90979 A31 1.90984 -0.00004 0.00033 -0.00035 -0.00002 1.90982 A32 1.88947 -0.00001 0.00005 0.00011 0.00017 1.88964 A33 1.91738 -0.00001 -0.00021 -0.00011 -0.00033 1.91705 A34 1.92445 -0.00001 0.00032 -0.00018 0.00014 1.92459 A35 1.92881 0.00001 0.00003 0.00013 0.00016 1.92897 A36 1.89991 0.00001 -0.00005 0.00004 -0.00001 1.89990 A37 1.89907 0.00000 -0.00023 0.00013 -0.00010 1.89896 A38 1.89366 0.00000 0.00015 -0.00001 0.00014 1.89380 A39 1.98770 0.00001 0.00001 -0.00012 -0.00011 1.98759 A40 2.13528 0.00012 0.00044 0.00033 0.00077 2.13605 A41 2.15990 -0.00013 -0.00046 -0.00014 -0.00061 2.15929 A42 1.92622 -0.00006 0.00025 -0.00048 -0.00024 1.92598 A43 2.10949 0.00002 -0.00012 0.00023 0.00011 2.10960 A44 2.24722 0.00003 -0.00012 0.00027 0.00015 2.24737 A45 1.99368 0.00009 -0.00043 0.00058 0.00015 1.99383 A46 2.08506 -0.00005 0.00018 -0.00030 -0.00012 2.08494 A47 2.20438 -0.00004 0.00025 -0.00030 -0.00005 2.20433 A48 2.11056 -0.00001 0.00011 -0.00015 -0.00004 2.11052 A49 2.09104 -0.00005 0.00016 -0.00024 -0.00008 2.09096 A50 2.08159 0.00006 -0.00027 0.00039 0.00011 2.08170 A51 2.10534 -0.00005 0.00019 -0.00028 -0.00009 2.10525 A52 2.09794 0.00005 -0.00030 0.00038 0.00007 2.09801 A53 2.07976 0.00000 0.00011 -0.00009 0.00002 2.07977 A54 2.08649 -0.00003 0.00024 -0.00023 0.00001 2.08650 A55 2.10288 -0.00002 0.00025 -0.00026 -0.00001 2.10287 A56 2.09378 0.00006 -0.00049 0.00049 -0.00000 2.09377 A57 2.09030 0.00001 0.00022 -0.00011 0.00011 2.09042 A58 2.09153 -0.00010 0.00034 -0.00047 -0.00013 2.09140 A59 2.10135 0.00009 -0.00056 0.00058 0.00002 2.10137 A60 2.08682 -0.00006 0.00041 -0.00041 0.00001 2.08683 A61 2.09342 0.00006 -0.00050 0.00050 -0.00000 2.09342 A62 2.10294 0.00000 0.00009 -0.00009 -0.00000 2.10293 A63 2.10474 -0.00001 -0.00001 -0.00005 -0.00007 2.10467 A64 2.08366 0.00003 -0.00023 0.00032 0.00009 2.08375 A65 2.09476 -0.00003 0.00024 -0.00027 -0.00003 2.09473 A66 2.10637 0.00001 -0.00041 0.00036 -0.00005 2.10632 A67 2.12964 0.00003 0.00016 -0.00008 0.00007 2.12971 A68 2.04675 -0.00003 0.00022 -0.00024 -0.00002 2.04673 A69 2.08780 0.00003 -0.00009 0.00017 0.00008 2.08788 A70 2.09511 -0.00003 -0.00008 -0.00015 -0.00024 2.09487 A71 2.10027 0.00000 0.00017 -0.00001 0.00016 2.10043 A72 2.06786 0.00002 0.00008 0.00006 0.00014 2.06800 A73 2.07363 0.00003 -0.00011 0.00014 0.00004 2.07366 A74 2.14170 -0.00005 0.00003 -0.00020 -0.00017 2.14152 A75 2.06216 0.00003 -0.00002 0.00013 0.00011 2.06227 A76 2.09779 -0.00002 -0.00007 -0.00011 -0.00018 2.09762 A77 2.12323 -0.00001 0.00009 -0.00002 0.00007 2.12330 A78 2.07897 -0.00001 0.00007 -0.00010 -0.00003 2.07894 A79 2.12367 0.00000 0.00009 0.00002 0.00010 2.12377 A80 2.08055 0.00001 -0.00016 0.00008 -0.00008 2.08047 A81 2.07861 -0.00001 0.00023 -0.00019 0.00004 2.07865 A82 2.05552 -0.00003 -0.00002 -0.00006 -0.00008 2.05544 A83 2.14900 0.00004 -0.00022 0.00025 0.00003 2.14903 A84 3.14422 -0.00024 0.00095 -0.01070 -0.00975 3.13447 A85 3.14443 -0.00016 -0.00054 -0.00561 -0.00614 3.13828 D1 0.00169 -0.00008 -0.00047 -0.00168 -0.00214 -0.00045 D2 3.11756 -0.00003 -0.00115 0.00122 0.00007 3.11763 D3 0.00547 0.00008 0.00043 0.00180 0.00222 0.00769 D4 -3.11369 0.00003 0.00031 0.00083 0.00114 -3.11255 D5 1.22830 0.00002 0.00383 -0.00014 0.00370 1.23199 D6 -0.89144 0.00002 0.00335 0.00001 0.00336 -0.88808 D7 -2.99011 0.00004 0.00345 0.00034 0.00379 -2.98631 D8 0.00595 0.00003 0.00017 0.00013 0.00030 0.00625 D9 3.08314 0.00004 0.00139 0.00051 0.00190 3.08505 D10 -0.00736 -0.00001 -0.00017 0.00005 -0.00012 -0.00748 D11 -3.14017 -0.00001 -0.00091 0.00027 -0.00064 -3.14081 D12 -3.07768 -0.00002 -0.00155 -0.00037 -0.00192 -3.07959 D13 0.07270 -0.00001 -0.00230 -0.00014 -0.00244 0.07027 D14 -1.57074 0.00002 0.00012 -0.00068 -0.00057 -1.57131 D15 2.57549 -0.00002 0.00042 -0.00131 -0.00088 2.57461 D16 0.52257 -0.00001 0.00008 -0.00095 -0.00087 0.52170 D17 1.49255 0.00003 0.00165 -0.00027 0.00138 1.49392 D18 -0.64441 -0.00001 0.00196 -0.00089 0.00106 -0.64334 D19 -2.69733 -0.00001 0.00161 -0.00054 0.00108 -2.69625 D20 -0.00282 -0.00003 -0.00013 -0.00027 -0.00039 -0.00321 D21 3.13158 -0.00000 0.00012 -0.00018 -0.00005 3.13153 D22 -0.00140 0.00002 0.00003 0.00029 0.00032 -0.00107 D23 -3.13566 -0.00001 -0.00022 0.00020 -0.00002 -3.13569 D24 0.00518 -0.00000 0.00008 -0.00019 -0.00011 0.00507 D25 3.13755 -0.00001 0.00087 -0.00043 0.00044 3.13799 D26 -0.00835 0.00005 0.00037 0.00106 0.00143 -0.00692 D27 -3.12380 -0.00000 0.00105 -0.00189 -0.00084 -3.12464 D28 0.01286 0.00001 -0.00003 0.00038 0.00035 0.01322 D29 -3.14096 -0.00001 -0.00010 -0.00041 -0.00051 -3.14147 D30 0.94743 -0.00001 -0.00356 0.00158 -0.00198 0.94545 D31 3.07475 -0.00004 -0.00275 0.00113 -0.00162 3.07313 D32 -1.09283 -0.00003 -0.00298 0.00106 -0.00192 -1.09476 D33 3.06681 0.00004 -0.00395 0.00250 -0.00144 3.06537 D34 -1.08906 0.00002 -0.00314 0.00206 -0.00108 -1.09014 D35 1.02654 0.00002 -0.00336 0.00198 -0.00138 1.02516 D36 -1.11063 -0.00000 -0.00344 0.00148 -0.00196 -1.11259 D37 1.01669 -0.00003 -0.00263 0.00104 -0.00159 1.01509 D38 3.13229 -0.00002 -0.00286 0.00096 -0.00190 3.13039 D39 -1.01253 -0.00003 0.00182 -0.00095 0.00086 -1.01167 D40 1.11043 0.00002 0.00142 -0.00044 0.00098 1.11141 D41 -3.10796 -0.00000 0.00152 -0.00033 0.00119 -3.10677 D42 -3.12876 -0.00002 0.00147 -0.00084 0.00062 -3.12814 D43 -1.00580 0.00004 0.00107 -0.00033 0.00074 -1.00506 D44 1.05900 0.00001 0.00117 -0.00022 0.00095 1.05994 D45 1.05062 -0.00004 0.00162 -0.00102 0.00060 1.05123 D46 -3.10960 0.00001 0.00122 -0.00050 0.00072 -3.10888 D47 -1.04481 -0.00001 0.00132 -0.00039 0.00093 -1.04388 D48 -0.02307 0.00000 0.00264 -0.00021 0.00243 -0.02063 D49 -3.13222 -0.00000 0.00372 -0.00149 0.00223 -3.12999 D50 2.04621 0.00001 0.00224 0.00020 0.00244 2.04866 D51 -1.06294 0.00000 0.00332 -0.00107 0.00224 -1.06070 D52 -2.12548 0.00003 0.00220 0.00028 0.00248 -2.12300 D53 1.04855 0.00003 0.00328 -0.00100 0.00228 1.05083 D54 1.01138 -0.00003 -0.00173 0.00094 -0.00079 1.01060 D55 3.10537 -0.00003 -0.00172 0.00081 -0.00092 3.10445 D56 -1.08431 -0.00003 -0.00132 0.00077 -0.00055 -1.08486 D57 -1.12280 0.00005 -0.00196 0.00108 -0.00087 -1.12367 D58 0.97119 0.00004 -0.00195 0.00095 -0.00100 0.97019 D59 3.06470 0.00004 -0.00155 0.00091 -0.00064 3.06406 D60 3.09291 -0.00000 -0.00183 0.00064 -0.00119 3.09172 D61 -1.09629 -0.00001 -0.00183 0.00051 -0.00132 -1.09761 D62 0.99722 -0.00001 -0.00143 0.00047 -0.00095 0.99627 D63 2.37477 -0.00003 -0.00267 -0.00499 -0.00767 2.36710 D64 -0.79511 0.00003 -0.00341 -0.00181 -0.00522 -0.80033 D65 -1.76834 -0.00008 -0.00258 -0.00531 -0.00789 -1.77623 D66 1.34497 -0.00002 -0.00333 -0.00212 -0.00545 1.33952 D67 0.31177 -0.00005 -0.00253 -0.00517 -0.00769 0.30408 D68 -2.85811 0.00001 -0.00327 -0.00198 -0.00525 -2.86336 D69 -0.01137 -0.00007 -0.00032 -0.00163 -0.00195 -0.01331 D70 -3.13975 -0.00005 -0.00024 -0.00077 -0.00101 -3.14076 D71 3.10553 -0.00002 -0.00019 -0.00057 -0.00076 3.10477 D72 -0.02285 0.00001 -0.00011 0.00029 0.00017 -0.02268 D73 2.85467 0.00002 0.00071 0.00102 0.00173 2.85640 D74 -0.28805 0.00002 0.00069 0.00094 0.00163 -0.28642 D75 -0.30076 -0.00000 0.00062 0.00013 0.00076 -0.30000 D76 2.83970 -0.00000 0.00061 0.00005 0.00066 2.84036 D77 3.12896 -0.00000 0.00005 -0.00019 -0.00013 3.12883 D78 -0.03148 0.00000 -0.00033 0.00026 -0.00007 -0.03155 D79 -0.01151 -0.00000 0.00007 -0.00010 -0.00003 -0.01154 D80 3.11123 0.00001 -0.00032 0.00034 0.00003 3.11126 D81 -3.13231 0.00000 0.00002 0.00006 0.00007 -3.13224 D82 0.00136 -0.00000 0.00015 -0.00007 0.00007 0.00144 D83 0.00817 -0.00000 -0.00000 -0.00003 -0.00003 0.00814 D84 -3.14134 -0.00000 0.00013 -0.00016 -0.00003 -3.14137 D85 0.00695 -0.00000 -0.00012 0.00009 -0.00002 0.00692 D86 3.13904 0.00001 -0.00021 0.00035 0.00014 3.13919 D87 -3.11599 -0.00001 0.00027 -0.00035 -0.00008 -3.11608 D88 0.01610 -0.00000 0.00018 -0.00009 0.00008 0.01619 D89 3.13850 0.00001 0.00004 0.00037 0.00041 3.13892 D90 0.00103 0.00000 0.00010 0.00004 0.00014 0.00116 D91 0.00636 0.00001 0.00013 0.00011 0.00025 0.00660 D92 -3.13112 -0.00000 0.00018 -0.00021 -0.00003 -3.13115 D93 3.14140 -0.00001 0.00003 -0.00050 -0.00047 3.14093 D94 0.00326 -0.00001 -0.00016 -0.00018 -0.00034 0.00292 D95 -0.00431 -0.00000 -0.00003 -0.00017 -0.00020 -0.00450 D96 3.14073 0.00000 -0.00021 0.00015 -0.00006 3.14067 D97 -0.00035 0.00000 -0.00002 0.00016 0.00014 -0.00021 D98 -3.13398 0.00000 -0.00015 0.00029 0.00014 -3.13384 D99 3.13777 -0.00000 0.00016 -0.00015 0.00001 3.13778 D100 0.00415 -0.00000 0.00003 -0.00003 0.00000 0.00415 D101 -3.11061 0.00000 0.00016 -0.00028 -0.00012 -3.11073 D102 0.02620 0.00001 -0.00003 -0.00020 -0.00023 0.02597 D103 0.00004 0.00001 -0.00086 0.00094 0.00008 0.00011 D104 3.13685 0.00001 -0.00106 0.00102 -0.00004 3.13681 D105 -0.02051 0.00002 0.00009 0.00079 0.00088 -0.01963 D106 3.10933 -0.00001 -0.00002 -0.00009 -0.00010 3.10922 D107 -3.13072 0.00002 0.00114 -0.00045 0.00068 -3.13004 D108 -0.00088 -0.00002 0.00104 -0.00133 -0.00030 -0.00118 D109 3.14044 -0.00000 0.00040 -0.00044 -0.00005 3.14040 D110 0.00085 0.00000 0.00015 0.00007 0.00022 0.00107 D111 0.00364 -0.00001 0.00059 -0.00052 0.00007 0.00372 D112 -3.13595 0.00000 0.00035 -0.00000 0.00034 -3.13561 D113 -3.14047 -0.00000 0.00020 -0.00024 -0.00004 -3.14051 D114 0.00036 0.00000 -0.00022 0.00027 0.00005 0.00041 D115 -0.00088 -0.00001 0.00045 -0.00076 -0.00031 -0.00119 D116 3.13995 -0.00001 0.00003 -0.00025 -0.00022 3.13973 D117 0.00004 0.00000 -0.00030 0.00039 0.00009 0.00013 D118 3.14049 -0.00000 -0.00041 0.00040 -0.00001 3.14048 D119 -3.14078 -0.00000 0.00013 -0.00013 0.00000 -3.14078 D120 -0.00033 -0.00001 0.00002 -0.00012 -0.00010 -0.00043 D121 3.13083 -0.00002 -0.00055 -0.00020 -0.00075 3.13008 D122 0.00085 0.00001 -0.00045 0.00067 0.00021 0.00106 D123 -0.00964 -0.00002 -0.00045 -0.00021 -0.00065 -0.01030 D124 -3.13963 0.00001 -0.00035 0.00066 0.00031 -3.13931 Item Value Threshold Converged? Maximum Force 0.000241 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.018679 0.000006 NO RMS Displacement 0.004604 0.000004 NO Predicted change in Energy=-3.948586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.969486 7.925920 6.657783 2 9 0 -2.009102 10.810752 2.894117 3 9 0 2.344045 9.526762 -0.061525 4 8 0 1.104924 8.406416 4.437824 5 7 0 1.140485 11.164570 5.059040 6 7 0 2.188407 10.890683 5.861807 7 7 0 2.712431 12.545654 4.416835 8 7 0 -0.483221 7.359824 6.491584 9 7 0 3.715323 4.249559 12.051909 10 6 0 3.103974 11.743172 5.441867 11 6 0 1.471636 12.147372 4.202439 12 6 0 -0.083019 10.391064 5.138070 13 6 0 -0.045613 9.171758 4.181715 14 6 0 -1.332719 8.310518 4.366285 15 6 0 -1.312837 7.084358 3.443510 16 6 0 -1.465074 7.858377 5.797608 17 6 0 -2.200311 7.235039 8.028637 18 6 0 -0.878080 7.007130 7.767299 19 6 0 2.942900 4.713964 11.325032 20 6 0 0.107255 6.424309 8.696092 21 6 0 -0.146229 6.368655 10.072783 22 6 0 0.778016 5.805717 10.938573 23 6 0 1.978874 5.296243 10.430475 24 6 0 2.248485 5.354331 9.058920 25 6 0 1.314671 5.916282 8.201084 26 6 0 0.059419 9.664979 2.743544 27 6 0 1.171513 9.351344 1.963242 28 6 0 1.261608 9.842138 0.669752 29 6 0 0.284178 10.644510 0.103897 30 6 0 -0.830113 10.963671 0.873583 31 6 0 -0.920128 10.472185 2.165009 32 1 0 4.084579 11.792152 5.893573 33 1 0 0.785495 12.534937 3.461697 34 1 0 0.973669 7.974206 5.301362 35 1 0 -2.196421 8.934721 4.122863 36 1 0 -2.758585 7.020464 8.927748 37 1 0 -1.064032 6.783057 10.475906 38 1 0 0.580583 5.765814 12.003717 39 1 0 3.181219 4.958310 8.673511 40 1 0 1.512842 5.958557 7.136353 41 1 0 1.960610 8.731798 2.369179 42 1 0 0.397172 11.007125 -0.910602 43 1 0 -1.628032 11.587583 0.488534 44 1 0 -0.928672 11.039616 4.903217 45 1 0 -0.169717 10.050652 6.171456 46 1 0 -0.424860 6.482051 3.646587 47 1 0 -2.200961 6.471074 3.610017 48 1 0 -1.296461 7.393636 2.396050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.838365 0.000000 3 F 8.714666 5.416118 0.000000 4 O 4.664752 4.226229 4.799452 0.000000 5 N 5.471444 3.838225 5.509189 2.827470 0.000000 6 N 6.002272 5.141269 6.080325 3.061575 1.348180 7 N 7.658196 5.255609 5.413421 4.440474 2.188798 8 N 2.555308 5.213347 7.458706 2.799195 4.377750 9 N 9.343387 12.636591 13.283995 9.059135 10.165991 10 C 7.275767 5.788262 5.981412 4.017243 2.082457 11 C 6.600980 3.951429 5.080362 3.766249 1.345112 12 C 4.088784 2.986847 5.802883 2.416688 1.449661 13 C 4.028903 2.863477 4.882784 1.405373 2.479481 14 C 2.842162 2.979252 5.882461 2.440578 3.839565 15 C 3.712716 3.830487 5.623468 2.929516 5.027609 16 C 1.734278 4.176451 7.184868 2.958758 4.273796 17 C 1.717028 6.259838 9.557923 5.019028 5.951524 18 C 2.539524 6.284477 8.832957 4.120159 5.356639 19 C 8.188784 11.522737 12.376402 8.027826 9.171787 20 C 3.984454 7.575140 9.556374 4.801764 6.063479 21 C 4.696603 8.644985 10.903178 6.121325 7.056490 22 C 6.071589 9.875812 11.717541 7.009297 7.963517 23 C 6.755344 10.154332 11.318688 6.807998 7.999530 24 C 6.293310 9.268461 10.029996 5.654864 7.140419 25 C 4.977392 7.947780 9.075565 4.517399 6.119421 26 C 5.245938 2.369440 3.620363 2.355344 2.962938 27 C 6.420157 3.621148 2.346335 2.649693 3.587857 28 C 7.578296 4.072291 1.343837 4.035370 4.585776 29 C 7.805798 3.615536 2.349420 4.946272 5.055409 30 C 6.874723 2.344346 3.607550 4.794552 4.630514 31 C 5.555930 1.353547 4.062771 3.678848 3.619522 32 H 8.080322 6.862421 6.604895 4.739278 3.123779 33 H 6.749659 3.332376 4.887871 4.254355 2.134345 34 H 4.170213 4.768411 5.748819 0.974542 3.203899 35 H 2.835689 2.250421 6.202858 3.358152 4.121116 36 H 2.452972 7.164685 10.636042 6.083337 6.880644 37 H 4.417573 8.637072 11.409661 6.618013 7.307530 38 H 6.771119 10.730455 12.760274 8.030594 8.814113 39 H 7.120466 9.725837 9.893051 5.843071 7.466369 40 H 4.918415 7.344688 8.076659 3.666124 5.617512 41 H 6.583875 4.511787 2.585984 2.262159 3.718378 42 H 8.837911 4.506063 2.588961 5.989178 6.017801 43 H 7.298419 2.556465 4.508542 5.760708 5.360331 44 H 4.115644 2.292637 6.135802 3.359441 2.078775 45 H 3.548198 3.834323 6.741180 2.708081 2.048148 46 H 4.198474 4.670512 5.539602 2.582533 5.135300 47 H 3.463537 4.402514 6.593522 3.919144 5.940861 48 H 4.609198 3.525991 4.882949 3.310773 5.220169 6 7 8 9 10 6 N 0.000000 7 N 2.258644 0.000000 8 N 4.472269 6.435030 0.000000 9 N 9.206159 11.319246 7.630120 0.000000 10 C 1.319602 1.359402 5.760522 10.011025 0.000000 11 C 2.201483 1.320668 5.655287 11.358862 2.089040 12 C 2.435732 3.602357 3.343738 9.997332 3.475257 13 C 3.281502 4.364088 2.968182 10.015619 4.256765 14 C 4.614344 5.856806 2.478379 10.052011 5.711763 15 C 5.709201 6.853897 3.170946 10.364507 6.723555 16 C 4.748360 6.428736 1.301612 8.886864 6.007860 17 C 6.108988 8.085962 2.307921 7.752066 7.426310 18 C 5.302474 7.402204 1.381215 6.860133 6.610180 19 C 8.280576 10.445653 6.488536 1.157868 9.167733 20 C 5.684440 7.910110 2.466516 5.386019 6.918135 21 C 6.605421 8.849689 3.731081 4.828984 7.803501 22 C 7.322543 9.576104 4.876646 3.505554 8.418861 23 C 7.225953 9.447536 5.082828 2.596121 8.228909 24 C 6.393461 8.572009 4.251522 3.511426 7.391361 25 C 5.565995 7.760338 2.870300 4.834246 6.690854 26 C 3.969699 4.258717 4.433509 11.372689 4.568277 27 C 4.313055 4.312559 5.216337 11.587940 4.642852 28 C 5.377344 4.842986 6.565062 12.917087 5.457226 29 C 6.069614 5.302094 7.223615 13.979382 6.136141 30 C 5.830880 5.254229 6.683561 13.809245 6.078970 31 C 4.848138 4.750314 5.347610 12.568184 5.342902 32 H 2.099791 2.152048 6.392805 9.744339 1.080752 33 H 3.229901 2.150694 6.129572 12.289146 3.150128 34 H 3.208664 4.970294 1.979046 8.182881 4.331633 35 H 5.106509 6.100990 3.320572 10.943913 6.141771 36 H 6.989372 8.989331 3.350722 7.703880 8.296079 37 H 6.981466 9.175050 4.067533 5.634237 8.204667 38 H 8.159194 10.395758 5.835765 3.482520 9.227902 39 H 6.639609 8.712454 4.894507 3.493017 7.515573 40 H 5.138747 7.226661 2.522606 5.651043 6.234159 41 H 4.112313 4.393590 4.984862 10.813174 4.451636 42 H 7.006254 6.009083 8.298810 14.990046 6.944235 43 H 6.627438 5.932037 7.431094 14.700669 6.852123 44 H 3.264546 3.970182 4.032643 10.898411 4.128846 45 H 2.522357 4.196487 2.727879 9.128304 3.756857 46 H 5.583224 6.870455 2.977902 9.631955 6.584458 47 H 6.623447 7.854483 3.470437 10.545287 7.700196 48 H 6.032008 6.833600 4.175632 11.324257 6.896324 11 12 13 14 15 11 C 0.000000 12 C 2.525267 0.000000 13 C 3.340172 1.550072 0.000000 14 C 4.755282 2.546778 1.559630 0.000000 15 C 5.827810 3.913859 2.551086 1.534724 0.000000 16 C 5.437307 2.959657 2.520109 1.506862 2.482752 17 C 7.228693 4.774809 4.815850 3.914357 4.672655 18 C 6.682176 4.358438 4.270249 3.670479 4.346278 19 C 10.399591 8.925478 8.934770 8.924140 9.265444 20 C 7.403235 5.332060 5.286912 4.937462 5.481053 21 C 8.394760 6.366723 6.524737 6.143509 6.769081 22 C 9.277564 7.443966 7.593664 7.343310 7.885592 23 C 9.272739 7.630082 7.626609 7.538362 7.927824 24 C 8.386555 6.795415 6.604753 6.601885 6.870869 25 C 7.405423 5.599935 5.348254 5.238963 5.559021 26 C 3.207025 2.506241 1.524019 2.530988 3.005435 27 C 3.594697 3.568529 2.536783 3.623412 3.674562 28 C 4.223516 4.698426 3.806852 4.768727 4.682612 29 C 4.524013 5.053906 4.348144 5.121506 5.135967 30 C 4.216690 4.367136 3.843193 4.414839 4.678313 31 C 3.560605 3.089729 2.554015 3.112660 3.642273 32 H 3.132664 4.461245 5.182220 6.618271 7.569559 33 H 1.081524 2.856700 3.538381 4.811531 5.840559 34 H 4.344067 2.642812 1.930460 2.511354 3.077589 35 H 4.876690 2.760081 2.164631 1.093099 2.160112 36 H 8.155275 5.734218 5.874786 4.950179 5.671960 37 H 8.634922 6.517100 6.808811 6.303396 7.043244 38 H 10.118211 8.304843 8.554314 8.274455 8.865706 39 H 8.636884 7.257370 6.952828 7.082735 7.215922 40 H 6.849158 5.117326 4.635010 4.615432 4.784242 41 H 3.907183 3.820516 2.739303 3.874523 3.818861 42 H 5.347693 6.098897 5.431052 6.173310 6.104959 43 H 4.869743 5.043502 4.688267 5.085599 5.395393 44 H 2.734903 1.091286 2.188436 2.810609 4.233484 45 H 3.311692 1.091459 2.178744 2.763925 4.188951 46 H 6.000127 4.197828 2.768522 2.164594 1.092025 47 H 6.786699 4.710302 3.502293 2.170101 1.092065 48 H 5.789940 4.239775 2.813350 2.173434 1.092288 16 17 18 19 20 16 C 0.000000 17 C 2.430353 0.000000 18 C 2.224606 1.366944 0.000000 19 C 7.737570 6.608681 5.702276 0.000000 20 C 3.595828 2.535279 1.474184 4.228178 0.000000 21 C 4.715480 3.024634 2.501701 3.721404 1.400939 22 C 5.972805 4.402400 3.773993 2.455198 2.421012 23 C 6.315756 5.195512 4.264015 1.438272 2.789906 24 C 5.540481 4.938657 3.765028 2.455106 2.421025 25 C 4.156371 3.758186 2.487223 3.722331 1.400349 26 C 3.862019 6.240448 5.760311 10.318379 6.777688 27 C 4.887013 7.255133 6.586596 10.596519 7.418317 28 C 6.137182 8.540201 7.936669 11.944032 8.799785 29 C 6.575770 8.977677 8.562074 12.967422 9.574299 30 C 5.855941 8.183821 7.948575 12.748617 9.092640 31 C 4.508295 6.819099 6.587414 11.488521 7.752151 32 H 6.803120 8.051436 7.143897 8.994716 7.244788 33 H 5.691375 7.606635 7.201551 11.298409 8.074569 34 H 2.491413 4.249534 3.231881 7.126826 3.831062 35 H 2.120885 4.259578 4.328458 9.802992 5.702939 36 H 3.488990 1.079867 2.209778 6.601048 2.936342 37 H 4.817014 2.735790 2.724213 4.588862 2.160637 38 H 6.861437 5.068852 4.649279 2.673488 3.405590 39 H 6.186214 5.878794 4.636463 2.673400 3.405718 40 H 3.777504 4.026547 2.685909 4.597729 2.150671 41 H 4.924662 7.182132 6.338166 9.864846 6.984930 42 H 7.640854 10.044179 9.640135 13.992689 10.647761 43 H 6.489976 8.724981 8.632694 13.622399 9.850615 44 H 3.347826 5.085285 4.946359 9.810334 6.063011 45 H 2.573671 3.937018 3.508778 8.045369 4.427286 46 H 2.757392 4.787649 4.178683 8.568924 5.077793 47 H 2.692896 4.484177 4.395494 9.437595 5.585535 48 H 3.437297 5.706850 5.401366 10.241071 6.526909 21 22 23 24 25 21 C 0.000000 22 C 1.385901 0.000000 23 C 2.407089 1.399924 0.000000 24 C 2.791313 2.428811 1.399009 0.000000 25 C 2.417049 2.791786 2.407446 1.386968 0.000000 26 C 8.039017 9.086737 9.047601 7.953470 6.738927 27 C 8.740568 9.658306 9.422829 8.214902 7.122557 28 C 10.122454 11.044240 10.791262 9.565170 8.493299 29 C 10.855730 11.876363 11.752198 10.584750 9.433053 30 C 10.305685 11.423423 11.460555 10.389524 9.152514 31 C 8.942637 10.081421 10.174110 9.151970 7.885733 32 H 8.048593 8.498399 8.198433 7.405147 6.893681 33 H 9.088322 10.059132 10.118632 9.221190 8.157721 34 H 5.157366 6.043076 5.872795 4.754802 3.572075 35 H 6.796288 8.067952 8.393902 7.545929 6.170141 36 H 2.925810 4.245772 5.260670 5.278632 4.282368 37 H 1.084712 2.135976 3.387028 3.875806 3.403578 38 H 2.149460 1.084022 2.156573 3.409258 3.875763 39 H 3.875428 3.409397 2.155633 1.084143 2.150557 40 H 3.397546 3.875592 3.392210 2.145350 1.083842 41 H 8.328789 9.132086 8.762869 7.499520 6.508109 42 H 11.935050 12.946144 12.795936 11.609169 10.477658 43 H 11.013209 12.182872 12.305809 11.284163 10.015318 44 H 7.011028 8.168966 8.484736 7.725715 6.492848 45 H 5.364514 6.453145 6.734990 6.020015 4.838989 46 H 6.433233 7.421415 7.294191 6.141000 4.908107 47 H 6.782312 7.938812 8.085165 7.122867 5.809076 48 H 7.829805 8.933065 8.926302 7.817880 6.534448 26 27 28 29 30 26 C 0.000000 27 C 1.394271 0.000000 28 C 2.403592 1.386403 0.000000 29 C 2.824488 2.432448 1.385410 0.000000 30 C 2.444303 2.791677 2.382158 1.391376 0.000000 31 C 1.394918 2.381587 2.718957 2.393373 1.384717 32 H 5.536196 5.467266 6.249802 7.020005 7.073957 33 H 3.046242 3.539723 3.908043 3.885853 3.431821 34 H 3.199531 3.616448 5.002389 5.883839 5.638772 35 H 2.743103 4.022501 4.970447 5.022832 4.067094 36 H 7.292392 8.329646 9.608241 10.012615 9.172647 37 H 8.328088 9.168380 10.532200 11.149308 10.475536 38 H 10.061109 10.677844 12.063953 12.864495 12.364775 39 H 8.189193 8.268335 9.570624 10.684755 10.629864 40 H 5.928471 6.195851 7.547333 8.539508 8.352417 41 H 2.150698 1.082264 2.146977 3.405935 3.873783 42 H 3.907456 3.405906 2.145218 1.083266 2.165972 43 H 3.410127 3.874659 3.380745 2.166537 1.083607 44 H 2.744110 3.988043 4.914621 4.965942 4.031554 45 H 3.457142 4.471800 5.688665 6.113424 5.416381 46 H 3.343806 3.689836 4.795404 5.511755 5.285707 47 H 4.007632 4.730898 5.656732 5.990522 5.436058 48 H 2.667988 3.179754 3.939415 4.280253 3.909033 31 32 33 34 35 31 C 0.000000 32 H 6.378997 0.000000 33 H 2.974138 4.165298 0.000000 34 H 4.434307 4.960362 4.921386 0.000000 35 H 2.797483 7.123994 4.721283 3.515810 0.000000 36 H 7.812102 8.877168 8.535082 5.290559 5.202627 37 H 9.094030 8.520387 9.257646 5.687439 6.802435 38 H 11.009188 9.269768 10.900877 7.067748 8.936531 39 H 9.464907 7.432732 9.503040 5.033914 8.089453 40 H 7.141879 6.495318 7.568414 2.778621 5.630036 41 H 3.371837 5.128193 4.127754 3.185231 4.516359 42 H 3.388337 7.778819 4.647795 6.936818 6.029706 43 H 2.134434 7.867034 3.944907 6.556573 4.535316 44 H 2.796396 5.165250 2.693016 3.629622 2.578123 45 H 4.097856 4.605331 3.798275 2.525079 3.090237 46 H 4.285035 7.319915 6.175481 2.630720 3.062819 47 H 4.442687 8.546140 6.761017 3.898503 2.516464 48 H 3.110060 7.780437 5.648285 3.732478 2.483296 36 37 38 39 40 36 H 0.000000 37 H 2.307524 0.000000 38 H 4.710178 2.464497 0.000000 39 H 6.292725 4.959887 4.301818 0.000000 40 H 4.752034 4.297987 4.959586 2.479281 0.000000 41 H 8.259194 8.869333 10.174766 7.448067 5.533290 42 H 11.074538 12.232352 13.938601 11.670231 9.564843 43 H 9.662146 11.097260 13.090852 11.578860 9.259833 44 H 5.974865 7.013664 8.972622 8.251582 6.063418 45 H 4.845763 5.477706 7.275854 6.589461 4.528495 46 H 5.798864 6.865766 8.447812 6.371464 4.025816 47 H 5.375038 6.966375 8.870658 7.542896 5.146848 48 H 6.703741 8.106226 9.923727 8.086219 5.694041 41 42 43 44 45 41 H 0.000000 42 H 4.287005 0.000000 43 H 4.956883 2.529025 0.000000 44 H 4.482780 5.963171 4.503198 0.000000 45 H 4.553568 7.168804 6.065018 1.778340 0.000000 46 H 3.519033 6.474565 6.122694 4.754402 4.378924 47 H 4.895837 6.911009 6.020844 4.915552 4.847711 48 H 3.521351 5.182629 4.619280 4.440082 4.752155 46 47 48 46 H 0.000000 47 H 1.776512 0.000000 48 H 1.776096 1.772838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357282 0.0723242 0.0650357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.6992738982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.009522 0.001554 0.000105 Rot= 1.000000 -0.000013 -0.000104 0.000220 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39967500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2402 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2515. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2596 2479. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278227 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036695 -0.000022022 0.000029020 2 9 0.000023418 -0.000059475 -0.000042944 3 9 0.000063986 -0.000020790 -0.000024639 4 8 0.000012963 -0.000088573 0.000189466 5 7 0.000232400 0.000097024 -0.000028549 6 7 -0.000049761 -0.000103992 0.000109345 7 7 0.000044350 0.000124967 -0.000110614 8 7 0.000175812 -0.000018792 -0.000101238 9 7 0.000208407 -0.000236141 -0.000146041 10 6 -0.000188018 -0.000063788 -0.000013078 11 6 0.000040356 0.000010353 -0.000037874 12 6 -0.000107835 0.000017665 0.000078124 13 6 0.000026007 0.000049910 -0.000045582 14 6 -0.000147475 -0.000052851 -0.000024158 15 6 0.000054530 0.000004715 -0.000023968 16 6 -0.000021664 0.000079307 0.000034485 17 6 -0.000020441 0.000067821 -0.000005939 18 6 -0.000024890 0.000000645 -0.000069926 19 6 -0.000397115 0.000452869 0.000363178 20 6 -0.000030247 -0.000002652 -0.000030549 21 6 -0.000030243 0.000032467 0.000085826 22 6 -0.000032137 -0.000021953 0.000159040 23 6 0.000185006 -0.000188600 -0.000287777 24 6 0.000038262 -0.000022661 -0.000057196 25 6 0.000084859 -0.000010197 -0.000059821 26 6 -0.000023899 0.000056493 0.000035731 27 6 -0.000012235 0.000020306 -0.000038720 28 6 0.000000416 -0.000002392 0.000021026 29 6 -0.000075096 0.000015118 0.000047794 30 6 -0.000008549 0.000024736 -0.000044333 31 6 -0.000001589 -0.000015231 0.000016369 32 1 -0.000018686 -0.000008217 -0.000000993 33 1 -0.000018936 0.000000256 0.000027994 34 1 0.000022717 -0.000008701 -0.000034254 35 1 -0.000003842 -0.000059703 0.000004159 36 1 -0.000012349 0.000001378 0.000007899 37 1 0.000021950 -0.000025072 0.000009594 38 1 -0.000025866 0.000004079 -0.000004492 39 1 -0.000005127 0.000001770 -0.000029321 40 1 0.000002830 -0.000001426 0.000014375 41 1 0.000004921 -0.000016295 -0.000012640 42 1 -0.000002634 0.000007740 -0.000014554 43 1 0.000013302 0.000000702 -0.000006230 44 1 0.000045779 -0.000044083 0.000090274 45 1 -0.000011664 0.000003004 -0.000026177 46 1 -0.000012279 -0.000025232 -0.000001902 47 1 0.000021892 0.000033718 -0.000000643 48 1 -0.000004893 0.000011796 0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452869 RMS 0.000091257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622668 RMS 0.000061816 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 5.84D-07 DEPred=-3.95D-06 R=-1.48D-01 Trust test=-1.48D-01 RLast= 2.38D-02 DXMaxT set to 2.12D-01 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00214 0.00262 0.00327 0.00744 0.00926 Eigenvalues --- 0.01093 0.01104 0.01258 0.01493 0.01535 Eigenvalues --- 0.01705 0.01732 0.01793 0.01854 0.02093 Eigenvalues --- 0.02103 0.02151 0.02152 0.02163 0.02185 Eigenvalues --- 0.02187 0.02206 0.02207 0.02210 0.02215 Eigenvalues --- 0.02216 0.02233 0.02240 0.02249 0.02265 Eigenvalues --- 0.02268 0.02279 0.02377 0.02460 0.02524 Eigenvalues --- 0.02588 0.03157 0.04404 0.04630 0.04965 Eigenvalues --- 0.05379 0.05451 0.05584 0.05661 0.05843 Eigenvalues --- 0.06915 0.07154 0.07826 0.09407 0.12688 Eigenvalues --- 0.15569 0.15955 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.16029 0.16080 0.16311 0.17728 Eigenvalues --- 0.18437 0.19283 0.20535 0.22001 0.22240 Eigenvalues --- 0.22392 0.22892 0.23390 0.23513 0.23695 Eigenvalues --- 0.24131 0.24445 0.24591 0.24834 0.24995 Eigenvalues --- 0.24998 0.25028 0.25155 0.25574 0.25834 Eigenvalues --- 0.26712 0.28379 0.29035 0.29299 0.30471 Eigenvalues --- 0.30802 0.32974 0.33443 0.34512 0.34545 Eigenvalues --- 0.34561 0.34647 0.34816 0.34982 0.35309 Eigenvalues --- 0.35392 0.35486 0.35493 0.35533 0.35550 Eigenvalues --- 0.35605 0.35733 0.35792 0.36055 0.36277 Eigenvalues --- 0.38342 0.39217 0.39990 0.41917 0.42549 Eigenvalues --- 0.43033 0.43234 0.44267 0.45793 0.46690 Eigenvalues --- 0.46755 0.46857 0.47010 0.47071 0.47417 Eigenvalues --- 0.47816 0.48090 0.48659 0.50126 0.52616 Eigenvalues --- 0.52909 0.53778 0.54254 0.56152 0.59932 Eigenvalues --- 0.64408 0.65069 1.29960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.21358611D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69537 0.62646 -0.14164 -0.09212 -0.03168 RFO-DIIS coefs: -0.02062 -0.03322 -0.00256 Iteration 1 RMS(Cart)= 0.00240726 RMS(Int)= 0.00000554 Iteration 2 RMS(Cart)= 0.00000566 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27731 0.00002 -0.00023 0.00018 -0.00005 3.27727 R2 3.24471 -0.00004 0.00014 -0.00018 -0.00004 3.24467 R3 2.55783 -0.00006 0.00013 -0.00014 -0.00001 2.55783 R4 2.53948 0.00007 -0.00015 0.00014 -0.00001 2.53947 R5 2.65577 0.00011 -0.00015 0.00014 -0.00001 2.65576 R6 1.84162 -0.00003 0.00009 -0.00009 -0.00001 1.84161 R7 2.54769 -0.00010 -0.00011 0.00003 -0.00008 2.54761 R8 2.54189 0.00004 0.00008 -0.00002 0.00006 2.54195 R9 2.73946 0.00008 -0.00035 0.00041 0.00007 2.73953 R10 2.49369 -0.00003 0.00003 -0.00003 -0.00000 2.49368 R11 2.56890 0.00010 -0.00012 0.00017 0.00005 2.56895 R12 2.49570 -0.00004 -0.00021 0.00018 -0.00003 2.49567 R13 2.45969 0.00003 -0.00002 0.00006 0.00004 2.45973 R14 2.61012 0.00000 -0.00012 0.00011 -0.00001 2.61011 R15 2.18805 0.00014 -0.00009 0.00012 0.00003 2.18809 R16 2.04232 -0.00002 -0.00004 0.00003 -0.00001 2.04231 R17 2.04378 -0.00001 0.00001 -0.00002 -0.00001 2.04378 R18 2.92921 0.00007 -0.00034 0.00047 0.00012 2.92934 R19 2.06223 -0.00008 0.00014 -0.00020 -0.00007 2.06217 R20 2.06256 -0.00003 0.00012 -0.00013 -0.00001 2.06255 R21 2.94727 0.00000 -0.00017 0.00021 0.00004 2.94732 R22 2.87998 0.00006 -0.00013 0.00025 0.00012 2.88010 R23 2.90021 -0.00001 0.00002 -0.00001 0.00001 2.90021 R24 2.84756 -0.00011 -0.00011 0.00002 -0.00010 2.84746 R25 2.06566 -0.00003 0.00015 -0.00020 -0.00006 2.06560 R26 2.06363 0.00000 0.00000 0.00001 0.00001 2.06364 R27 2.06370 -0.00004 0.00010 -0.00015 -0.00005 2.06365 R28 2.06413 0.00000 -0.00005 0.00007 0.00001 2.06414 R29 2.58315 0.00006 -0.00001 0.00006 0.00004 2.58319 R30 2.04065 0.00001 -0.00006 0.00008 0.00002 2.04067 R31 2.78580 0.00003 -0.00000 0.00001 0.00001 2.78581 R32 2.71794 -0.00008 0.00019 -0.00028 -0.00009 2.71785 R33 2.64739 0.00011 -0.00022 0.00033 0.00010 2.64750 R34 2.64628 0.00009 -0.00028 0.00038 0.00010 2.64638 R35 2.61897 -0.00001 0.00006 -0.00010 -0.00004 2.61893 R36 2.04981 -0.00002 0.00004 -0.00006 -0.00002 2.04979 R37 2.64547 0.00007 -0.00025 0.00035 0.00010 2.64558 R38 2.04850 0.00000 -0.00001 0.00002 0.00001 2.04851 R39 2.64374 0.00008 -0.00015 0.00022 0.00007 2.64381 R40 2.62099 -0.00001 0.00009 -0.00013 -0.00004 2.62095 R41 2.04873 0.00000 -0.00004 0.00006 0.00002 2.04875 R42 2.04816 -0.00001 0.00002 -0.00003 -0.00001 2.04815 R43 2.63479 0.00004 -0.00009 0.00009 0.00001 2.63480 R44 2.63601 -0.00001 0.00002 -0.00001 0.00001 2.63602 R45 2.61992 0.00000 -0.00001 0.00005 0.00004 2.61996 R46 2.04518 0.00001 -0.00001 0.00002 0.00001 2.04519 R47 2.61805 0.00004 -0.00009 0.00012 0.00003 2.61808 R48 2.62932 -0.00004 0.00008 -0.00010 -0.00002 2.62930 R49 2.04708 0.00002 -0.00004 0.00005 0.00002 2.04709 R50 2.61674 0.00003 -0.00005 0.00005 -0.00001 2.61673 R51 2.04772 -0.00001 0.00001 -0.00002 -0.00000 2.04772 A1 1.56252 -0.00005 -0.00006 0.00004 -0.00002 1.56250 A2 1.86789 0.00005 0.00052 -0.00048 0.00004 1.86793 A3 1.91375 0.00011 0.00007 0.00002 0.00010 1.91384 A4 2.11200 -0.00012 0.00023 -0.00024 -0.00001 2.11199 A5 2.25539 0.00001 -0.00025 0.00019 -0.00006 2.25533 A6 1.79114 -0.00013 -0.00025 0.00012 -0.00012 1.79102 A7 1.78748 -0.00012 -0.00015 0.00007 -0.00009 1.78739 A8 1.95476 -0.00011 0.00021 -0.00036 -0.00015 1.95462 A9 2.00587 0.00015 0.00027 -0.00014 0.00013 2.00600 A10 2.12445 -0.00008 -0.00013 0.00002 -0.00011 2.12434 A11 2.15284 -0.00006 -0.00014 0.00012 -0.00002 2.15282 A12 1.92651 -0.00000 0.00006 -0.00008 -0.00002 1.92650 A13 2.14338 -0.00002 0.00016 -0.00019 -0.00003 2.14335 A14 2.21326 0.00002 -0.00021 0.00026 0.00004 2.21330 A15 1.94520 -0.00011 0.00009 -0.00014 -0.00005 1.94515 A16 1.90200 0.00003 -0.00036 0.00050 0.00013 1.90214 A17 1.85988 0.00004 0.00001 0.00003 0.00004 1.85992 A18 1.93201 0.00007 -0.00023 0.00044 0.00021 1.93222 A19 1.91849 0.00001 0.00013 -0.00033 -0.00019 1.91830 A20 1.90451 -0.00004 0.00037 -0.00053 -0.00015 1.90436 A21 1.91314 -0.00005 -0.00007 -0.00015 -0.00021 1.91293 A22 1.93192 -0.00003 0.00039 -0.00048 -0.00009 1.93183 A23 1.86690 0.00006 -0.00005 0.00024 0.00019 1.86709 A24 1.91925 0.00003 -0.00002 0.00002 -0.00000 1.91925 A25 1.90637 0.00003 -0.00005 0.00028 0.00023 1.90660 A26 1.92545 -0.00004 -0.00020 0.00010 -0.00010 1.92535 A27 1.93835 0.00003 0.00013 -0.00021 -0.00008 1.93827 A28 1.92900 -0.00020 0.00036 -0.00087 -0.00051 1.92849 A29 1.88640 0.00007 -0.00034 0.00053 0.00019 1.88659 A30 1.90979 0.00012 -0.00047 0.00066 0.00020 1.90998 A31 1.90982 -0.00006 0.00021 -0.00017 0.00004 1.90987 A32 1.88964 0.00003 0.00011 0.00005 0.00017 1.88981 A33 1.91705 0.00004 -0.00015 0.00019 0.00004 1.91709 A34 1.92459 -0.00003 0.00020 -0.00026 -0.00006 1.92453 A35 1.92897 -0.00002 0.00002 -0.00001 0.00002 1.92899 A36 1.89990 -0.00001 -0.00002 -0.00001 -0.00003 1.89987 A37 1.89896 0.00000 -0.00014 0.00017 0.00003 1.89899 A38 1.89380 0.00001 0.00009 -0.00008 0.00001 1.89381 A39 1.98759 0.00010 -0.00002 0.00014 0.00011 1.98770 A40 2.13605 0.00008 0.00022 0.00013 0.00035 2.13639 A41 2.15929 -0.00017 -0.00023 -0.00020 -0.00043 2.15886 A42 1.92598 0.00002 0.00012 -0.00015 -0.00003 1.92595 A43 2.10960 -0.00002 -0.00007 0.00004 -0.00003 2.10957 A44 2.24737 -0.00000 -0.00007 0.00014 0.00006 2.24743 A45 1.99383 0.00004 -0.00024 0.00032 0.00008 1.99392 A46 2.08494 -0.00002 0.00011 -0.00017 -0.00005 2.08489 A47 2.20433 -0.00002 0.00013 -0.00017 -0.00003 2.20429 A48 2.11052 -0.00000 0.00004 -0.00006 -0.00002 2.11050 A49 2.09096 -0.00002 0.00012 -0.00017 -0.00005 2.09091 A50 2.08170 0.00002 -0.00016 0.00023 0.00007 2.08177 A51 2.10525 -0.00000 0.00012 -0.00015 -0.00003 2.10522 A52 2.09801 0.00002 -0.00019 0.00026 0.00007 2.09808 A53 2.07977 -0.00002 0.00006 -0.00011 -0.00004 2.07973 A54 2.08650 -0.00005 0.00014 -0.00021 -0.00007 2.08643 A55 2.10287 -0.00000 0.00016 -0.00019 -0.00003 2.10284 A56 2.09377 0.00005 -0.00030 0.00041 0.00010 2.09388 A57 2.09042 -0.00017 0.00009 -0.00026 -0.00016 2.09025 A58 2.09140 0.00009 0.00026 -0.00021 0.00005 2.09144 A59 2.10137 0.00008 -0.00035 0.00047 0.00012 2.10148 A60 2.08683 -0.00004 0.00026 -0.00033 -0.00007 2.08676 A61 2.09342 0.00005 -0.00031 0.00041 0.00010 2.09352 A62 2.10293 -0.00001 0.00005 -0.00009 -0.00004 2.10290 A63 2.10467 -0.00001 -0.00002 -0.00001 -0.00002 2.10465 A64 2.08375 0.00001 -0.00013 0.00018 0.00005 2.08380 A65 2.09473 0.00000 0.00015 -0.00018 -0.00003 2.09471 A66 2.10632 0.00004 -0.00012 0.00016 0.00004 2.10636 A67 2.12971 -0.00000 -0.00000 0.00003 0.00002 2.12973 A68 2.04673 -0.00004 0.00012 -0.00017 -0.00005 2.04668 A69 2.08788 0.00002 -0.00006 0.00010 0.00004 2.08792 A70 2.09487 0.00000 -0.00003 -0.00000 -0.00003 2.09484 A71 2.10043 -0.00002 0.00009 -0.00010 -0.00001 2.10042 A72 2.06800 -0.00001 0.00004 -0.00004 0.00000 2.06800 A73 2.07366 0.00003 -0.00008 0.00013 0.00005 2.07371 A74 2.14152 -0.00002 0.00004 -0.00009 -0.00005 2.14147 A75 2.06227 0.00001 -0.00003 0.00007 0.00003 2.06230 A76 2.09762 -0.00000 -0.00002 0.00000 -0.00002 2.09760 A77 2.12330 -0.00001 0.00005 -0.00007 -0.00001 2.12328 A78 2.07894 -0.00001 0.00005 -0.00008 -0.00003 2.07891 A79 2.12377 -0.00001 0.00005 -0.00005 0.00000 2.12377 A80 2.08047 0.00002 -0.00010 0.00013 0.00003 2.08050 A81 2.07865 -0.00003 0.00009 -0.00011 -0.00002 2.07862 A82 2.05544 -0.00001 0.00003 -0.00006 -0.00003 2.05541 A83 2.14903 0.00004 -0.00012 0.00017 0.00005 2.14908 A84 3.13447 0.00062 0.00408 0.00432 0.00840 3.14287 A85 3.13828 0.00025 0.00294 -0.00048 0.00246 3.14074 D1 -0.00045 0.00002 0.00153 -0.00226 -0.00073 -0.00119 D2 3.11763 0.00003 0.00009 0.00040 0.00049 3.11812 D3 0.00769 -0.00002 -0.00152 0.00214 0.00062 0.00831 D4 -3.11255 -0.00001 -0.00057 0.00091 0.00035 -3.11220 D5 1.23199 -0.00001 0.00181 -0.00011 0.00170 1.23369 D6 -0.88808 0.00001 0.00162 0.00028 0.00190 -0.88618 D7 -2.98631 0.00003 0.00168 0.00028 0.00196 -2.98435 D8 0.00625 -0.00000 -0.00041 0.00053 0.00012 0.00636 D9 3.08505 -0.00000 0.00034 0.00025 0.00059 3.08564 D10 -0.00748 0.00000 0.00027 -0.00030 -0.00002 -0.00750 D11 -3.14081 0.00001 -0.00041 0.00040 -0.00001 -3.14082 D12 -3.07959 0.00001 -0.00058 0.00003 -0.00055 -3.08014 D13 0.07027 0.00002 -0.00127 0.00073 -0.00053 0.06973 D14 -1.57131 0.00002 -0.00033 0.00039 0.00006 -1.57125 D15 2.57461 -0.00002 0.00015 -0.00041 -0.00026 2.57435 D16 0.52170 -0.00001 -0.00011 -0.00007 -0.00017 0.52153 D17 1.49392 0.00002 0.00060 0.00004 0.00065 1.49457 D18 -0.64334 -0.00002 0.00108 -0.00076 0.00032 -0.64302 D19 -2.69625 -0.00001 0.00082 -0.00042 0.00041 -2.69584 D20 -0.00321 0.00000 0.00043 -0.00061 -0.00018 -0.00339 D21 3.13153 0.00000 0.00009 -0.00003 0.00006 3.13158 D22 -0.00107 -0.00000 -0.00027 0.00044 0.00017 -0.00091 D23 -3.13569 -0.00000 0.00007 -0.00014 -0.00007 -3.13576 D24 0.00507 -0.00000 -0.00001 -0.00007 -0.00008 0.00499 D25 3.13799 -0.00001 0.00071 -0.00081 -0.00010 3.13789 D26 -0.00692 -0.00001 -0.00109 0.00172 0.00063 -0.00629 D27 -3.12464 -0.00002 0.00037 -0.00099 -0.00062 -3.12527 D28 0.01322 -0.00001 -0.00013 -0.00000 -0.00013 0.01308 D29 -3.14147 -0.00000 0.00036 -0.00064 -0.00028 3.14143 D30 0.94545 0.00004 -0.00000 0.00026 0.00025 0.94571 D31 3.07313 -0.00001 0.00042 -0.00042 -0.00000 3.07313 D32 -1.09476 -0.00002 0.00013 -0.00011 0.00002 -1.09474 D33 3.06537 0.00005 -0.00056 0.00110 0.00053 3.06590 D34 -1.09014 -0.00000 -0.00014 0.00042 0.00028 -1.08986 D35 1.02516 -0.00001 -0.00043 0.00073 0.00030 1.02546 D36 -1.11259 0.00005 -0.00016 0.00051 0.00036 -1.11223 D37 1.01509 -0.00000 0.00027 -0.00017 0.00010 1.01519 D38 3.13039 -0.00001 -0.00002 0.00014 0.00012 3.13051 D39 -1.01167 -0.00006 0.00040 -0.00050 -0.00010 -1.01177 D40 1.11141 -0.00002 0.00014 -0.00039 -0.00025 1.11116 D41 -3.10677 -0.00005 0.00028 -0.00050 -0.00023 -3.10700 D42 -3.12814 0.00001 0.00024 -0.00002 0.00023 -3.12791 D43 -1.00506 0.00005 -0.00001 0.00009 0.00008 -1.00498 D44 1.05994 0.00002 0.00012 -0.00002 0.00010 1.06005 D45 1.05123 -0.00002 0.00045 -0.00044 0.00001 1.05123 D46 -3.10888 0.00002 0.00019 -0.00033 -0.00014 -3.10902 D47 -1.04388 -0.00001 0.00033 -0.00044 -0.00011 -1.04399 D48 -0.02063 -0.00002 -0.00037 -0.00048 -0.00085 -0.02148 D49 -3.12999 -0.00004 -0.00012 -0.00125 -0.00137 -3.13135 D50 2.04866 -0.00003 -0.00050 -0.00037 -0.00087 2.04778 D51 -1.06070 -0.00005 -0.00026 -0.00113 -0.00139 -1.06209 D52 -2.12300 0.00000 -0.00069 -0.00011 -0.00080 -2.12380 D53 1.05083 -0.00002 -0.00044 -0.00087 -0.00131 1.04952 D54 1.01060 -0.00006 -0.00112 0.00106 -0.00006 1.01054 D55 3.10445 -0.00006 -0.00112 0.00101 -0.00011 3.10434 D56 -1.08486 -0.00008 -0.00086 0.00074 -0.00012 -1.08498 D57 -1.12367 0.00008 -0.00134 0.00184 0.00050 -1.12317 D58 0.97019 0.00008 -0.00134 0.00179 0.00045 0.97063 D59 3.06406 0.00007 -0.00108 0.00152 0.00043 3.06449 D60 3.09172 0.00001 -0.00133 0.00148 0.00015 3.09188 D61 -1.09761 0.00001 -0.00133 0.00143 0.00010 -1.09751 D62 0.99627 -0.00001 -0.00107 0.00116 0.00009 0.99636 D63 2.36710 -0.00002 -0.00063 -0.00211 -0.00275 2.36436 D64 -0.80033 -0.00000 -0.00221 0.00082 -0.00139 -0.80173 D65 -1.77623 -0.00003 -0.00054 -0.00250 -0.00305 -1.77927 D66 1.33952 -0.00001 -0.00213 0.00043 -0.00169 1.33783 D67 0.30408 -0.00001 -0.00049 -0.00229 -0.00278 0.30130 D68 -2.86336 0.00001 -0.00207 0.00064 -0.00143 -2.86479 D69 -0.01331 0.00002 0.00127 -0.00169 -0.00042 -0.01373 D70 -3.14076 0.00002 0.00074 -0.00100 -0.00026 -3.14101 D71 3.10477 0.00000 0.00022 -0.00034 -0.00012 3.10465 D72 -0.02268 -0.00000 -0.00031 0.00035 0.00004 -0.02264 D73 2.85640 0.00000 -0.00006 0.00072 0.00066 2.85706 D74 -0.28642 0.00000 -0.00006 0.00073 0.00067 -0.28575 D75 -0.30000 0.00001 0.00050 -0.00000 0.00050 -0.29951 D76 2.84036 0.00001 0.00050 0.00001 0.00051 2.84086 D77 3.12883 -0.00000 0.00002 -0.00003 -0.00001 3.12882 D78 -0.03155 0.00001 -0.00023 0.00034 0.00011 -0.03145 D79 -0.01154 -0.00000 0.00002 -0.00004 -0.00002 -0.01156 D80 3.11126 0.00000 -0.00023 0.00033 0.00010 3.11136 D81 -3.13224 -0.00000 0.00002 -0.00004 -0.00002 -3.13226 D82 0.00144 -0.00000 0.00008 -0.00010 -0.00002 0.00141 D83 0.00814 0.00000 0.00002 -0.00003 -0.00001 0.00814 D84 -3.14137 0.00000 0.00008 -0.00009 -0.00001 -3.14138 D85 0.00692 0.00001 -0.00003 0.00009 0.00006 0.00698 D86 3.13919 0.00000 -0.00014 0.00021 0.00006 3.13925 D87 -3.11608 -0.00000 0.00021 -0.00027 -0.00006 -3.11613 D88 0.01619 -0.00000 0.00011 -0.00016 -0.00005 0.01614 D89 3.13892 -0.00002 -0.00010 0.00000 -0.00010 3.13882 D90 0.00116 -0.00001 0.00001 -0.00009 -0.00008 0.00109 D91 0.00660 -0.00001 0.00000 -0.00010 -0.00010 0.00650 D92 -3.13115 -0.00000 0.00012 -0.00020 -0.00008 -3.13123 D93 3.14093 0.00001 0.00014 -0.00007 0.00007 3.14100 D94 0.00292 0.00001 0.00001 0.00005 0.00006 0.00298 D95 -0.00450 0.00001 0.00003 0.00002 0.00005 -0.00445 D96 3.14067 0.00000 -0.00011 0.00014 0.00003 3.14071 D97 -0.00021 -0.00000 -0.00005 0.00004 -0.00001 -0.00022 D98 -3.13384 -0.00000 -0.00010 0.00010 -0.00000 -3.13384 D99 3.13778 0.00000 0.00009 -0.00008 0.00001 3.13778 D100 0.00415 0.00000 0.00004 -0.00002 0.00002 0.00417 D101 -3.11073 -0.00000 -0.00010 -0.00007 -0.00017 -3.11090 D102 0.02597 -0.00000 -0.00028 0.00013 -0.00015 0.02582 D103 0.00011 0.00002 -0.00034 0.00066 0.00032 0.00043 D104 3.13681 0.00002 -0.00052 0.00086 0.00034 3.13715 D105 -0.01963 -0.00002 -0.00037 0.00046 0.00009 -0.01955 D106 3.10922 0.00001 0.00025 -0.00011 0.00014 3.10936 D107 -3.13004 -0.00004 -0.00013 -0.00029 -0.00041 -3.13045 D108 -0.00118 -0.00002 0.00049 -0.00085 -0.00036 -0.00154 D109 3.14040 -0.00000 0.00015 -0.00023 -0.00009 3.14031 D110 0.00107 -0.00001 0.00000 -0.00008 -0.00008 0.00099 D111 0.00372 -0.00001 0.00033 -0.00044 -0.00011 0.00361 D112 -3.13561 -0.00001 0.00018 -0.00029 -0.00010 -3.13571 D113 -3.14051 -0.00001 0.00006 -0.00019 -0.00013 -3.14064 D114 0.00041 0.00000 -0.00006 0.00007 0.00001 0.00042 D115 -0.00119 -0.00000 0.00021 -0.00035 -0.00014 -0.00133 D116 3.13973 0.00000 0.00008 -0.00008 0.00000 3.13973 D117 0.00013 0.00000 -0.00007 0.00017 0.00011 0.00024 D118 3.14048 0.00001 0.00002 0.00014 0.00016 3.14063 D119 -3.14078 -0.00000 0.00006 -0.00010 -0.00004 -3.14082 D120 -0.00043 0.00000 0.00014 -0.00013 0.00001 -0.00042 D121 3.13008 0.00003 0.00032 -0.00012 0.00020 3.13028 D122 0.00106 0.00001 -0.00029 0.00044 0.00015 0.00121 D123 -0.01030 0.00002 0.00024 -0.00009 0.00015 -0.01015 D124 -3.13931 -0.00000 -0.00038 0.00047 0.00010 -3.13922 Item Value Threshold Converged? Maximum Force 0.000623 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.017867 0.000006 NO RMS Displacement 0.002408 0.000004 NO Predicted change in Energy=-3.835719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.968924 7.930297 6.659351 2 9 0 -2.010432 10.807557 2.891660 3 9 0 2.346830 9.527043 -0.059417 4 8 0 1.104450 8.406849 4.439502 5 7 0 1.139432 11.165150 5.059690 6 7 0 2.186957 10.891515 5.862990 7 7 0 2.711085 12.547051 4.418523 8 7 0 -0.483675 7.359933 6.491239 9 7 0 3.719667 4.243606 12.042454 10 6 0 3.102292 11.744587 5.443731 11 6 0 1.470600 12.148255 4.203393 12 6 0 -0.084062 10.391517 5.138278 13 6 0 -0.045961 9.171958 4.182165 14 6 0 -1.333063 8.310563 4.366233 15 6 0 -1.312254 7.084066 3.443922 16 6 0 -1.465531 7.859186 5.797731 17 6 0 -2.199736 7.238780 8.029851 18 6 0 -0.878031 7.008807 7.767539 19 6 0 2.942457 4.712524 11.323593 20 6 0 0.107213 6.425130 8.695899 21 6 0 -0.145525 6.370167 10.072811 22 6 0 0.778596 5.806423 10.938174 23 6 0 1.978607 5.295501 10.429376 24 6 0 2.247494 5.352848 9.057610 25 6 0 1.313779 5.915595 8.200220 26 6 0 0.059807 9.664572 2.743774 27 6 0 1.172827 9.351619 1.964513 28 6 0 1.263441 9.841680 0.670760 29 6 0 0.285535 10.642600 0.103629 30 6 0 -0.829806 10.960867 0.872142 31 6 0 -0.920299 10.470068 2.163792 32 1 0 4.082617 11.793856 5.895999 33 1 0 0.784653 12.535609 3.462367 34 1 0 0.971886 7.973641 5.302335 35 1 0 -2.196819 8.934384 4.122154 36 1 0 -2.757614 7.025610 8.929554 37 1 0 -1.062629 6.785619 10.476415 38 1 0 0.581718 5.767009 12.003444 39 1 0 3.179539 4.955683 8.671681 40 1 0 1.511342 5.957326 7.135360 41 1 0 1.962242 8.733137 2.371463 42 1 0 0.398931 11.004696 -0.911020 43 1 0 -1.628182 11.583512 0.485994 44 1 0 -0.929756 11.039871 4.903189 45 1 0 -0.171167 10.051116 6.171627 46 1 0 -0.424260 6.482033 3.647779 47 1 0 -2.200300 6.470643 3.610149 48 1 0 -1.295334 7.392946 2.396345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.836613 0.000000 3 F 8.714854 5.416116 0.000000 4 O 4.663391 4.226311 4.799856 0.000000 5 N 5.468252 3.840556 5.508762 2.827381 0.000000 6 N 5.998843 5.143338 6.079658 3.061324 1.348138 7 N 7.654948 5.258314 5.413416 4.441057 2.188798 8 N 2.555394 5.212875 7.457829 2.797821 4.377612 9 N 9.343807 12.635526 13.276094 9.054105 10.164860 10 C 7.272290 5.790599 5.981042 4.017504 2.082319 11 C 6.597899 3.954200 5.080363 3.766687 1.345144 12 C 4.085792 2.988525 5.802808 2.416558 1.449697 13 C 4.027640 2.863517 4.882884 1.405369 2.479520 14 C 2.842365 2.977947 5.882840 2.440515 3.839633 15 C 3.714788 3.828425 5.624092 2.929402 5.027596 16 C 1.734254 4.175530 7.184847 2.957960 4.273164 17 C 1.717008 6.258834 9.557388 5.017234 5.948805 18 C 2.539500 6.283871 8.831901 4.118323 5.355165 19 C 8.188629 11.522935 12.373653 8.026022 9.171901 20 C 3.984428 7.574911 9.554753 4.799855 6.062614 21 C 4.696520 8.645070 10.901365 6.119206 7.055095 22 C 6.071497 9.876052 11.715348 7.007220 7.962583 23 C 6.755242 10.154425 11.316197 6.806117 7.999408 24 C 6.293322 9.268372 10.027660 5.653353 7.141010 25 C 4.977434 7.947482 9.073662 4.515879 6.119734 26 C 5.245252 2.369426 3.620396 2.355555 2.963240 27 C 6.419951 3.621119 2.346348 2.650063 3.587496 28 C 7.578228 4.072293 1.343832 4.035770 4.585811 29 C 7.805485 3.615494 2.349465 4.946615 5.056159 30 C 6.874007 2.344320 3.607585 4.794832 4.631975 31 C 5.554940 1.353544 4.062769 3.679041 3.621030 32 H 8.076759 6.864699 6.604421 4.739481 3.123624 33 H 6.746774 3.335322 4.888234 4.254847 2.134354 34 H 4.168135 4.768296 5.749080 0.974537 3.205102 35 H 2.835790 2.248918 6.203348 3.358181 4.121390 36 H 2.452943 7.163627 10.635512 6.081441 6.877398 37 H 4.417490 8.637292 11.408049 6.615810 7.305496 38 H 6.770982 10.730842 12.757981 8.028401 8.812871 39 H 7.120491 9.725681 9.890542 5.841907 7.467664 40 H 4.918534 7.344155 8.075007 3.665157 5.618555 41 H 6.583839 4.511758 2.585995 2.262533 3.717294 42 H 8.837698 4.506027 2.589014 5.989545 6.018593 43 H 7.297528 2.556453 4.508575 5.760963 5.362220 44 H 4.112392 2.295229 6.136132 3.359435 2.078876 45 H 3.544460 3.835790 6.740984 2.707594 2.048205 46 H 4.200280 4.668813 5.540246 2.582382 5.135193 47 H 3.466844 4.400125 6.594216 3.918941 5.940823 48 H 4.611168 3.523673 4.883697 3.310809 5.220250 6 7 8 9 10 6 N 0.000000 7 N 2.258759 0.000000 8 N 4.472030 6.434970 0.000000 9 N 9.204872 11.317631 7.628602 0.000000 10 C 1.319601 1.359427 5.760350 10.009446 0.000000 11 C 2.201550 1.320652 5.655215 11.357493 2.088972 12 C 2.435720 3.602391 3.343755 9.996640 3.475191 13 C 3.281459 4.364449 2.967634 10.012630 4.256931 14 C 4.614341 5.857106 2.478066 10.049607 5.711908 15 C 5.709032 6.854291 3.169982 10.359691 6.723683 16 C 4.747626 6.428251 1.301633 8.885677 6.007217 17 C 6.105804 8.083043 2.308001 7.753153 7.423059 18 C 5.300649 7.400663 1.381212 6.860033 6.608379 19 C 8.280634 10.445733 6.488360 1.157886 9.167783 20 C 5.683248 7.909110 2.466481 5.385936 6.916916 21 C 6.603458 8.847886 3.731172 4.831300 7.801352 22 C 7.321143 9.574781 4.876674 3.508807 8.417260 23 C 7.225695 9.447320 5.082680 2.596111 8.228611 24 C 6.394224 8.572783 4.251345 3.508134 7.392235 25 C 5.566405 7.760792 2.870116 4.831833 6.691349 26 C 3.969844 4.259430 4.432857 11.368680 4.568691 27 C 4.312524 4.312677 5.215559 11.582015 4.642637 28 C 5.377201 4.843597 6.564256 12.910728 5.457442 29 C 6.070223 5.303634 7.222822 13.974116 6.137197 30 C 5.832172 5.256491 6.682872 13.805621 6.080710 31 C 4.849405 4.752328 5.346997 12.565272 5.344496 32 H 2.099723 2.152055 6.392575 9.742532 1.080746 33 H 3.229937 2.150698 6.129466 12.287779 3.150074 34 H 3.210097 4.972124 1.977065 8.178794 4.333435 35 H 5.106698 6.101370 3.320590 10.942547 6.142017 36 H 6.985544 8.985676 3.350813 7.706158 8.292057 37 H 6.978674 9.172408 4.067758 5.637789 8.201575 38 H 8.157361 10.393950 5.835827 3.488409 9.225756 39 H 6.641391 8.714222 4.894270 3.487248 7.517636 40 H 5.140195 7.228074 2.522358 5.647398 6.235793 41 H 4.110943 4.392853 4.984050 10.806133 4.450548 42 H 7.006929 6.010735 8.297995 14.984395 6.945391 43 H 6.629195 5.934848 7.430443 14.697805 6.854377 44 H 3.264526 3.970165 4.032721 10.898415 4.128706 45 H 2.522355 4.196479 2.728054 9.128656 3.756755 46 H 5.582934 6.870871 2.976492 9.625656 6.584564 47 H 6.623249 7.854801 3.469628 10.540848 7.700259 48 H 6.031912 6.834134 4.174689 11.318833 6.896553 11 12 13 14 15 11 C 0.000000 12 C 2.525294 0.000000 13 C 3.340472 1.550138 0.000000 14 C 4.755515 2.546846 1.559652 0.000000 15 C 5.828129 3.913890 2.551038 1.534727 0.000000 16 C 5.436809 2.959059 2.519643 1.506810 2.482886 17 C 7.226070 4.772527 4.814625 3.914325 4.673575 18 C 6.680803 4.357307 4.269247 3.670220 4.346019 19 C 10.399697 8.925744 8.934047 8.923611 9.263693 20 C 7.402404 5.331555 5.286050 4.937131 5.480177 21 C 8.393344 6.365897 6.523777 6.143324 6.768536 22 C 9.276582 7.443524 7.592784 7.343040 7.884658 23 C 9.272603 7.630183 7.625841 7.537869 7.926241 24 C 8.387165 6.795991 6.604204 6.601325 6.868946 25 C 7.405758 5.600296 5.347668 5.238426 5.557314 26 C 3.207726 2.506551 1.524081 2.530968 3.005290 27 C 3.594777 3.568465 2.536869 3.623747 3.675061 28 C 4.224062 4.698596 3.806971 4.768928 4.682848 29 C 4.525422 5.054438 4.348234 5.121333 5.135528 30 C 4.218885 4.368090 3.843288 4.414300 4.677221 31 C 3.562679 3.090798 2.554092 3.112006 3.641068 32 H 3.132594 4.461156 5.182349 6.618392 7.569640 33 H 1.081520 2.856655 3.538669 4.811726 5.840949 34 H 4.345548 2.643494 1.930481 2.510497 3.076091 35 H 4.877040 2.760341 2.164770 1.093069 2.160124 36 H 8.152047 5.731577 5.873463 4.950187 5.673151 37 H 8.632839 6.515811 6.807776 6.303405 7.043248 38 H 10.116877 8.304206 8.553366 8.274240 8.864941 39 H 8.638238 7.258396 6.952452 7.082068 7.213576 40 H 6.850233 5.118173 4.634697 4.614806 4.782149 41 H 3.906496 3.820059 2.739359 3.875140 3.819938 42 H 5.349152 6.099449 5.431150 6.173131 6.104507 43 H 4.872416 5.044691 4.688357 5.084834 5.393901 44 H 2.734947 1.091251 2.188622 2.810712 4.233694 45 H 3.311696 1.091453 2.178658 2.763870 4.188776 46 H 6.000439 4.197783 2.768461 2.164630 1.092032 47 H 6.786952 4.710297 3.502211 2.170039 1.092037 48 H 5.790403 4.239906 2.813355 2.173453 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430292 0.000000 18 C 2.224510 1.366967 0.000000 19 C 7.737377 6.608544 5.702154 0.000000 20 C 3.595750 2.535282 1.474189 4.228051 0.000000 21 C 4.715496 3.024559 2.501740 3.721273 1.400995 22 C 5.972780 4.402323 3.773998 2.455088 2.421023 23 C 6.315592 5.195440 4.263939 1.438226 2.789825 24 C 5.540316 4.938712 3.765022 2.455131 2.421039 25 C 4.156208 3.758275 2.487238 3.722289 1.400402 26 C 3.861700 6.239600 5.759413 10.317255 6.776726 27 C 4.886906 7.254419 6.585583 10.594582 7.416969 28 C 6.137052 8.539608 7.935701 11.941951 8.798439 29 C 6.575441 8.977057 8.561183 12.965826 9.573189 30 C 5.855424 8.183119 7.947805 12.747729 9.091869 31 C 4.507715 6.818271 6.586660 11.487914 7.751498 32 H 6.802443 8.047982 7.141946 8.994666 7.243377 33 H 5.690886 7.604268 7.200317 11.298480 8.073830 34 H 2.489883 4.247181 3.229601 7.125559 3.829076 35 H 2.120941 4.259715 4.328496 9.802907 5.702986 36 H 3.488931 1.079877 2.209841 6.600955 2.936393 37 H 4.817153 2.735698 2.724316 4.588699 2.160723 38 H 6.861436 5.068731 4.649281 2.673429 3.405603 39 H 6.186000 5.878866 4.636449 2.673569 3.405738 40 H 3.777313 4.026703 2.685956 4.597709 2.150744 41 H 4.924706 7.181401 6.337042 9.862393 6.983303 42 H 7.640536 10.043623 9.639250 13.990951 10.646615 43 H 6.489346 8.724285 8.632008 13.621849 9.850027 44 H 3.347240 5.083027 4.945367 9.810757 6.062655 45 H 2.572884 3.934123 3.507455 8.045991 4.426875 46 H 2.757370 4.788271 4.178017 8.566451 5.076339 47 H 2.693224 4.485956 4.395670 9.435898 5.584938 48 H 3.437408 5.707722 5.401058 10.239106 6.525962 21 22 23 24 25 21 C 0.000000 22 C 1.385879 0.000000 23 C 2.407069 1.399979 0.000000 24 C 2.791436 2.428973 1.399046 0.000000 25 C 2.417189 2.791905 2.407416 1.386949 0.000000 26 C 8.038038 9.085711 9.046494 7.952450 6.737957 27 C 8.739085 9.656625 9.421002 8.213227 7.121107 28 C 10.121026 11.042561 10.789337 9.563328 8.491728 29 C 10.854681 11.875145 11.750703 10.583220 9.431683 30 C 10.305100 11.422795 11.459681 10.388529 9.151527 31 C 8.942150 10.080952 10.173479 9.151261 7.884972 32 H 8.046077 8.496437 8.197987 7.406082 6.894190 33 H 9.087127 10.058313 10.118493 9.221643 8.157929 34 H 5.155306 6.041264 5.871326 4.753717 3.570739 35 H 6.796568 8.068169 8.393849 7.545730 6.169927 36 H 2.925689 4.245675 5.260660 5.278792 4.282559 37 H 1.084701 2.135921 3.387002 3.875920 3.403722 38 H 2.149424 1.084027 2.156689 3.409439 3.875888 39 H 3.875562 3.409585 2.155738 1.084153 2.150527 40 H 3.397685 3.875704 3.392181 2.145311 1.083835 41 H 8.326889 9.129907 8.760570 7.497486 6.506416 42 H 11.933978 12.944867 12.794329 11.607504 10.476191 43 H 11.012915 12.182586 12.305237 11.283379 10.014474 44 H 7.010431 8.168751 8.484993 7.726342 6.493232 45 H 5.363700 6.452863 6.735416 6.021008 4.839709 46 H 6.432049 7.419782 7.291892 6.138372 4.905747 47 H 6.782198 7.938196 8.083693 7.120897 5.807373 48 H 7.829193 8.932025 8.924548 7.815758 6.532610 26 27 28 29 30 26 C 0.000000 27 C 1.394274 0.000000 28 C 2.403641 1.386423 0.000000 29 C 2.824511 2.432449 1.385428 0.000000 30 C 2.444340 2.791683 2.382188 1.391364 0.000000 31 C 1.394924 2.381558 2.718960 2.393340 1.384714 32 H 5.536549 5.466990 6.249950 7.021024 7.075656 33 H 3.047070 3.540062 3.908908 3.887638 3.434466 34 H 3.199588 3.616664 5.002606 5.883958 5.638814 35 H 2.743258 4.022936 4.970786 5.022811 4.066686 36 H 7.291491 8.328894 9.607644 10.012009 9.171945 37 H 8.327182 9.167011 10.530954 11.148477 10.475159 38 H 10.060063 10.676093 12.062231 12.863309 12.364240 39 H 8.188189 8.266635 9.568654 10.683061 10.628730 40 H 5.927617 6.194633 7.545907 8.538128 8.351305 41 H 2.150684 1.082268 2.146993 3.405945 3.873793 42 H 3.907487 3.405917 2.145230 1.083275 2.165960 43 H 3.410163 3.874663 3.380769 2.166525 1.083605 44 H 2.744768 3.988341 4.915204 4.966944 4.033060 45 H 3.457302 4.471624 5.688717 6.113839 5.417194 46 H 3.343665 3.690338 4.795644 5.511363 5.284750 47 H 4.007477 4.731398 5.656978 5.990015 5.434800 48 H 2.667845 3.180361 3.939705 4.279713 3.907681 31 32 33 34 35 31 C 0.000000 32 H 6.380514 0.000000 33 H 2.976512 4.165252 0.000000 34 H 4.434294 4.962170 4.922610 0.000000 35 H 2.796964 7.124214 4.721580 3.515187 0.000000 36 H 7.811245 8.872846 8.532167 5.288161 5.202787 37 H 9.093686 8.516819 9.255901 5.685222 6.802956 38 H 11.008795 9.267150 10.899776 7.065855 8.936848 39 H 9.464129 7.435091 9.504089 5.033319 8.089096 40 H 7.141023 6.497119 7.569198 2.777862 5.629630 41 H 3.371810 5.127021 4.127418 3.185538 4.516991 42 H 3.388313 7.779963 4.649623 6.936955 6.029673 43 H 2.134446 7.869284 3.948045 6.556574 4.534632 44 H 2.798045 5.165080 2.693028 3.630058 2.578476 45 H 4.098714 4.605192 3.798208 2.525497 3.090420 46 H 4.284004 7.319966 6.175891 2.629006 3.062845 47 H 4.441368 8.546155 6.761331 3.896827 2.516383 48 H 3.108603 7.780613 5.648870 3.731255 2.483369 36 37 38 39 40 36 H 0.000000 37 H 2.307239 0.000000 38 H 4.709992 2.464399 0.000000 39 H 6.292923 4.960012 4.302042 0.000000 40 H 4.752299 4.298145 4.959704 2.479204 0.000000 41 H 8.258405 8.867521 10.172454 7.446054 5.532012 42 H 11.074014 12.231535 13.937365 11.668354 9.563348 43 H 9.661459 11.097213 13.090723 11.577900 9.258760 44 H 5.972183 7.012643 8.972249 8.252586 6.064141 45 H 4.842474 5.476255 7.275335 6.590974 4.529760 46 H 5.799756 6.865126 8.446324 6.368415 4.023070 47 H 5.377235 6.967002 8.870295 7.540350 5.144598 48 H 6.704924 8.106203 9.922869 8.083599 5.691809 41 42 43 44 45 41 H 0.000000 42 H 4.287028 0.000000 43 H 4.956891 2.529004 0.000000 44 H 4.482667 5.964199 4.504992 0.000000 45 H 4.552993 7.169255 6.066099 1.778210 0.000000 46 H 3.520205 6.474161 6.121388 4.754520 4.378609 47 H 4.896935 6.910470 6.019061 4.915697 4.847509 48 H 3.522574 5.182078 4.617474 4.440492 4.752091 46 47 48 46 H 0.000000 47 H 1.776475 0.000000 48 H 1.776124 1.772830 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2356453 0.0723403 0.0650606 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8026836071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.002284 0.001074 -0.001210 Rot= 1.000000 -0.000037 -0.000039 0.000050 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2679. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2257 854. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2257 854. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278559 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 -0.000032290 -0.000080786 -0.000019119 2 9 0.000042980 -0.000030121 -0.000022471 3 9 0.000063328 -0.000019757 -0.000028678 4 8 0.000028833 -0.000057139 0.000082140 5 7 0.000134154 0.000096128 -0.000059042 6 7 -0.000042859 -0.000039142 0.000097321 7 7 0.000044671 0.000100779 -0.000067331 8 7 0.000075691 -0.000073009 -0.000045046 9 7 0.000014854 -0.000070389 0.000099216 10 6 -0.000112822 -0.000076634 -0.000017435 11 6 0.000013623 -0.000020655 -0.000020858 12 6 -0.000076040 -0.000028158 0.000033391 13 6 0.000019149 0.000071540 -0.000062154 14 6 -0.000128481 -0.000060352 -0.000019557 15 6 0.000055028 0.000006402 -0.000008603 16 6 -0.000014181 0.000136523 0.000028405 17 6 0.000009922 0.000102654 0.000006987 18 6 -0.000018322 -0.000036232 -0.000035615 19 6 0.000016316 0.000120946 -0.000174346 20 6 -0.000022302 -0.000007552 -0.000006872 21 6 -0.000039445 0.000027718 0.000036015 22 6 -0.000001139 -0.000014344 0.000062523 23 6 -0.000058222 -0.000024462 0.000044628 24 6 0.000087733 -0.000042275 -0.000013969 25 6 0.000031684 -0.000000321 -0.000017234 26 6 -0.000026614 0.000038940 0.000047305 27 6 0.000001682 0.000028175 -0.000033626 28 6 -0.000021169 0.000005627 0.000045278 29 6 -0.000053195 0.000001040 0.000027944 30 6 -0.000003119 0.000017524 -0.000039279 31 6 -0.000002136 0.000004511 0.000043078 32 1 -0.000011877 -0.000001369 -0.000001732 33 1 -0.000020913 -0.000001184 0.000025932 34 1 0.000032306 -0.000008268 0.000000982 35 1 -0.000003840 -0.000061671 0.000011057 36 1 -0.000001076 0.000007064 0.000004682 37 1 0.000012513 -0.000016901 -0.000001977 38 1 -0.000015661 0.000004453 -0.000010129 39 1 -0.000006326 0.000003767 -0.000011468 40 1 0.000000597 -0.000001820 0.000011662 41 1 0.000007873 -0.000014235 -0.000009289 42 1 -0.000002320 0.000007229 -0.000009520 43 1 0.000011762 0.000000187 -0.000004694 44 1 0.000021897 -0.000018242 0.000048221 45 1 -0.000000018 0.000010778 -0.000018266 46 1 -0.000014811 -0.000019204 -0.000006152 47 1 0.000006797 0.000021211 -0.000000472 48 1 -0.000004213 0.000011029 0.000008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174346 RMS 0.000046360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120384 RMS 0.000029018 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.32D-06 DEPred=-3.84D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 3.5676D-01 3.4910D-02 Trust test= 8.65D-01 RLast= 1.16D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00285 0.00314 0.00759 0.00945 Eigenvalues --- 0.01083 0.01105 0.01257 0.01500 0.01589 Eigenvalues --- 0.01727 0.01737 0.01794 0.01910 0.02097 Eigenvalues --- 0.02104 0.02151 0.02157 0.02185 0.02186 Eigenvalues --- 0.02202 0.02206 0.02209 0.02213 0.02216 Eigenvalues --- 0.02232 0.02235 0.02246 0.02254 0.02265 Eigenvalues --- 0.02268 0.02369 0.02457 0.02522 0.02551 Eigenvalues --- 0.02948 0.03827 0.04476 0.04705 0.04991 Eigenvalues --- 0.05443 0.05525 0.05618 0.05662 0.05860 Eigenvalues --- 0.07025 0.07871 0.08411 0.09435 0.12686 Eigenvalues --- 0.15628 0.15965 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16048 0.16076 0.16386 0.17501 Eigenvalues --- 0.18599 0.19237 0.20539 0.22031 0.22215 Eigenvalues --- 0.22530 0.23002 0.23393 0.23528 0.23707 Eigenvalues --- 0.24014 0.24461 0.24629 0.24857 0.24994 Eigenvalues --- 0.25001 0.25012 0.25182 0.25628 0.26054 Eigenvalues --- 0.26338 0.28310 0.29033 0.29382 0.30383 Eigenvalues --- 0.30806 0.33053 0.34124 0.34511 0.34542 Eigenvalues --- 0.34596 0.34640 0.34771 0.34999 0.35356 Eigenvalues --- 0.35413 0.35493 0.35516 0.35545 0.35564 Eigenvalues --- 0.35602 0.35747 0.35803 0.36053 0.36637 Eigenvalues --- 0.38525 0.38875 0.39866 0.41927 0.42546 Eigenvalues --- 0.43059 0.43295 0.45442 0.45792 0.46479 Eigenvalues --- 0.46731 0.46857 0.47000 0.47087 0.47357 Eigenvalues --- 0.47860 0.48164 0.48309 0.50282 0.52670 Eigenvalues --- 0.52851 0.53835 0.54176 0.56381 0.59997 Eigenvalues --- 0.64485 0.65720 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.49788800D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24589 0.09512 0.12195 -0.35252 -0.18998 RFO-DIIS coefs: 0.03878 0.02004 0.03025 -0.00954 Iteration 1 RMS(Cart)= 0.00480359 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27727 -0.00000 -0.00007 -0.00003 -0.00011 3.27716 R2 3.24467 -0.00002 -0.00001 -0.00002 -0.00003 3.24464 R3 2.55783 -0.00005 0.00009 -0.00008 0.00001 2.55784 R4 2.53947 0.00007 -0.00021 0.00013 -0.00008 2.53940 R5 2.65576 0.00010 -0.00038 0.00031 -0.00007 2.65569 R6 1.84161 0.00000 -0.00005 0.00003 -0.00002 1.84159 R7 2.54761 -0.00006 0.00022 -0.00036 -0.00014 2.54747 R8 2.54195 0.00000 -0.00006 0.00018 0.00012 2.54207 R9 2.73953 0.00005 -0.00005 0.00008 0.00002 2.73955 R10 2.49368 -0.00002 0.00006 -0.00006 -0.00000 2.49368 R11 2.56895 0.00007 -0.00006 0.00014 0.00009 2.56903 R12 2.49567 -0.00001 0.00022 -0.00031 -0.00008 2.49559 R13 2.45973 0.00005 0.00004 0.00005 0.00009 2.45982 R14 2.61011 0.00001 0.00004 -0.00005 -0.00001 2.61010 R15 2.18809 0.00010 -0.00001 0.00006 0.00005 2.18814 R16 2.04231 -0.00001 0.00011 -0.00012 -0.00002 2.04230 R17 2.04378 -0.00001 0.00002 -0.00003 -0.00001 2.04377 R18 2.92934 0.00002 0.00019 -0.00003 0.00016 2.92950 R19 2.06217 -0.00004 -0.00002 -0.00006 -0.00008 2.06208 R20 2.06255 -0.00002 0.00003 -0.00004 -0.00001 2.06253 R21 2.94732 0.00008 0.00018 0.00015 0.00032 2.94764 R22 2.88010 -0.00000 0.00028 -0.00014 0.00014 2.88024 R23 2.90021 -0.00002 0.00000 -0.00002 -0.00001 2.90020 R24 2.84746 -0.00005 0.00020 -0.00031 -0.00012 2.84734 R25 2.06560 -0.00003 -0.00005 -0.00007 -0.00012 2.06548 R26 2.06364 -0.00000 0.00002 -0.00001 0.00001 2.06365 R27 2.06365 -0.00002 -0.00007 -0.00001 -0.00008 2.06357 R28 2.06414 -0.00001 0.00006 -0.00005 0.00001 2.06415 R29 2.58319 0.00002 -0.00001 0.00006 0.00006 2.58325 R30 2.04067 0.00000 0.00004 -0.00002 0.00002 2.04069 R31 2.78581 0.00003 -0.00007 0.00010 0.00004 2.78585 R32 2.71785 -0.00005 -0.00009 -0.00005 -0.00014 2.71771 R33 2.64750 0.00005 0.00012 0.00003 0.00015 2.64764 R34 2.64638 0.00005 0.00016 -0.00000 0.00016 2.64653 R35 2.61893 0.00002 -0.00015 0.00010 -0.00006 2.61888 R36 2.04979 -0.00002 0.00001 -0.00004 -0.00003 2.04976 R37 2.64558 0.00004 0.00020 -0.00003 0.00017 2.64575 R38 2.04851 -0.00001 0.00005 -0.00003 0.00001 2.04853 R39 2.64381 0.00002 0.00009 -0.00001 0.00008 2.64390 R40 2.62095 0.00001 -0.00014 0.00009 -0.00005 2.62090 R41 2.04875 -0.00000 0.00007 -0.00004 0.00003 2.04878 R42 2.04815 -0.00001 0.00001 -0.00003 -0.00003 2.04812 R43 2.63480 0.00003 -0.00000 0.00001 0.00001 2.63481 R44 2.63602 -0.00003 0.00002 -0.00003 -0.00001 2.63602 R45 2.61996 -0.00001 0.00015 -0.00008 0.00007 2.62003 R46 2.04519 0.00001 -0.00003 0.00005 0.00002 2.04521 R47 2.61808 0.00003 0.00004 0.00003 0.00007 2.61815 R48 2.62930 -0.00003 0.00000 -0.00004 -0.00004 2.62926 R49 2.04709 0.00001 0.00001 0.00002 0.00003 2.04712 R50 2.61673 0.00003 -0.00007 0.00005 -0.00001 2.61672 R51 2.04772 -0.00001 0.00001 -0.00002 -0.00001 2.04771 A1 1.56250 -0.00002 0.00027 -0.00026 0.00000 1.56250 A2 1.86793 0.00006 -0.00055 0.00082 0.00027 1.86819 A3 1.91384 0.00008 -0.00061 0.00075 0.00014 1.91398 A4 2.11199 -0.00009 0.00077 -0.00078 -0.00000 2.11198 A5 2.25533 0.00001 -0.00006 -0.00001 -0.00007 2.25526 A6 1.79102 -0.00008 0.00119 -0.00136 -0.00016 1.79086 A7 1.78739 -0.00009 0.00095 -0.00106 -0.00011 1.78728 A8 1.95462 -0.00005 0.00002 -0.00018 -0.00016 1.95446 A9 2.00600 0.00009 -0.00134 0.00150 0.00016 2.00616 A10 2.12434 -0.00005 0.00065 -0.00080 -0.00015 2.12419 A11 2.15282 -0.00004 0.00068 -0.00070 -0.00002 2.15281 A12 1.92650 0.00000 -0.00019 0.00016 -0.00003 1.92647 A13 2.14335 -0.00002 -0.00011 0.00001 -0.00010 2.14325 A14 2.21330 0.00002 0.00031 -0.00017 0.00014 2.21344 A15 1.94515 -0.00009 -0.00008 -0.00014 -0.00022 1.94493 A16 1.90214 0.00002 0.00010 0.00006 0.00016 1.90229 A17 1.85992 0.00003 0.00038 -0.00021 0.00017 1.86009 A18 1.93222 0.00004 -0.00014 0.00040 0.00025 1.93247 A19 1.91830 0.00002 -0.00004 -0.00012 -0.00015 1.91814 A20 1.90436 -0.00003 -0.00021 -0.00000 -0.00021 1.90415 A21 1.91293 -0.00001 0.00011 -0.00032 -0.00022 1.91271 A22 1.93183 -0.00002 0.00022 -0.00016 0.00006 1.93189 A23 1.86709 0.00003 0.00004 0.00014 0.00018 1.86727 A24 1.91925 0.00003 0.00003 0.00006 0.00009 1.91934 A25 1.90660 -0.00004 -0.00004 0.00004 0.00000 1.90660 A26 1.92535 0.00001 -0.00036 0.00024 -0.00012 1.92523 A27 1.93827 0.00001 -0.00030 0.00015 -0.00015 1.93813 A28 1.92849 -0.00008 0.00044 -0.00098 -0.00054 1.92795 A29 1.88659 0.00004 -0.00029 0.00053 0.00024 1.88682 A30 1.90998 0.00006 0.00016 0.00019 0.00036 1.91034 A31 1.90987 -0.00003 -0.00011 0.00010 -0.00001 1.90985 A32 1.88981 0.00000 0.00010 0.00001 0.00011 1.88991 A33 1.91709 0.00004 -0.00028 0.00036 0.00008 1.91717 A34 1.92453 -0.00003 0.00009 -0.00018 -0.00010 1.92443 A35 1.92899 -0.00002 0.00015 -0.00016 -0.00001 1.92897 A36 1.89987 -0.00001 -0.00000 -0.00004 -0.00004 1.89983 A37 1.89899 0.00000 -0.00005 0.00009 0.00004 1.89903 A38 1.89381 0.00001 0.00010 -0.00006 0.00004 1.89385 A39 1.98770 0.00004 -0.00020 0.00031 0.00011 1.98781 A40 2.13639 0.00001 0.00057 -0.00000 0.00057 2.13696 A41 2.15886 -0.00005 -0.00037 -0.00029 -0.00066 2.15820 A42 1.92595 0.00002 -0.00028 0.00024 -0.00005 1.92591 A43 2.10957 -0.00001 0.00010 -0.00014 -0.00003 2.10954 A44 2.24743 -0.00001 0.00016 -0.00010 0.00006 2.24749 A45 1.99392 0.00001 0.00019 -0.00009 0.00010 1.99402 A46 2.08489 0.00000 -0.00010 0.00005 -0.00006 2.08483 A47 2.20429 -0.00001 -0.00009 0.00005 -0.00004 2.20425 A48 2.11050 0.00000 -0.00008 0.00007 -0.00001 2.11049 A49 2.09091 -0.00001 -0.00005 -0.00002 -0.00008 2.09084 A50 2.08177 0.00001 0.00014 -0.00005 0.00008 2.08185 A51 2.10522 -0.00001 -0.00008 0.00002 -0.00006 2.10516 A52 2.09808 0.00001 0.00010 -0.00001 0.00009 2.09818 A53 2.07973 -0.00000 -0.00002 -0.00001 -0.00003 2.07970 A54 2.08643 -0.00002 -0.00004 -0.00003 -0.00007 2.08636 A55 2.10284 -0.00001 -0.00003 -0.00002 -0.00005 2.10278 A56 2.09388 0.00003 0.00007 0.00006 0.00012 2.09400 A57 2.09025 0.00001 -0.00006 0.00001 -0.00005 2.09020 A58 2.09144 -0.00005 -0.00003 -0.00008 -0.00011 2.09133 A59 2.10148 0.00005 0.00009 0.00007 0.00016 2.10164 A60 2.08676 -0.00004 -0.00003 -0.00008 -0.00011 2.08665 A61 2.09352 0.00003 0.00007 0.00007 0.00013 2.09366 A62 2.10290 0.00000 -0.00003 0.00001 -0.00002 2.10287 A63 2.10465 0.00001 -0.00008 0.00007 -0.00000 2.10464 A64 2.08380 -0.00000 0.00014 -0.00010 0.00004 2.08384 A65 2.09471 -0.00001 -0.00006 0.00003 -0.00004 2.09467 A66 2.10636 0.00003 0.00013 -0.00007 0.00007 2.10643 A67 2.12973 -0.00001 -0.00005 0.00006 0.00001 2.12974 A68 2.04668 -0.00002 -0.00007 -0.00000 -0.00007 2.04661 A69 2.08792 0.00001 0.00007 0.00001 0.00008 2.08799 A70 2.09484 0.00001 -0.00017 0.00008 -0.00009 2.09475 A71 2.10042 -0.00002 0.00010 -0.00009 0.00001 2.10043 A72 2.06800 -0.00001 0.00009 -0.00006 0.00003 2.06803 A73 2.07371 0.00002 0.00003 0.00006 0.00009 2.07380 A74 2.14147 -0.00001 -0.00012 0.00000 -0.00012 2.14135 A75 2.06230 0.00001 0.00007 0.00002 0.00009 2.06239 A76 2.09760 -0.00000 -0.00011 0.00003 -0.00008 2.09752 A77 2.12328 -0.00001 0.00004 -0.00005 -0.00001 2.12328 A78 2.07891 -0.00001 -0.00002 -0.00004 -0.00006 2.07886 A79 2.12377 -0.00001 0.00006 -0.00004 0.00002 2.12379 A80 2.08050 0.00002 -0.00004 0.00008 0.00004 2.08054 A81 2.07862 -0.00003 -0.00006 -0.00000 -0.00006 2.07856 A82 2.05541 0.00001 -0.00001 -0.00001 -0.00002 2.05539 A83 2.14908 0.00002 0.00007 0.00001 0.00008 2.14916 A84 3.14287 -0.00012 0.00069 -0.00233 -0.00164 3.14123 A85 3.14074 0.00008 0.00043 0.00293 0.00336 3.14411 D1 -0.00119 0.00005 0.00116 -0.00018 0.00098 -0.00021 D2 3.11812 0.00004 0.00137 0.00037 0.00175 3.11986 D3 0.00831 -0.00006 -0.00098 -0.00010 -0.00108 0.00723 D4 -3.11220 -0.00002 -0.00026 0.00006 -0.00021 -3.11240 D5 1.23369 0.00001 0.00303 -0.00013 0.00290 1.23659 D6 -0.88618 -0.00000 0.00278 0.00011 0.00289 -0.88329 D7 -2.98435 -0.00002 0.00306 -0.00017 0.00289 -2.98146 D8 0.00636 -0.00002 -0.00055 0.00023 -0.00032 0.00605 D9 3.08564 -0.00002 0.00090 -0.00026 0.00064 3.08628 D10 -0.00750 0.00001 0.00046 -0.00021 0.00025 -0.00725 D11 -3.14082 0.00001 -0.00020 0.00027 0.00007 -3.14075 D12 -3.08014 0.00001 -0.00118 0.00036 -0.00081 -3.08095 D13 0.06973 0.00002 -0.00184 0.00084 -0.00099 0.06874 D14 -1.57125 -0.00000 -0.00114 0.00052 -0.00061 -1.57186 D15 2.57435 -0.00001 -0.00097 0.00008 -0.00089 2.57346 D16 0.52153 -0.00001 -0.00098 0.00017 -0.00082 0.52071 D17 1.49457 -0.00001 0.00061 -0.00005 0.00056 1.49513 D18 -0.64302 -0.00001 0.00077 -0.00050 0.00028 -0.64274 D19 -2.69584 -0.00001 0.00076 -0.00041 0.00035 -2.69549 D20 -0.00339 0.00002 0.00049 -0.00019 0.00029 -0.00310 D21 3.13158 0.00001 -0.00003 0.00019 0.00016 3.13175 D22 -0.00091 -0.00001 -0.00023 0.00008 -0.00015 -0.00106 D23 -3.13576 0.00000 0.00030 -0.00031 -0.00002 -3.13577 D24 0.00499 0.00000 -0.00014 0.00008 -0.00007 0.00492 D25 3.13789 -0.00000 0.00055 -0.00043 0.00012 3.13801 D26 -0.00629 -0.00004 -0.00100 0.00040 -0.00059 -0.00688 D27 -3.12527 -0.00002 -0.00123 -0.00016 -0.00138 -3.12665 D28 0.01308 -0.00001 0.00022 -0.00049 -0.00028 0.01280 D29 3.14143 0.00000 0.00030 -0.00030 0.00000 3.14143 D30 0.94571 0.00002 0.00213 -0.00012 0.00201 0.94772 D31 3.07313 0.00000 0.00249 -0.00049 0.00200 3.07513 D32 -1.09474 0.00001 0.00204 -0.00013 0.00191 -1.09283 D33 3.06590 0.00001 0.00210 0.00014 0.00224 3.06814 D34 -1.08986 -0.00001 0.00246 -0.00023 0.00223 -1.08763 D35 1.02546 0.00000 0.00201 0.00013 0.00214 1.02759 D36 -1.11223 0.00002 0.00173 0.00031 0.00204 -1.11020 D37 1.01519 0.00000 0.00209 -0.00006 0.00203 1.01722 D38 3.13051 0.00001 0.00164 0.00030 0.00194 3.13245 D39 -1.01177 -0.00003 0.00085 0.00011 0.00095 -1.01081 D40 1.11116 0.00000 0.00115 -0.00021 0.00094 1.11210 D41 -3.10700 -0.00002 0.00135 -0.00044 0.00091 -3.10609 D42 -3.12791 -0.00002 0.00055 0.00057 0.00112 -3.12678 D43 -1.00498 0.00001 0.00086 0.00025 0.00111 -1.00387 D44 1.06005 -0.00001 0.00105 0.00003 0.00108 1.06113 D45 1.05123 0.00000 0.00082 0.00033 0.00114 1.05238 D46 -3.10902 0.00003 0.00112 0.00001 0.00113 -3.10789 D47 -1.04399 0.00001 0.00132 -0.00022 0.00110 -1.04290 D48 -0.02148 0.00001 0.00133 -0.00002 0.00131 -0.02017 D49 -3.13135 0.00001 0.00082 0.00014 0.00096 -3.13039 D50 2.04778 -0.00001 0.00146 -0.00029 0.00116 2.04894 D51 -1.06209 -0.00001 0.00095 -0.00014 0.00081 -1.06128 D52 -2.12380 0.00001 0.00124 -0.00004 0.00120 -2.12260 D53 1.04952 0.00001 0.00073 0.00011 0.00085 1.05036 D54 1.01054 -0.00002 -0.00053 0.00063 0.00010 1.01064 D55 3.10434 -0.00002 -0.00065 0.00070 0.00004 3.10439 D56 -1.08498 -0.00004 -0.00037 0.00039 0.00002 -1.08496 D57 -1.12317 0.00003 -0.00100 0.00163 0.00064 -1.12254 D58 0.97063 0.00004 -0.00112 0.00170 0.00058 0.97121 D59 3.06449 0.00002 -0.00084 0.00139 0.00055 3.06504 D60 3.09188 0.00001 -0.00114 0.00144 0.00030 3.09218 D61 -1.09751 0.00001 -0.00127 0.00151 0.00024 -1.09727 D62 0.99636 -0.00000 -0.00099 0.00121 0.00021 0.99657 D63 2.36436 -0.00001 -0.00541 -0.00062 -0.00603 2.35832 D64 -0.80173 -0.00002 -0.00517 -0.00001 -0.00518 -0.80691 D65 -1.77927 -0.00001 -0.00538 -0.00095 -0.00633 -1.78561 D66 1.33783 -0.00002 -0.00515 -0.00034 -0.00548 1.33235 D67 0.30130 -0.00001 -0.00537 -0.00071 -0.00608 0.29522 D68 -2.86479 -0.00002 -0.00513 -0.00010 -0.00523 -2.87002 D69 -0.01373 0.00005 0.00066 0.00035 0.00100 -0.01272 D70 -3.14101 0.00004 0.00057 0.00014 0.00070 -3.14031 D71 3.10465 0.00001 -0.00014 0.00018 0.00004 3.10469 D72 -0.02264 -0.00001 -0.00023 -0.00003 -0.00026 -0.02290 D73 2.85706 -0.00000 0.00082 0.00023 0.00105 2.85811 D74 -0.28575 -0.00000 0.00077 0.00033 0.00110 -0.28465 D75 -0.29951 0.00001 0.00092 0.00045 0.00136 -0.29815 D76 2.84086 0.00001 0.00086 0.00055 0.00141 2.84228 D77 3.12882 0.00000 -0.00012 0.00013 0.00001 3.12883 D78 -0.03145 0.00001 -0.00002 0.00021 0.00019 -0.03126 D79 -0.01156 -0.00000 -0.00007 0.00003 -0.00004 -0.01160 D80 3.11136 0.00000 0.00003 0.00011 0.00014 3.11150 D81 -3.13226 -0.00000 0.00005 -0.00012 -0.00007 -3.13232 D82 0.00141 -0.00000 -0.00001 -0.00006 -0.00007 0.00134 D83 0.00814 -0.00000 0.00000 -0.00002 -0.00002 0.00812 D84 -3.14138 -0.00000 -0.00006 0.00004 -0.00002 -3.14140 D85 0.00698 0.00000 0.00006 0.00004 0.00010 0.00708 D86 3.13925 0.00000 0.00013 -0.00003 0.00010 3.13935 D87 -3.11613 -0.00000 -0.00004 -0.00004 -0.00008 -3.11621 D88 0.01614 -0.00000 0.00003 -0.00011 -0.00007 0.01606 D89 3.13882 -0.00001 0.00012 -0.00025 -0.00013 3.13869 D90 0.00109 -0.00000 0.00001 -0.00012 -0.00011 0.00098 D91 0.00650 -0.00000 0.00005 -0.00018 -0.00013 0.00637 D92 -3.13123 -0.00000 -0.00006 -0.00005 -0.00011 -3.13134 D93 3.14100 0.00001 -0.00018 0.00026 0.00008 3.14108 D94 0.00298 0.00000 -0.00009 0.00014 0.00006 0.00303 D95 -0.00445 0.00000 -0.00008 0.00014 0.00006 -0.00440 D96 3.14071 0.00000 0.00002 0.00002 0.00003 3.14074 D97 -0.00022 -0.00000 0.00007 -0.00007 0.00000 -0.00022 D98 -3.13384 -0.00000 0.00013 -0.00012 0.00001 -3.13383 D99 3.13778 0.00000 -0.00002 0.00005 0.00003 3.13781 D100 0.00417 0.00000 0.00003 -0.00000 0.00003 0.00420 D101 -3.11090 -0.00000 -0.00033 0.00010 -0.00023 -3.11114 D102 0.02582 0.00001 -0.00035 0.00029 -0.00006 0.02576 D103 0.00043 -0.00000 0.00015 -0.00004 0.00011 0.00054 D104 3.13715 0.00001 0.00013 0.00015 0.00028 3.13743 D105 -0.01955 -0.00000 0.00045 -0.00019 0.00027 -0.01928 D106 3.10936 0.00000 0.00017 -0.00002 0.00015 3.10951 D107 -3.13045 -0.00001 -0.00004 -0.00004 -0.00008 -3.13053 D108 -0.00154 0.00000 -0.00032 0.00013 -0.00020 -0.00173 D109 3.14031 0.00000 -0.00012 0.00014 0.00003 3.14034 D110 0.00099 -0.00000 0.00017 -0.00015 0.00002 0.00101 D111 0.00361 -0.00000 -0.00010 -0.00005 -0.00015 0.00346 D112 -3.13571 -0.00001 0.00019 -0.00035 -0.00016 -3.13587 D113 -3.14064 0.00000 -0.00004 -0.00004 -0.00007 -3.14071 D114 0.00042 -0.00000 0.00014 -0.00019 -0.00005 0.00037 D115 -0.00133 0.00000 -0.00032 0.00026 -0.00006 -0.00139 D116 3.13973 0.00000 -0.00014 0.00010 -0.00004 3.13969 D117 0.00024 -0.00000 0.00015 -0.00017 -0.00002 0.00021 D118 3.14063 -0.00000 0.00019 -0.00019 0.00000 3.14063 D119 -3.14082 -0.00000 -0.00003 -0.00001 -0.00004 -3.14086 D120 -0.00042 0.00000 0.00001 -0.00003 -0.00002 -0.00044 D121 3.13028 0.00001 -0.00011 0.00015 0.00004 3.13032 D122 0.00121 0.00000 0.00017 -0.00002 0.00016 0.00137 D123 -0.01015 0.00001 -0.00015 0.00016 0.00002 -0.01013 D124 -3.13922 -0.00000 0.00013 -0.00000 0.00013 -3.13908 Item Value Threshold Converged? Maximum Force 0.000120 0.000002 NO RMS Force 0.000029 0.000001 NO Maximum Displacement 0.023244 0.000006 NO RMS Displacement 0.004806 0.000004 NO Predicted change in Energy=-1.182202D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.966300 7.937907 6.661997 2 9 0 -2.009507 10.807009 2.891437 3 9 0 2.348190 9.526038 -0.058792 4 8 0 1.105989 8.408385 4.441239 5 7 0 1.136809 11.168069 5.058318 6 7 0 2.185465 10.897418 5.861028 7 7 0 2.704273 12.553971 4.415566 8 7 0 -0.483457 7.357711 6.490840 9 7 0 3.714498 4.232383 12.041268 10 6 0 3.098262 11.752663 5.440673 11 6 0 1.464693 12.151933 4.201531 12 6 0 -0.084992 10.391910 5.138569 13 6 0 -0.045082 9.172053 4.182771 14 6 0 -1.331520 8.309230 4.366225 15 6 0 -1.307858 7.081751 3.445301 16 6 0 -1.464569 7.859756 5.798203 17 6 0 -2.197292 7.246947 8.032858 18 6 0 -0.877081 7.010664 7.768475 19 6 0 2.940341 4.705502 11.321822 20 6 0 0.107378 6.424621 8.696206 21 6 0 -0.143707 6.372181 10.073598 22 6 0 0.779634 5.806232 10.938307 23 6 0 1.977241 5.290628 10.428322 24 6 0 2.244516 5.345372 9.056091 25 6 0 1.311543 5.910317 8.199380 26 6 0 0.060936 9.664394 2.744224 27 6 0 1.174036 9.351290 1.965131 28 6 0 1.264754 9.840858 0.671160 29 6 0 0.286735 10.641495 0.103734 30 6 0 -0.828714 10.959891 0.872001 31 6 0 -0.919246 10.469460 2.163781 32 1 0 4.078792 11.804488 5.892190 33 1 0 0.777087 12.537174 3.460949 34 1 0 0.972400 7.973137 5.302876 35 1 0 -2.195824 8.931503 4.120429 36 1 0 -2.754461 7.037910 8.933983 37 1 0 -1.058839 6.791144 10.478004 38 1 0 0.584019 5.768691 12.003884 39 1 0 3.174652 4.944566 8.669280 40 1 0 1.507762 5.950094 7.134212 41 1 0 1.963386 8.732900 2.372374 42 1 0 0.400194 11.003257 -0.911044 43 1 0 -1.627122 11.582314 0.485572 44 1 0 -0.932391 11.038312 4.904446 45 1 0 -0.170304 10.051502 6.172057 46 1 0 -0.419428 6.480991 3.651035 47 1 0 -2.195346 6.467466 3.611039 48 1 0 -1.289905 7.389517 2.397406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.833665 0.000000 3 F 8.714067 5.416111 0.000000 4 O 4.662259 4.226298 4.800259 0.000000 5 N 5.462712 3.837323 5.508950 2.828001 0.000000 6 N 5.995076 5.140471 6.078769 3.062084 1.348063 7 N 7.649176 5.253054 5.414337 4.443090 2.188790 8 N 2.555471 5.213654 7.457717 2.798414 4.381347 9 N 9.343475 12.637616 13.277840 9.055593 10.173977 10 C 7.267936 5.786378 5.980350 4.018982 2.082125 11 C 6.591327 3.949080 5.081953 3.768325 1.345207 12 C 4.079816 2.987586 5.803677 2.416418 1.449710 13 C 4.025319 2.863493 4.883023 1.405332 2.479420 14 C 2.842702 2.978853 5.882318 2.440678 3.839870 15 C 3.718947 3.831008 5.623157 2.928909 5.027546 16 C 1.734198 4.175230 7.184568 2.958059 4.273117 17 C 1.716991 6.256478 9.556697 5.016008 5.944687 18 C 2.539470 6.283321 8.831511 4.117851 5.355812 19 C 8.188456 11.523922 12.373625 8.026121 9.178724 20 C 3.984411 7.575082 9.554580 4.799717 6.065826 21 C 4.696546 8.644787 10.900536 6.118116 7.056436 22 C 6.071481 9.876193 11.714671 7.006398 7.965622 23 C 6.755137 10.155257 11.316176 6.806222 8.005471 24 C 6.293291 9.269797 10.028449 5.654657 7.149335 25 C 4.977409 7.948662 9.074441 4.517325 6.127051 26 C 5.243458 2.369382 3.620439 2.355749 2.962022 27 C 6.418768 3.621064 2.346367 2.650436 3.587461 28 C 7.577148 4.072329 1.343792 4.036171 4.585305 29 C 7.804001 3.615440 2.349523 4.946908 5.054484 30 C 6.872097 2.344306 3.607635 4.795072 4.629457 31 C 5.552759 1.353548 4.062759 3.679187 3.618530 32 H 8.073188 6.860530 6.603068 4.740921 3.123401 33 H 6.738910 3.329103 4.891205 4.256295 2.134347 34 H 4.166750 4.768400 5.749068 0.974529 3.208493 35 H 2.835566 2.250035 6.202212 3.358354 4.121687 36 H 2.452914 7.160546 10.634746 6.079969 6.871751 37 H 4.417622 8.636373 11.406645 6.613961 7.304200 38 H 6.770969 10.730691 12.756885 8.027082 8.814746 39 H 7.120433 9.727652 9.892025 5.844120 7.478224 40 H 4.918498 7.345879 8.076694 3.668340 5.627983 41 H 6.582908 4.511677 2.586060 2.262883 3.718544 42 H 8.836323 4.506000 2.589054 5.989861 6.016897 43 H 7.295432 2.556462 4.508626 5.761164 5.359190 44 H 4.103448 2.294752 6.138641 3.359475 2.078966 45 H 3.539056 3.836135 6.741098 2.706380 2.048336 46 H 4.204171 4.671163 5.540292 2.581892 5.135272 47 H 3.473458 4.402726 6.592894 3.918573 5.940837 48 H 4.614951 3.527201 4.881943 3.309933 5.219852 6 7 8 9 10 6 N 0.000000 7 N 2.258913 0.000000 8 N 4.477648 6.439682 0.000000 9 N 9.217158 11.332286 7.628745 0.000000 10 C 1.319598 1.359473 5.766035 10.025079 0.000000 11 C 2.201647 1.320608 5.658691 11.368481 2.088884 12 C 2.435664 3.602393 3.345710 10.001158 3.475057 13 C 3.281580 4.364689 2.968365 10.014527 4.257050 14 C 4.615446 5.857294 2.477617 10.049341 5.712674 15 C 5.709498 6.854473 3.167191 10.355366 6.724048 16 C 4.749114 6.428575 1.301682 8.885743 6.008492 17 C 6.103388 8.079272 2.308098 7.752690 7.420498 18 C 5.303245 7.402456 1.381207 6.859898 6.611246 19 C 8.290353 10.457083 6.488066 1.157913 9.180160 20 C 5.688813 7.914333 2.466451 5.385783 6.923287 21 C 6.606705 8.850923 3.731334 4.830756 7.805379 22 C 7.326343 9.580312 4.876725 3.508126 8.423779 23 C 7.234613 9.457164 5.082482 2.596062 8.239613 24 C 6.406023 8.585438 4.251100 3.508686 7.406315 25 C 5.576989 7.771427 2.869858 4.832159 6.703420 26 C 3.968431 4.257966 4.433314 11.370588 4.566953 27 C 4.311788 4.313168 5.215715 11.583855 4.642050 28 C 5.375757 4.842909 6.564369 12.912614 5.455732 29 C 6.067710 5.300372 7.222988 13.976086 6.133701 30 C 5.829200 5.251661 6.683282 13.807704 6.076380 31 C 4.846856 4.748222 5.347554 12.567317 5.340880 32 H 2.099627 2.152079 6.398931 9.761181 1.080737 33 H 3.229970 2.150726 6.131562 12.297146 3.150018 34 H 3.214729 4.977022 1.977252 8.180358 4.338559 35 H 5.107857 6.100847 3.320824 10.943186 6.142421 36 H 6.981527 8.980022 3.350922 7.705429 8.287730 37 H 6.978787 9.171932 4.068112 5.637002 8.202003 38 H 8.161076 10.397984 5.835936 3.487340 9.230660 39 H 6.655916 8.730314 4.893938 3.488401 7.535245 40 H 5.153280 7.241123 2.521957 5.647957 6.250405 41 H 4.111589 4.395922 4.983969 10.807801 4.452120 42 H 7.004238 6.007185 8.298116 14.986385 6.941577 43 H 6.625739 5.928739 7.430914 14.699949 6.849182 44 H 3.264342 3.970082 4.032991 10.901765 4.128438 45 H 2.522292 4.196523 2.730604 9.132440 3.756646 46 H 5.583401 6.871907 2.972748 9.619854 6.585399 47 H 6.624080 7.854876 3.466461 10.535208 7.700855 48 H 6.031604 6.833595 4.172238 11.314399 6.895979 11 12 13 14 15 11 C 0.000000 12 C 2.525320 0.000000 13 C 3.340576 1.550224 0.000000 14 C 4.755239 2.547137 1.559822 0.000000 15 C 5.828007 3.914041 2.551045 1.534720 0.000000 16 C 5.436241 2.958066 2.519263 1.506748 2.483143 17 C 7.221363 4.767548 4.812610 3.914358 4.675903 18 C 6.681290 4.356219 4.268618 3.669890 4.345165 19 C 10.407950 8.928634 8.934701 8.922779 9.259230 20 C 7.405842 5.332276 5.286087 4.936690 5.477838 21 C 8.394858 6.365232 6.523101 6.143058 6.767057 22 C 9.280160 7.443990 7.592508 7.342631 7.882240 23 C 9.279716 7.632651 7.626412 7.537166 7.922283 24 C 8.396674 6.800083 6.605678 6.600554 6.864061 25 C 7.413772 5.603887 5.349066 5.237713 5.552908 26 C 3.206576 2.506683 1.524157 2.531065 3.005852 27 C 3.595771 3.569139 2.536987 3.623391 3.674440 28 C 4.224282 4.699278 3.807149 4.768651 4.682613 29 C 4.523378 5.054704 4.348322 5.121235 5.136202 30 C 4.215027 4.367989 3.843390 4.414570 4.678828 31 C 3.558975 3.090527 2.554162 3.112447 3.642785 32 H 3.132500 4.460988 5.182486 6.619432 7.570172 33 H 1.081515 2.856527 3.538506 4.810537 5.840281 34 H 4.349442 2.644908 1.930623 2.509646 3.073228 35 H 4.876180 2.761342 2.165051 1.093006 2.160062 36 H 8.145587 5.725430 5.871057 4.950295 5.676285 37 H 8.631360 6.513330 6.806349 6.303394 7.043108 38 H 10.119194 8.303872 8.552687 8.273902 8.862995 39 H 8.650484 7.263935 6.954645 7.081160 7.207663 40 H 6.860413 5.123396 4.637170 4.613978 4.776654 41 H 3.909513 3.820995 2.739404 3.874448 3.818180 42 H 5.347059 6.099751 5.431255 6.173021 6.105194 43 H 4.867456 5.044363 4.688442 5.085266 5.396017 44 H 2.735004 1.091208 2.188848 2.810139 4.233729 45 H 3.311796 1.091446 2.178617 2.764953 4.189111 46 H 6.001045 4.197606 2.768518 2.164686 1.092037 47 H 6.786585 4.710436 3.502187 2.169930 1.091994 48 H 5.789930 4.240302 2.813281 2.173443 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.430247 0.000000 18 C 2.224426 1.366998 0.000000 19 C 7.737113 6.608441 5.701996 0.000000 20 C 3.595699 2.535302 1.474208 4.227873 0.000000 21 C 4.715565 3.024408 2.501817 3.721187 1.401072 22 C 5.972778 4.402202 3.774016 2.455065 2.421023 23 C 6.315415 5.195398 4.263855 1.438151 2.789723 24 C 5.540150 4.938891 3.765038 2.455025 2.421085 25 C 4.156051 3.758488 2.487271 3.722124 1.400484 26 C 3.861433 6.238051 5.758928 10.317789 6.776752 27 C 4.886650 7.253373 6.585167 10.594851 7.416908 28 C 6.136818 8.538661 7.935322 11.942198 8.798384 29 C 6.575113 8.975765 8.560704 12.966231 9.573127 30 C 5.855136 8.181494 7.947333 12.748409 9.091927 31 C 4.507433 6.816454 6.586170 11.488661 7.751596 32 H 6.804307 8.046295 7.145759 9.009583 7.251041 33 H 5.689114 7.598406 7.199539 11.305224 8.075873 34 H 2.489382 4.245833 3.228949 7.125864 3.828949 35 H 2.120920 4.259675 4.328619 9.803027 5.703238 36 H 3.488892 1.079889 2.209911 6.600960 2.936458 37 H 4.817373 2.735429 2.724476 4.588613 2.160835 38 H 6.861468 5.068529 4.649301 2.673543 3.405609 39 H 6.185773 5.879096 4.636459 2.673581 3.405797 40 H 3.777099 4.027011 2.685996 4.597540 2.150831 41 H 4.924384 7.180555 6.336581 9.862404 6.983105 42 H 7.640218 10.042419 9.638791 13.991322 10.646543 43 H 6.489061 8.722501 8.631525 13.622649 9.850116 44 H 3.344433 5.075568 4.942436 9.812506 6.061741 45 H 2.572672 3.928968 3.506392 8.048348 4.427493 46 H 2.757470 4.790392 4.176519 8.560455 5.072913 47 H 2.693733 4.489997 4.395129 9.430587 5.582409 48 H 3.437594 5.709816 5.400216 10.234457 6.523672 21 22 23 24 25 21 C 0.000000 22 C 1.385849 0.000000 23 C 2.407074 1.400070 0.000000 24 C 2.791642 2.429199 1.399089 0.000000 25 C 2.417387 2.792039 2.407353 1.386922 0.000000 26 C 8.037429 9.085424 9.046955 7.953718 6.739127 27 C 8.738351 9.656132 9.421237 8.214318 7.122153 28 C 10.120342 11.042095 10.789552 9.564329 8.492670 29 C 10.854055 11.874792 11.751029 10.584257 9.432590 30 C 10.304645 11.422675 11.460244 10.389749 9.152562 31 C 8.941720 10.080882 10.174112 9.152573 7.886105 32 H 8.051312 8.504517 8.211174 7.422602 6.908114 33 H 9.087471 10.060640 10.124084 9.229354 8.164166 34 H 5.154468 6.040755 5.871605 4.755002 3.572111 35 H 6.797171 8.068713 8.394043 7.545708 6.169848 36 H 2.925399 4.245489 5.260708 5.279144 4.282931 37 H 1.084685 2.135863 3.387004 3.876112 3.403923 38 H 2.149370 1.084034 2.156852 3.409683 3.876029 39 H 3.875784 3.409849 2.155871 1.084169 2.150501 40 H 3.397866 3.875824 3.392118 2.145253 1.083821 41 H 8.325964 9.129177 8.760578 7.498430 6.507371 42 H 11.933358 12.944503 12.794624 11.608486 10.477042 43 H 11.012549 12.182580 12.305893 11.284627 10.015495 44 H 7.008205 8.167814 8.486167 7.729066 6.495242 45 H 5.362847 6.453049 6.737481 6.024671 4.843069 46 H 6.429399 7.416022 7.286467 6.131953 4.899936 47 H 6.781074 7.935779 8.079033 7.114777 5.801858 48 H 7.827686 8.929545 8.920492 7.810809 6.528282 26 27 28 29 30 26 C 0.000000 27 C 1.394279 0.000000 28 C 2.403729 1.386459 0.000000 29 C 2.824518 2.432433 1.385464 0.000000 30 C 2.444384 2.791691 2.382263 1.391343 0.000000 31 C 1.394920 2.381511 2.718991 2.393278 1.384708 32 H 5.534696 5.466039 6.247704 7.017013 7.071015 33 H 3.046217 3.541878 3.910353 3.886507 3.430608 34 H 3.199659 3.616699 5.002664 5.883991 5.638916 35 H 2.742997 4.022125 4.969908 5.022053 4.066404 36 H 7.289580 8.327648 9.606500 10.010394 9.169842 37 H 8.325912 9.165647 10.529674 11.147253 10.474097 38 H 10.059395 10.675191 12.061368 12.862588 12.363786 39 H 8.190133 8.268452 9.570335 10.684738 10.630552 40 H 5.929698 6.196685 7.547724 8.539775 8.352992 41 H 2.150644 1.082278 2.147042 3.405968 3.873813 42 H 3.907510 3.405908 2.145228 1.083291 2.165951 43 H 3.410200 3.874667 3.380836 2.166516 1.083601 44 H 2.746071 3.990320 4.917525 4.968960 4.034540 45 H 3.457364 4.471664 5.688904 6.114043 5.417497 46 H 3.344713 3.690531 4.796335 5.512876 5.286880 47 H 4.007808 4.730560 5.656409 5.990362 5.436167 48 H 2.668355 3.179060 3.938945 4.280431 3.909877 31 32 33 34 35 31 C 0.000000 32 H 6.376810 0.000000 33 H 2.972479 4.165215 0.000000 34 H 4.434396 4.967516 4.925574 0.000000 35 H 2.797041 7.124885 4.719532 3.514867 0.000000 36 H 7.808916 8.869392 8.524543 5.286689 5.202698 37 H 9.092623 8.518131 9.253461 5.683747 6.803869 38 H 11.008391 9.273462 10.900981 7.064979 8.937548 39 H 9.466042 7.455751 9.514343 5.035358 8.088864 40 H 7.142843 6.513581 7.577359 2.780846 5.629231 41 H 3.371752 5.128226 4.130956 3.185457 4.515990 42 H 3.388275 7.775477 4.648578 6.936992 6.028864 43 H 2.134460 7.863735 3.942695 6.556683 4.534579 44 H 2.799108 5.164747 2.693062 3.630740 2.578680 45 H 4.099010 4.605008 3.798187 2.526034 3.092945 46 H 4.285980 7.320955 6.176175 2.625312 3.062829 47 H 4.442853 8.547062 6.760122 3.894095 2.516140 48 H 3.110951 7.780000 5.648182 3.728323 2.483389 36 37 38 39 40 36 H 0.000000 37 H 2.306519 0.000000 38 H 4.709635 2.464285 0.000000 39 H 6.293373 4.960219 4.302342 0.000000 40 H 4.752796 4.298343 4.959831 2.479121 0.000000 41 H 8.257468 8.865974 10.171292 7.447796 5.534140 42 H 11.072505 12.230335 13.936637 11.669959 9.564899 43 H 9.659096 11.096258 13.090411 11.579715 9.260335 44 H 5.963248 7.008494 8.970532 8.256847 6.067633 45 H 4.836097 5.473628 7.274729 6.595881 4.534666 46 H 5.802764 6.863858 8.443007 6.360880 4.016022 47 H 5.382541 6.967899 8.868653 7.532722 5.137454 48 H 6.707860 8.106016 9.920841 8.077527 5.686494 41 42 43 44 45 41 H 0.000000 42 H 4.287064 0.000000 43 H 4.956907 2.529003 0.000000 44 H 4.484622 5.966316 4.506110 0.000000 45 H 4.552904 7.169493 6.066450 1.778036 0.000000 46 H 3.519073 6.475742 6.123902 4.754297 4.377918 47 H 4.895052 6.910822 6.021054 4.915343 4.848188 48 H 3.519831 5.182798 4.620430 4.441483 4.752648 46 47 48 46 H 0.000000 47 H 1.776420 0.000000 48 H 1.776157 1.772825 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357438 0.0722870 0.0650712 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7991678640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.005466 0.001997 -0.001636 Rot= 1.000000 -0.000053 -0.000043 0.000136 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 53. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2259 856. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 53. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2826 1736. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278641 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003818 0.000009383 -0.000011724 2 9 0.000031243 -0.000036266 -0.000021241 3 9 0.000075467 -0.000021132 -0.000042459 4 8 0.000029262 -0.000061964 0.000039966 5 7 0.000007591 0.000144062 -0.000042309 6 7 0.000008855 -0.000009355 0.000030197 7 7 0.000074333 0.000050441 -0.000026246 8 7 0.000012963 -0.000024159 -0.000003890 9 7 0.000069593 0.000055261 0.000024266 10 6 -0.000037013 -0.000038704 0.000019863 11 6 -0.000026991 -0.000085048 0.000009198 12 6 -0.000056095 -0.000107252 -0.000013531 13 6 -0.000056304 0.000146836 -0.000073317 14 6 -0.000067905 -0.000072043 -0.000035743 15 6 0.000067298 0.000018837 0.000010076 16 6 0.000008488 0.000040390 -0.000003493 17 6 0.000001936 0.000011745 -0.000033049 18 6 0.000014510 -0.000008880 0.000010028 19 6 -0.000101590 -0.000118591 -0.000018776 20 6 0.000011244 -0.000008023 0.000006318 21 6 -0.000016815 0.000003810 -0.000046134 22 6 0.000070340 -0.000030235 0.000033609 23 6 -0.000004587 0.000080620 -0.000011457 24 6 0.000052810 -0.000022594 0.000038071 25 6 -0.000047981 0.000019366 0.000001749 26 6 -0.000026783 -0.000003854 0.000046130 27 6 0.000015256 0.000015339 -0.000038654 28 6 -0.000081210 0.000021004 0.000100057 29 6 -0.000006688 -0.000009321 -0.000005711 30 6 0.000003547 0.000006926 -0.000030113 31 6 -0.000021578 0.000001259 0.000076045 32 1 -0.000001571 0.000008610 -0.000004100 33 1 -0.000017140 0.000010383 0.000022163 34 1 0.000030170 0.000003080 0.000015951 35 1 -0.000012470 -0.000015523 0.000000115 36 1 0.000005490 0.000001931 -0.000005328 37 1 0.000003461 -0.000011340 -0.000006659 38 1 0.000003370 0.000002103 -0.000013339 39 1 -0.000013556 0.000010162 0.000006098 40 1 -0.000011360 0.000004636 0.000003088 41 1 0.000011680 -0.000006001 -0.000011714 42 1 -0.000005934 0.000006040 -0.000000699 43 1 0.000009662 -0.000000440 -0.000004814 44 1 0.000013206 0.000006563 0.000012412 45 1 0.000021655 0.000008658 -0.000005623 46 1 -0.000020788 -0.000013468 -0.000011038 47 1 -0.000015417 0.000004042 0.000001352 48 1 0.000000166 0.000012707 0.000014408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146836 RMS 0.000038959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142231 RMS 0.000020603 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -8.18D-07 DEPred=-1.18D-06 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 3.5676D-01 5.3348D-02 Trust test= 6.92D-01 RLast= 1.78D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00118 0.00288 0.00310 0.00765 0.00983 Eigenvalues --- 0.01078 0.01107 0.01256 0.01562 0.01622 Eigenvalues --- 0.01738 0.01794 0.01866 0.02095 0.02101 Eigenvalues --- 0.02136 0.02155 0.02160 0.02185 0.02186 Eigenvalues --- 0.02203 0.02207 0.02209 0.02216 0.02219 Eigenvalues --- 0.02233 0.02243 0.02254 0.02265 0.02268 Eigenvalues --- 0.02365 0.02452 0.02519 0.02547 0.02618 Eigenvalues --- 0.03054 0.04388 0.04561 0.04870 0.05188 Eigenvalues --- 0.05464 0.05607 0.05663 0.05821 0.05873 Eigenvalues --- 0.07029 0.07900 0.08193 0.09445 0.12685 Eigenvalues --- 0.15642 0.15943 0.15985 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16026 0.16106 0.16448 0.17321 Eigenvalues --- 0.18618 0.19215 0.20587 0.22028 0.22182 Eigenvalues --- 0.22505 0.22930 0.23406 0.23561 0.23825 Eigenvalues --- 0.24163 0.24503 0.24651 0.24834 0.24986 Eigenvalues --- 0.25004 0.25007 0.25205 0.25419 0.25932 Eigenvalues --- 0.26528 0.28448 0.29033 0.29577 0.30602 Eigenvalues --- 0.31037 0.33013 0.34195 0.34496 0.34546 Eigenvalues --- 0.34613 0.34695 0.34726 0.35034 0.35361 Eigenvalues --- 0.35399 0.35493 0.35529 0.35547 0.35596 Eigenvalues --- 0.35617 0.35748 0.35793 0.36060 0.36766 Eigenvalues --- 0.38105 0.39408 0.39830 0.41912 0.42549 Eigenvalues --- 0.43157 0.43295 0.45127 0.45790 0.46626 Eigenvalues --- 0.46723 0.46912 0.46983 0.47215 0.47468 Eigenvalues --- 0.47788 0.48124 0.49868 0.50845 0.52704 Eigenvalues --- 0.52948 0.53809 0.54203 0.56704 0.60086 Eigenvalues --- 0.64492 0.66095 1.29563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.38898579D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82706 0.62047 -0.07889 -0.17132 -0.20469 RFO-DIIS coefs: -0.12053 0.06074 0.03030 0.03182 0.00505 Iteration 1 RMS(Cart)= 0.00244946 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27716 -0.00002 0.00009 -0.00013 -0.00004 3.27712 R2 3.24464 -0.00000 -0.00008 0.00005 -0.00002 3.24462 R3 2.55784 -0.00005 -0.00000 -0.00003 -0.00003 2.55780 R4 2.53940 0.00009 -0.00008 0.00010 0.00002 2.53942 R5 2.65569 0.00009 -0.00021 0.00025 0.00003 2.65573 R6 1.84159 0.00001 -0.00009 0.00008 -0.00001 1.84158 R7 2.54747 0.00001 0.00023 -0.00026 -0.00003 2.54744 R8 2.54207 -0.00005 -0.00007 0.00009 0.00001 2.54209 R9 2.73955 0.00006 0.00014 -0.00007 0.00008 2.73963 R10 2.49368 -0.00001 0.00002 -0.00004 -0.00001 2.49367 R11 2.56903 0.00002 0.00002 0.00004 0.00006 2.56909 R12 2.49559 0.00006 0.00026 -0.00025 0.00002 2.49560 R13 2.45982 0.00003 0.00003 0.00002 0.00005 2.45988 R14 2.61010 0.00000 0.00009 -0.00008 0.00001 2.61011 R15 2.18814 0.00004 0.00004 -0.00000 0.00004 2.18817 R16 2.04230 -0.00000 0.00010 -0.00010 -0.00000 2.04229 R17 2.04377 -0.00000 0.00001 -0.00001 -0.00000 2.04376 R18 2.92950 -0.00002 0.00035 -0.00029 0.00006 2.92956 R19 2.06208 -0.00001 -0.00009 0.00004 -0.00005 2.06204 R20 2.06253 -0.00001 -0.00005 0.00003 -0.00002 2.06251 R21 2.94764 0.00003 0.00021 -0.00001 0.00020 2.94784 R22 2.88024 -0.00007 0.00026 -0.00029 -0.00003 2.88021 R23 2.90020 -0.00003 -0.00001 -0.00004 -0.00005 2.90015 R24 2.84734 -0.00003 0.00024 -0.00029 -0.00006 2.84728 R25 2.06548 0.00000 -0.00010 0.00004 -0.00005 2.06543 R26 2.06365 -0.00001 0.00001 -0.00003 -0.00001 2.06364 R27 2.06357 0.00001 -0.00010 0.00008 -0.00002 2.06354 R28 2.06415 -0.00001 0.00008 -0.00008 -0.00000 2.06415 R29 2.58325 0.00001 -0.00001 0.00003 0.00002 2.58327 R30 2.04069 -0.00001 0.00006 -0.00006 0.00000 2.04070 R31 2.78585 0.00002 -0.00005 0.00008 0.00004 2.78588 R32 2.71771 0.00001 -0.00016 0.00010 -0.00006 2.71765 R33 2.64764 -0.00002 0.00020 -0.00014 0.00005 2.64770 R34 2.64653 -0.00004 0.00026 -0.00021 0.00005 2.64658 R35 2.61888 0.00005 -0.00014 0.00015 0.00001 2.61888 R36 2.04976 -0.00001 -0.00001 -0.00001 -0.00002 2.04973 R37 2.64575 -0.00005 0.00027 -0.00022 0.00005 2.64579 R38 2.04853 -0.00001 0.00004 -0.00005 -0.00001 2.04852 R39 2.64390 -0.00002 0.00015 -0.00012 0.00003 2.64392 R40 2.62090 0.00005 -0.00015 0.00016 0.00001 2.62091 R41 2.04878 -0.00002 0.00007 -0.00008 -0.00000 2.04878 R42 2.04812 -0.00001 -0.00000 -0.00001 -0.00002 2.04811 R43 2.63481 0.00002 0.00004 -0.00002 0.00002 2.63483 R44 2.63602 -0.00004 0.00001 -0.00004 -0.00004 2.63598 R45 2.62003 -0.00004 0.00011 -0.00012 -0.00000 2.62002 R46 2.04521 0.00001 -0.00001 0.00003 0.00002 2.04523 R47 2.61815 0.00000 0.00008 -0.00004 0.00004 2.61819 R48 2.62926 -0.00001 -0.00004 0.00001 -0.00003 2.62923 R49 2.04712 0.00000 0.00003 -0.00001 0.00002 2.04714 R50 2.61672 0.00003 -0.00002 0.00004 0.00002 2.61674 R51 2.04771 -0.00001 0.00000 -0.00001 -0.00001 2.04770 A1 1.56250 -0.00002 0.00024 -0.00025 -0.00001 1.56249 A2 1.86819 0.00004 -0.00073 0.00091 0.00018 1.86838 A3 1.91398 0.00001 -0.00050 0.00053 0.00003 1.91401 A4 2.11198 -0.00005 0.00041 -0.00050 -0.00009 2.11189 A5 2.25526 0.00004 0.00012 -0.00006 0.00007 2.25533 A6 1.79086 -0.00001 0.00101 -0.00103 -0.00002 1.79084 A7 1.78728 -0.00004 0.00077 -0.00082 -0.00004 1.78724 A8 1.95446 -0.00001 -0.00007 0.00001 -0.00007 1.95439 A9 2.00616 0.00002 -0.00112 0.00115 0.00003 2.00620 A10 2.12419 -0.00000 0.00055 -0.00057 -0.00002 2.12417 A11 2.15281 -0.00002 0.00057 -0.00058 -0.00001 2.15279 A12 1.92647 0.00001 -0.00016 0.00016 0.00000 1.92647 A13 2.14325 -0.00002 -0.00016 0.00006 -0.00010 2.14315 A14 2.21344 0.00001 0.00032 -0.00023 0.00010 2.21353 A15 1.94493 -0.00002 -0.00007 -0.00006 -0.00013 1.94480 A16 1.90229 -0.00000 0.00029 -0.00021 0.00009 1.90238 A17 1.86009 -0.00001 0.00021 -0.00023 -0.00001 1.86007 A18 1.93247 0.00002 0.00002 0.00015 0.00017 1.93264 A19 1.91814 0.00001 -0.00011 0.00007 -0.00004 1.91810 A20 1.90415 -0.00000 -0.00035 0.00027 -0.00008 1.90407 A21 1.91271 -0.00002 0.00013 -0.00024 -0.00011 1.91261 A22 1.93189 -0.00000 -0.00000 0.00001 0.00001 1.93190 A23 1.86727 0.00002 0.00001 0.00007 0.00008 1.86735 A24 1.91934 0.00003 0.00007 0.00003 0.00010 1.91944 A25 1.90660 -0.00000 0.00004 -0.00006 -0.00001 1.90659 A26 1.92523 -0.00002 -0.00025 0.00018 -0.00007 1.92516 A27 1.93813 0.00001 -0.00030 0.00025 -0.00005 1.93808 A28 1.92795 -0.00004 0.00025 -0.00051 -0.00026 1.92769 A29 1.88682 0.00001 -0.00009 0.00019 0.00010 1.88692 A30 1.91034 0.00003 0.00036 -0.00011 0.00025 1.91059 A31 1.90985 -0.00002 -0.00022 0.00017 -0.00005 1.90980 A32 1.88991 0.00001 -0.00001 0.00002 0.00001 1.88992 A33 1.91717 0.00004 -0.00014 0.00029 0.00015 1.91732 A34 1.92443 -0.00002 -0.00003 -0.00008 -0.00010 1.92433 A35 1.92897 -0.00003 0.00009 -0.00017 -0.00008 1.92889 A36 1.89983 -0.00001 0.00002 -0.00003 -0.00001 1.89983 A37 1.89903 0.00000 0.00003 0.00002 0.00005 1.89907 A38 1.89385 0.00001 0.00003 -0.00003 -0.00000 1.89385 A39 1.98781 0.00002 -0.00016 0.00021 0.00005 1.98786 A40 2.13696 -0.00002 0.00023 -0.00008 0.00015 2.13711 A41 2.15820 0.00000 -0.00006 -0.00013 -0.00019 2.15801 A42 1.92591 0.00003 -0.00028 0.00028 0.00001 1.92592 A43 2.10954 -0.00001 0.00013 -0.00014 -0.00002 2.10952 A44 2.24749 -0.00002 0.00015 -0.00015 -0.00000 2.24749 A45 1.99402 -0.00002 0.00027 -0.00025 0.00002 1.99404 A46 2.08483 0.00001 -0.00013 0.00012 -0.00001 2.08482 A47 2.20425 0.00001 -0.00014 0.00013 -0.00001 2.20424 A48 2.11049 0.00002 -0.00009 0.00012 0.00003 2.11052 A49 2.09084 -0.00000 -0.00010 0.00005 -0.00005 2.09079 A50 2.08185 -0.00002 0.00018 -0.00017 0.00002 2.08187 A51 2.10516 0.00001 -0.00012 0.00010 -0.00001 2.10515 A52 2.09818 -0.00001 0.00017 -0.00014 0.00003 2.09821 A53 2.07970 -0.00000 -0.00005 0.00003 -0.00002 2.07968 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-0.00001 -0.00009 0.00043 0.00033 -3.12645 D43 -1.00387 0.00001 0.00034 0.00010 0.00044 -1.00343 D44 1.06113 -0.00000 0.00042 -0.00006 0.00037 1.06149 D45 1.05238 -0.00001 -0.00003 0.00036 0.00033 1.05271 D46 -3.10789 0.00001 0.00040 0.00004 0.00044 -3.10745 D47 -1.04290 -0.00000 0.00049 -0.00012 0.00036 -1.04254 D48 -0.02017 -0.00001 0.00013 -0.00030 -0.00017 -0.02034 D49 -3.13039 -0.00001 -0.00052 0.00018 -0.00034 -3.13073 D50 2.04894 -0.00002 0.00031 -0.00057 -0.00026 2.04868 D51 -1.06128 -0.00002 -0.00034 -0.00009 -0.00043 -1.06171 D52 -2.12260 -0.00000 0.00026 -0.00045 -0.00019 -2.12279 D53 1.05036 -0.00000 -0.00039 0.00003 -0.00036 1.05001 D54 1.01064 -0.00000 0.00030 0.00032 0.00062 1.01127 D55 3.10439 0.00000 0.00022 0.00042 0.00064 3.10503 D56 -1.08496 -0.00001 0.00029 0.00023 0.00052 -1.08444 D57 -1.12254 0.00002 -0.00007 0.00088 0.00081 -1.12173 D58 0.97121 0.00002 -0.00015 0.00098 0.00083 0.97204 D59 3.06504 0.00001 -0.00007 0.00078 0.00071 3.06575 D60 3.09218 0.00000 -0.00014 0.00082 0.00068 3.09286 D61 -1.09727 0.00001 -0.00022 0.00092 0.00070 -1.09657 D62 0.99657 -0.00001 -0.00015 0.00073 0.00058 0.99715 D63 2.35832 -0.00002 -0.00323 0.00008 -0.00315 2.35517 D64 -0.80691 -0.00002 -0.00238 -0.00044 -0.00283 -0.80974 D65 -1.78561 -0.00001 -0.00320 -0.00001 -0.00321 -1.78882 D66 1.33235 -0.00001 -0.00235 -0.00054 -0.00289 1.32946 D67 0.29522 -0.00001 -0.00327 0.00014 -0.00313 0.29209 D68 -2.87002 -0.00001 -0.00242 -0.00038 -0.00280 -2.87282 D69 -0.01272 0.00000 -0.00026 0.00065 0.00039 -0.01234 D70 -3.14031 0.00000 -0.00000 0.00032 0.00032 -3.13999 D71 3.10469 0.00000 -0.00024 0.00027 0.00003 3.10471 D72 -0.02290 0.00000 0.00001 -0.00005 -0.00004 -0.02294 D73 2.85811 0.00001 0.00052 0.00009 0.00061 2.85872 D74 -0.28465 0.00001 0.00047 0.00016 0.00063 -0.28402 D75 -0.29815 0.00001 0.00026 0.00043 0.00068 -0.29746 D76 2.84228 0.00001 0.00021 0.00050 0.00070 2.84298 D77 3.12883 0.00000 -0.00012 0.00017 0.00006 3.12889 D78 -0.03126 0.00000 0.00007 0.00007 0.00014 -0.03111 D79 -0.01160 0.00000 -0.00006 0.00010 0.00004 -0.01156 D80 3.11150 0.00000 0.00013 0.00000 0.00013 3.11162 D81 -3.13232 -0.00000 0.00005 -0.00011 -0.00006 -3.13239 D82 0.00134 -0.00000 -0.00003 -0.00002 -0.00005 0.00129 D83 0.00812 -0.00000 -0.00000 -0.00004 -0.00005 0.00807 D84 -3.14140 -0.00000 -0.00008 0.00005 -0.00004 -3.14143 D85 0.00708 -0.00000 0.00007 -0.00009 -0.00002 0.00706 D86 3.13935 -0.00000 0.00016 -0.00013 0.00004 3.13939 D87 -3.11621 -0.00000 -0.00012 0.00002 -0.00011 -3.11631 D88 0.01606 -0.00000 -0.00003 -0.00002 -0.00005 0.01601 D89 3.13869 0.00001 0.00012 -0.00004 0.00008 3.13877 D90 0.00098 0.00000 -0.00000 0.00001 0.00001 0.00099 D91 0.00637 0.00000 0.00002 0.00000 0.00003 0.00640 D92 -3.13134 0.00000 -0.00010 0.00005 -0.00005 -3.13139 D93 3.14108 -0.00001 -0.00019 0.00009 -0.00009 3.14099 D94 0.00303 -0.00000 -0.00005 -0.00001 -0.00006 0.00297 D95 -0.00440 -0.00000 -0.00007 0.00005 -0.00002 -0.00441 D96 3.14074 -0.00000 0.00007 -0.00005 0.00001 3.14076 D97 -0.00022 0.00000 0.00007 -0.00003 0.00004 -0.00018 D98 -3.13383 0.00000 0.00014 -0.00012 0.00003 -3.13381 D99 3.13781 -0.00000 -0.00006 0.00007 0.00001 3.13782 D100 0.00420 -0.00000 0.00001 -0.00002 -0.00001 0.00419 D101 -3.11114 0.00000 -0.00020 0.00013 -0.00007 -3.11121 D102 0.02576 0.00000 -0.00020 0.00021 0.00001 0.02577 D103 0.00054 0.00000 0.00042 -0.00033 0.00009 0.00062 D104 3.13743 0.00000 0.00042 -0.00026 0.00017 3.13760 D105 -0.01928 -0.00001 0.00044 -0.00047 -0.00003 -0.01931 D106 3.10951 0.00000 0.00001 0.00005 0.00007 3.10958 D107 -3.13053 -0.00001 -0.00020 -0.00000 -0.00020 -3.13072 D108 -0.00173 0.00000 -0.00062 0.00052 -0.00010 -0.00183 D109 3.14034 -0.00000 -0.00021 0.00020 -0.00001 3.14033 D110 0.00101 -0.00000 0.00007 -0.00012 -0.00005 0.00096 D111 0.00346 -0.00000 -0.00021 0.00013 -0.00009 0.00337 D112 -3.13587 -0.00000 0.00007 -0.00020 -0.00013 -3.13600 D113 -3.14071 -0.00000 -0.00011 0.00008 -0.00003 -3.14074 D114 0.00037 -0.00000 0.00015 -0.00019 -0.00004 0.00033 D115 -0.00139 0.00000 -0.00039 0.00041 0.00001 -0.00138 D116 3.13969 0.00000 -0.00014 0.00014 0.00001 3.13970 D117 0.00021 -0.00000 0.00021 -0.00022 -0.00002 0.00020 D118 3.14063 0.00000 0.00022 -0.00022 0.00000 3.14063 D119 -3.14086 0.00000 -0.00006 0.00005 -0.00001 -3.14087 D120 -0.00044 0.00000 -0.00004 0.00005 0.00001 -0.00044 D121 3.13032 0.00001 -0.00011 0.00027 0.00016 3.13048 D122 0.00137 -0.00000 0.00031 -0.00025 0.00006 0.00143 D123 -0.01013 0.00001 -0.00012 0.00027 0.00014 -0.00998 D124 -3.13908 -0.00000 0.00029 -0.00025 0.00004 -3.13904 Item Value Threshold Converged? Maximum Force 0.000142 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.011817 0.000006 NO RMS Displacement 0.002450 0.000004 NO Predicted change in Energy=-5.371532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964831 7.942174 6.663452 2 9 0 -2.010092 10.804947 2.890714 3 9 0 2.349619 9.527097 -0.057897 4 8 0 1.106848 8.409510 4.442237 5 7 0 1.135607 11.169870 5.057463 6 7 0 2.184743 10.900587 5.859980 7 7 0 2.701594 12.556882 4.413454 8 7 0 -0.483290 7.356666 6.490847 9 7 0 3.713824 4.228605 12.039987 10 6 0 3.096650 11.756371 5.438814 11 6 0 1.462276 12.153646 4.200100 12 6 0 -0.085437 10.392538 5.138581 13 6 0 -0.044616 9.172400 4.183127 14 6 0 -1.330682 8.308784 4.366386 15 6 0 -1.305693 7.080885 3.446101 16 6 0 -1.463919 7.860291 5.798622 17 6 0 -2.196098 7.251147 8.034419 18 6 0 -0.876651 7.011594 7.769104 19 6 0 2.938647 4.700910 11.321075 20 6 0 0.107265 6.424113 8.696530 21 6 0 -0.143081 6.372728 10.074126 22 6 0 0.779774 5.805480 10.938510 23 6 0 1.976125 5.287472 10.427946 24 6 0 2.242695 5.341105 9.055520 25 6 0 1.310189 5.907366 8.199163 26 6 0 0.061481 9.664396 2.744484 27 6 0 1.175057 9.352004 1.965765 28 6 0 1.265704 9.841225 0.671660 29 6 0 0.287081 10.640798 0.103729 30 6 0 -0.828854 10.958449 0.871570 31 6 0 -0.919274 10.468332 2.163491 32 1 0 4.077302 11.809256 5.889940 33 1 0 0.773947 12.537905 3.459683 34 1 0 0.973174 7.973975 5.303707 35 1 0 -2.195301 8.930265 4.119822 36 1 0 -2.752973 7.044163 8.936202 37 1 0 -1.057224 6.793438 10.478924 38 1 0 0.584714 5.768733 12.004212 39 1 0 3.171840 4.938431 8.668272 40 1 0 1.505778 5.946311 7.133857 41 1 0 1.964812 8.734361 2.373381 42 1 0 0.400484 11.002334 -0.911146 43 1 0 -1.627707 11.580020 0.484704 44 1 0 -0.933628 11.037995 4.904835 45 1 0 -0.169842 10.052321 6.172195 46 1 0 -0.417344 6.480395 3.652930 47 1 0 -2.193200 6.466501 3.611285 48 1 0 -1.286856 7.388232 2.398099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.831206 0.000000 3 F 8.713891 5.416114 0.000000 4 O 4.661628 4.226187 4.800488 0.000000 5 N 5.459928 3.837108 5.508125 2.828236 0.000000 6 N 5.992987 5.140266 6.077411 3.062241 1.348047 7 N 7.646332 5.252428 5.412621 4.443505 2.188805 8 N 2.555516 5.213706 7.458029 2.798897 4.383599 9 N 9.343562 12.638065 13.277571 9.055501 10.177622 10 C 7.265631 5.785918 5.978424 4.019199 2.082091 11 C 6.588163 3.948522 5.081011 3.768756 1.345214 12 C 4.076815 2.987857 5.803609 2.416369 1.449750 13 C 4.024068 2.863327 4.883079 1.405350 2.479370 14 C 2.842773 2.978260 5.882447 2.440789 3.840049 15 C 3.721009 3.830570 5.623456 2.928802 5.027547 16 C 1.734178 4.174354 7.184715 2.958085 4.273192 17 C 1.716979 6.254741 9.556624 5.015479 5.942971 18 C 2.539476 6.282747 8.831677 4.117825 5.356626 19 C 8.188424 11.524768 12.374168 8.026681 9.183203 20 C 3.984431 7.575118 9.554929 4.799998 6.068155 21 C 4.696608 8.644750 10.900527 6.117923 7.057940 22 C 6.071544 9.876489 11.714769 7.006391 7.968061 23 C 6.755138 10.155900 11.316661 6.806723 8.009441 24 C 6.293320 9.270631 10.029373 5.655762 7.154341 25 C 4.977414 7.949227 9.075347 4.518470 6.131452 26 C 5.242416 2.369315 3.620465 2.355822 2.961431 27 C 6.418299 3.621015 2.346372 2.650634 3.586753 28 C 7.576635 4.072321 1.343801 4.036371 4.584484 29 C 7.803043 3.615416 2.349579 4.947051 5.053652 30 C 6.870678 2.344318 3.607682 4.795174 4.628770 31 C 5.551165 1.353532 4.062776 3.679212 3.617979 32 H 8.071201 6.860056 6.600750 4.741067 3.123363 33 H 6.735231 3.328324 4.890918 4.256745 2.134296 34 H 4.166269 4.768314 5.749225 0.974521 3.209481 35 H 2.835234 2.249320 6.202084 3.358471 4.121887 36 H 2.452895 7.158441 10.634624 6.079318 6.869288 37 H 4.417735 8.636034 11.406317 6.613357 7.304375 38 H 6.771029 10.730905 12.756750 8.026818 8.816637 39 H 7.120428 9.728751 9.893328 5.845678 7.484318 40 H 4.918445 7.346561 8.078083 3.670329 5.633294 41 H 6.582830 4.511632 2.586043 2.263138 3.718008 42 H 8.835410 4.505994 2.589109 5.990024 6.016043 43 H 7.293748 2.556529 4.508662 5.761249 5.358569 44 H 4.099101 2.295598 6.139319 3.359535 2.079043 45 H 3.536385 3.836807 6.740741 2.705831 2.048350 46 H 4.205916 4.671142 5.541545 2.582179 5.135712 47 H 3.476888 4.401688 6.592977 3.918684 5.940881 48 H 4.616892 3.526993 4.881661 3.309279 5.219323 6 7 8 9 10 6 N 0.000000 7 N 2.258956 0.000000 8 N 4.480600 6.442150 0.000000 9 N 9.222035 11.337937 7.628465 0.000000 10 C 1.319591 1.359503 5.768895 10.031134 0.000000 11 C 2.201663 1.320617 5.660722 11.372756 2.088880 12 C 2.435621 3.602463 3.347152 10.002892 3.475034 13 C 3.281540 4.364566 2.968989 10.014850 4.256901 14 C 4.615894 5.857286 2.477486 10.048834 5.712900 15 C 5.709648 6.854244 3.165894 10.353064 6.723965 16 C 4.749727 6.428698 1.301710 8.885539 6.008968 17 C 6.102324 8.077722 2.308129 7.752903 7.419393 18 C 5.304824 7.403678 1.381213 6.859878 6.612888 19 C 8.296260 10.463638 6.487973 1.157932 9.187246 20 C 5.692166 7.917458 2.466465 5.385743 6.926913 21 C 6.609032 8.853200 3.731456 4.830899 7.808047 22 C 7.329770 9.583902 4.876803 3.508338 8.427792 23 C 7.239951 9.462808 5.082423 2.596050 8.245827 24 C 6.412697 8.592253 4.251003 3.508407 7.413869 25 C 5.582910 7.777125 2.869735 4.831938 6.709831 26 C 3.967710 4.257010 4.433693 11.370744 4.565964 27 C 4.310741 4.311930 5.216116 11.583804 4.640644 28 C 5.374527 4.841239 6.564675 12.912539 5.453981 29 C 6.066551 5.298583 7.223176 13.976160 6.131991 30 C 5.828323 5.250142 6.683452 13.807978 6.075029 31 C 4.846215 4.747111 5.347762 12.567616 5.339891 32 H 2.099608 2.152098 6.402003 9.768391 1.080735 33 H 3.229950 2.150782 6.133012 12.300771 3.150033 34 H 3.215960 4.978256 1.977791 8.180246 4.339808 35 H 5.108337 6.100668 3.320987 10.943143 6.142586 36 H 6.979698 8.977617 3.350952 7.705863 8.285814 37 H 6.979518 9.172564 4.068339 5.637214 8.202931 38 H 8.163799 10.400950 5.836040 3.487779 9.233964 39 H 6.663946 8.738730 4.893772 3.487989 7.544492 40 H 5.160292 7.247773 2.521697 5.647662 6.257863 41 H 4.110630 4.395044 4.984453 10.807597 4.450897 42 H 7.003005 6.005255 8.298280 14.986443 6.939732 43 H 6.624952 5.927241 7.431027 14.700334 6.847909 44 H 3.264265 3.970304 4.033662 10.903073 4.128479 45 H 2.522123 4.196563 2.732462 9.133976 3.756542 46 H 5.583907 6.872398 2.970853 9.616643 6.585853 47 H 6.624510 7.854631 3.465266 10.533002 7.700981 48 H 6.031025 6.832594 4.171007 11.311766 6.895050 11 12 13 14 15 11 C 0.000000 12 C 2.525404 0.000000 13 C 3.340485 1.550257 0.000000 14 C 4.755126 2.547341 1.559930 0.000000 15 C 5.827785 3.914149 2.551070 1.534694 0.000000 16 C 5.436064 2.957726 2.519102 1.506718 2.483317 17 C 7.219432 4.765406 4.811708 3.914333 4.677015 18 C 6.681997 4.356197 4.268559 3.669787 4.344794 19 C 10.413032 8.931010 8.935568 8.922535 9.257101 20 C 7.408205 5.333342 5.286488 4.936581 5.476752 21 C 8.396450 6.365673 6.523168 6.143045 6.766378 22 C 9.282844 7.445056 7.592823 7.342572 7.881118 23 C 9.284097 7.634730 7.627176 7.536962 7.920405 24 C 8.402076 6.802910 6.606877 6.600312 6.861740 25 C 7.418333 5.606398 5.350186 5.237480 5.550819 26 C 3.205840 2.506686 1.524143 2.531080 3.005987 27 C 3.594989 3.569079 2.537037 3.623536 3.674710 28 C 4.223247 4.699246 3.807186 4.768710 4.682849 29 C 4.522173 5.054715 4.348300 5.121102 5.136279 30 C 4.213892 4.368101 3.843360 4.414328 4.678791 31 C 3.558067 3.090662 2.554095 3.112177 3.642692 32 H 3.132495 4.460945 5.182318 6.619728 7.570104 33 H 1.081512 2.856543 3.538366 4.810096 5.839875 34 H 4.350497 2.645255 1.930756 2.509665 3.072710 35 H 4.875910 2.761818 2.165198 1.092977 2.159979 36 H 8.142838 5.722699 5.869949 4.950292 5.677779 37 H 8.631532 6.512845 6.806018 6.303505 7.043079 38 H 10.121334 8.304551 8.552799 8.273874 8.862091 39 H 8.657165 7.267451 6.956191 7.080833 7.204823 40 H 6.865846 5.126600 4.638769 4.613641 4.774011 41 H 3.909086 3.820917 2.739500 3.874721 3.818496 42 H 5.345816 6.099768 5.431242 6.172883 6.105276 43 H 4.866334 5.044530 4.688406 5.084945 5.395904 44 H 2.735267 1.091183 2.188984 2.810012 4.233799 45 H 3.311878 1.091434 2.178608 2.765577 4.189413 46 H 6.001512 4.197878 2.768921 2.164766 1.092030 47 H 6.786223 4.710527 3.502186 2.169821 1.091981 48 H 5.789137 4.240225 2.812960 2.173359 1.092302 16 17 18 19 20 16 C 0.000000 17 C 2.430212 0.000000 18 C 2.224404 1.367010 0.000000 19 C 7.737039 6.608436 5.701952 0.000000 20 C 3.595706 2.535322 1.474227 4.227811 0.000000 21 C 4.715654 3.024385 2.501879 3.721143 1.401101 22 C 5.972843 4.402216 3.774068 2.455029 2.421042 23 C 6.315373 5.195424 4.263844 1.438118 2.789693 24 C 5.540097 4.939007 3.765065 2.454982 2.421123 25 C 4.155983 3.758582 2.487276 3.722062 1.400510 26 C 3.861269 6.237294 5.758842 10.318536 6.777049 27 C 4.886737 7.253058 6.585270 10.595506 7.417273 28 C 6.136830 8.538313 7.935377 11.942848 8.798703 29 C 6.574879 8.975063 8.560571 12.966955 9.573349 30 C 5.854718 8.180455 7.947070 12.749236 9.092113 31 C 4.506961 6.815303 6.585876 11.489476 7.751780 32 H 6.804983 8.045538 7.147760 9.017890 7.255199 33 H 5.688475 7.595997 7.199701 11.309549 8.077591 34 H 2.489435 4.245415 3.228964 7.126342 3.829245 35 H 2.120880 4.259519 4.328671 9.803209 5.703408 36 H 3.488858 1.079891 2.209924 6.600985 2.936472 37 H 4.817551 2.735349 2.724577 4.588559 2.160870 38 H 6.861550 5.068503 4.649348 2.673560 3.405619 39 H 6.185663 5.879216 4.636462 2.673604 3.405828 40 H 3.776940 4.027095 2.685952 4.597491 2.150833 41 H 4.924680 7.180560 6.336850 9.862977 6.983548 42 H 7.639988 10.041751 9.638663 13.992049 10.646761 43 H 6.488523 8.721261 8.631170 13.623534 9.850259 44 H 3.343332 5.072311 4.941578 9.814341 6.062040 45 H 2.572779 3.926852 3.506525 8.050544 4.428651 46 H 2.757431 4.791186 4.175646 8.557434 5.071122 47 H 2.694243 4.492192 4.395212 9.428363 5.581547 48 H 3.437695 5.710833 5.399798 10.232110 6.522525 21 22 23 24 25 21 C 0.000000 22 C 1.385854 0.000000 23 C 2.407073 1.400094 0.000000 24 C 2.791726 2.429287 1.399103 0.000000 25 C 2.417445 2.792085 2.407324 1.386926 0.000000 26 C 8.037448 9.085661 9.047591 7.954729 6.740035 27 C 8.738369 9.656306 9.421817 8.215339 7.123135 28 C 10.120351 11.042263 10.790110 9.565286 8.493558 29 C 10.854045 11.874996 11.751614 10.585166 9.433355 30 C 10.304667 11.422961 11.460899 10.390669 9.153282 31 C 8.941733 10.081166 10.174766 9.153500 7.886841 32 H 8.054495 8.509235 8.218400 7.431262 6.915326 33 H 9.088520 10.062724 10.127718 9.233880 8.167880 34 H 5.154310 6.040759 5.872055 4.756026 3.573250 35 H 6.797524 8.069067 8.394233 7.545793 6.169879 36 H 2.925275 4.245453 5.260763 5.279332 4.283086 37 H 1.084672 2.135846 3.386995 3.876185 3.403979 38 H 2.149355 1.084030 2.156908 3.409773 3.876072 39 H 3.875866 3.409946 2.155926 1.084167 2.150498 40 H 3.397904 3.875861 3.392096 2.145252 1.083812 41 H 8.325983 9.129299 8.761118 7.499492 6.508469 42 H 11.933353 12.944709 12.795205 11.609379 10.477786 43 H 11.012585 12.182911 12.306576 11.285520 10.016143 44 H 7.007942 8.168243 8.487634 7.731221 6.496974 45 H 5.363319 6.454083 6.739464 6.027392 4.845590 46 H 6.427952 7.414059 7.283721 6.128765 4.897036 47 H 6.780863 7.934970 8.077143 7.112199 5.799569 48 H 7.826932 8.928308 8.918445 7.808310 6.526098 26 27 28 29 30 26 C 0.000000 27 C 1.394290 0.000000 28 C 2.403752 1.386456 0.000000 29 C 2.824508 2.432421 1.385485 0.000000 30 C 2.444397 2.791700 2.382295 1.391328 0.000000 31 C 1.394900 2.381492 2.718998 2.393252 1.384720 32 H 5.533636 5.464454 6.245692 7.015077 7.069531 33 H 3.045680 3.541560 3.909857 3.885676 3.429574 34 H 3.199739 3.616847 5.002805 5.884084 5.638992 35 H 2.742912 4.022082 4.969731 5.021668 4.065938 36 H 7.288631 8.327217 9.606038 10.009510 9.168541 37 H 8.325590 9.165327 10.529360 11.146928 10.473811 38 H 10.059450 10.675147 12.061330 12.862625 12.363942 39 H 8.191480 8.269847 9.571653 10.685983 10.631779 40 H 5.930999 6.198169 7.549038 8.540851 8.353938 41 H 2.150663 1.082288 2.147033 3.405966 3.873832 42 H 3.907510 3.405902 2.145240 1.083300 2.165935 43 H 3.410216 3.874672 3.380856 2.166492 1.083596 44 H 2.746658 3.990896 4.918240 4.969760 4.035409 45 H 3.457340 4.471382 5.688694 6.114030 5.417748 46 H 3.345506 3.691667 4.797478 5.513801 5.287558 47 H 4.007675 4.730647 5.656339 5.989950 5.435537 48 H 2.668131 3.178731 3.938697 4.280257 3.909796 31 32 33 34 35 31 C 0.000000 32 H 6.375756 0.000000 33 H 2.971572 4.165241 0.000000 34 H 4.434426 4.968769 4.926416 0.000000 35 H 2.796628 7.125128 4.718822 3.515011 0.000000 36 H 7.807496 8.867834 8.521303 5.286183 5.202488 37 H 9.092321 8.519423 9.253206 5.683225 6.804368 38 H 11.008543 9.277414 10.902590 7.064755 8.937974 39 H 9.467270 7.466407 9.520047 5.036760 8.088840 40 H 7.143815 6.521824 7.581836 2.782901 5.629065 41 H 3.371744 5.126771 4.130999 3.185647 4.516079 42 H 3.388260 7.773344 4.647752 6.937098 6.028450 43 H 2.134491 7.862331 3.941571 6.556747 4.534032 44 H 2.799944 5.164755 2.693326 3.630869 2.578873 45 H 4.099320 4.604858 3.798234 2.525921 3.094144 46 H 4.286491 7.321394 6.176563 2.624763 3.062839 47 H 4.442256 8.547309 6.759355 3.893930 2.515700 48 H 3.110816 7.778984 5.647389 3.727384 2.483439 36 37 38 39 40 36 H 0.000000 37 H 2.306170 0.000000 38 H 4.709519 2.464241 0.000000 39 H 6.293592 4.960291 4.302455 0.000000 40 H 4.752967 4.298380 4.959864 2.479115 0.000000 41 H 8.257413 8.865647 10.171162 7.449272 5.535889 42 H 11.071660 12.230020 13.936678 11.671186 9.565935 43 H 9.657538 11.096001 13.090643 11.580895 9.261136 44 H 5.959247 7.007283 8.970599 8.259722 6.069966 45 H 4.833354 5.473178 7.275363 6.599175 4.537821 46 H 5.803960 6.863062 8.441238 6.357165 4.012542 47 H 5.385330 6.968629 8.868197 7.529394 5.134351 48 H 6.709297 8.105938 9.919827 8.074439 5.683779 41 42 43 44 45 41 H 0.000000 42 H 4.287066 0.000000 43 H 4.956921 2.528967 0.000000 44 H 4.485080 5.967140 4.507005 0.000000 45 H 4.552445 7.169485 6.066860 1.777955 0.000000 46 H 3.520266 6.476694 6.124444 4.754527 4.377968 47 H 4.895371 6.910380 6.020246 4.915114 4.848746 48 H 3.519377 5.182659 4.620427 4.441764 4.752777 46 47 48 46 H 0.000000 47 H 1.776399 0.000000 48 H 1.776181 1.772813 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2357882 0.0722622 0.0650718 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7858105292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.002184 0.001023 -0.000847 Rot= 1.000000 -0.000027 -0.000020 0.000054 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2844. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2654 140. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2504 518. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278679 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000011613 0.000041283 -0.000004933 2 9 0.000026591 -0.000010698 -0.000015156 3 9 0.000062507 -0.000014968 -0.000038678 4 8 0.000017435 -0.000047857 0.000022821 5 7 -0.000031926 0.000142349 -0.000013803 6 7 0.000030077 -0.000015923 0.000009119 7 7 0.000061877 0.000025566 -0.000008658 8 7 -0.000008657 0.000008036 0.000009406 9 7 -0.000016453 -0.000008301 0.000004484 10 6 -0.000027698 -0.000013578 0.000018380 11 6 -0.000027325 -0.000093053 0.000016196 12 6 -0.000025504 -0.000125336 -0.000037620 13 6 -0.000083933 0.000144915 -0.000062771 14 6 -0.000021931 -0.000057048 -0.000021996 15 6 0.000059248 0.000020067 0.000021080 16 6 0.000018268 -0.000014591 -0.000016461 17 6 -0.000005546 -0.000024635 -0.000038194 18 6 0.000023315 0.000001896 0.000018978 19 6 0.000056525 0.000010321 0.000005521 20 6 0.000020689 -0.000007957 0.000012485 21 6 0.000000584 0.000002510 -0.000068475 22 6 0.000073312 -0.000036791 -0.000002949 23 6 -0.000067675 0.000016088 0.000001237 24 6 0.000025173 -0.000021244 0.000048969 25 6 -0.000062157 0.000033281 0.000015060 26 6 -0.000015806 -0.000025792 0.000030136 27 6 0.000022455 0.000008317 -0.000026992 28 6 -0.000092036 0.000023265 0.000101160 29 6 0.000019908 -0.000010200 -0.000021785 30 6 0.000005597 -0.000000565 -0.000016078 31 6 -0.000029169 0.000002408 0.000068664 32 1 -0.000000368 0.000011008 -0.000004150 33 1 -0.000009170 0.000015158 0.000013388 34 1 0.000018373 -0.000000178 0.000007789 35 1 -0.000010143 -0.000003173 0.000000711 36 1 0.000006176 0.000000059 -0.000007609 37 1 -0.000002039 -0.000004753 -0.000006910 38 1 0.000007727 -0.000002812 -0.000011265 39 1 -0.000013159 0.000006561 0.000011637 40 1 -0.000011621 0.000007601 -0.000001689 41 1 0.000010035 -0.000000112 -0.000010114 42 1 -0.000006581 0.000004198 0.000004417 43 1 0.000005329 -0.000000639 -0.000004006 44 1 -0.000001847 0.000018284 -0.000012195 45 1 0.000022240 0.000002464 0.000007119 46 1 -0.000016174 -0.000007075 -0.000010335 47 1 -0.000020283 -0.000005781 0.000001894 48 1 0.000002144 0.000007423 0.000012170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144915 RMS 0.000034887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075247 RMS 0.000017206 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -3.81D-07 DEPred=-5.37D-07 R= 7.09D-01 Trust test= 7.09D-01 RLast= 8.97D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00289 0.00305 0.00743 0.00974 Eigenvalues --- 0.01070 0.01108 0.01256 0.01569 0.01641 Eigenvalues --- 0.01741 0.01794 0.01872 0.02094 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02197 Eigenvalues --- 0.02207 0.02209 0.02215 0.02216 0.02233 Eigenvalues --- 0.02243 0.02253 0.02262 0.02268 0.02271 Eigenvalues --- 0.02375 0.02457 0.02501 0.02539 0.02997 Eigenvalues --- 0.03649 0.04449 0.04722 0.05031 0.05466 Eigenvalues --- 0.05577 0.05657 0.05686 0.05857 0.06377 Eigenvalues --- 0.07032 0.08021 0.08518 0.09411 0.12693 Eigenvalues --- 0.15678 0.15722 0.15983 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16008 0.16024 0.16162 0.16410 0.17225 Eigenvalues --- 0.18598 0.19055 0.20800 0.22022 0.22360 Eigenvalues --- 0.22506 0.22886 0.23419 0.23559 0.23776 Eigenvalues --- 0.24305 0.24550 0.24718 0.24815 0.24969 Eigenvalues --- 0.25006 0.25010 0.25193 0.25567 0.25980 Eigenvalues --- 0.26456 0.28623 0.29021 0.29691 0.30631 Eigenvalues --- 0.31395 0.32969 0.34031 0.34492 0.34563 Eigenvalues --- 0.34599 0.34673 0.34820 0.35057 0.35348 Eigenvalues --- 0.35378 0.35493 0.35533 0.35548 0.35571 Eigenvalues --- 0.35631 0.35721 0.35786 0.36074 0.36523 Eigenvalues --- 0.37820 0.39455 0.39981 0.41914 0.42552 Eigenvalues --- 0.43169 0.43336 0.44790 0.45792 0.46685 Eigenvalues --- 0.46720 0.46917 0.46986 0.47236 0.47545 Eigenvalues --- 0.47741 0.48112 0.50094 0.51538 0.52702 Eigenvalues --- 0.53306 0.53747 0.54392 0.56778 0.60247 Eigenvalues --- 0.64483 0.66596 1.29710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.89708219D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29009 -0.05283 0.00514 -0.15092 -0.24660 RFO-DIIS coefs: 0.09992 0.05051 -0.00773 0.00141 0.01100 Iteration 1 RMS(Cart)= 0.00143988 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27712 -0.00002 0.00004 -0.00010 -0.00005 3.27707 R2 3.24462 0.00000 -0.00004 0.00002 -0.00002 3.24460 R3 2.55780 -0.00003 -0.00002 -0.00004 -0.00006 2.55774 R4 2.53942 0.00008 -0.00002 0.00012 0.00009 2.53951 R5 2.65573 0.00006 0.00001 0.00009 0.00010 2.65583 R6 1.84158 0.00000 -0.00006 0.00004 -0.00002 1.84156 R7 2.54744 0.00003 -0.00007 0.00011 0.00004 2.54748 R8 2.54209 -0.00005 0.00008 -0.00014 -0.00006 2.54203 R9 2.73963 0.00004 0.00007 0.00006 0.00012 2.73975 R10 2.49367 -0.00001 -0.00002 -0.00000 -0.00002 2.49364 R11 2.56909 -0.00000 0.00008 -0.00004 0.00004 2.56913 R12 2.49560 0.00005 -0.00005 0.00013 0.00007 2.49568 R13 2.45988 0.00001 0.00002 0.00002 0.00004 2.45992 R14 2.61011 -0.00000 0.00001 0.00000 0.00001 2.61012 R15 2.18817 -0.00001 0.00004 -0.00002 0.00002 2.18819 R16 2.04229 0.00000 -0.00002 0.00002 0.00000 2.04230 R17 2.04376 0.00000 -0.00001 0.00001 -0.00000 2.04376 R18 2.92956 -0.00005 0.00014 -0.00020 -0.00007 2.92949 R19 2.06204 0.00001 -0.00007 0.00007 -0.00000 2.06203 R20 2.06251 0.00000 -0.00003 0.00002 -0.00001 2.06250 R21 2.94784 -0.00001 0.00013 -0.00001 0.00012 2.94796 R22 2.88021 -0.00007 0.00009 -0.00028 -0.00019 2.88002 R23 2.90015 -0.00003 -0.00002 -0.00009 -0.00011 2.90004 R24 2.84728 -0.00003 -0.00011 0.00003 -0.00008 2.84721 R25 2.06543 0.00001 -0.00008 0.00006 -0.00003 2.06540 R26 2.06364 -0.00001 -0.00000 -0.00003 -0.00004 2.06360 R27 2.06354 0.00002 -0.00005 0.00008 0.00002 2.06357 R28 2.06415 -0.00001 0.00001 -0.00003 -0.00002 2.06413 R29 2.58327 0.00000 0.00004 -0.00003 0.00001 2.58328 R30 2.04070 -0.00001 0.00002 -0.00003 -0.00001 2.04069 R31 2.78588 0.00001 0.00003 0.00001 0.00004 2.78592 R32 2.71765 0.00003 -0.00010 0.00011 0.00001 2.71766 R33 2.64770 -0.00005 0.00011 -0.00014 -0.00003 2.64766 R34 2.64658 -0.00006 0.00011 -0.00017 -0.00006 2.64652 R35 2.61888 0.00005 -0.00003 0.00009 0.00007 2.61895 R36 2.04973 -0.00000 -0.00002 0.00001 -0.00002 2.04972 R37 2.64579 -0.00007 0.00011 -0.00018 -0.00007 2.64573 R38 2.04852 -0.00001 0.00001 -0.00003 -0.00003 2.04849 R39 2.64392 -0.00004 0.00006 -0.00010 -0.00003 2.64389 R40 2.62091 0.00004 -0.00003 0.00010 0.00007 2.62098 R41 2.04878 -0.00002 0.00002 -0.00005 -0.00004 2.04874 R42 2.04811 -0.00000 -0.00002 0.00001 -0.00001 2.04810 R43 2.63483 0.00001 0.00003 0.00000 0.00003 2.63486 R44 2.63598 -0.00002 -0.00001 -0.00004 -0.00006 2.63592 R45 2.62002 -0.00005 0.00002 -0.00010 -0.00007 2.61995 R46 2.04523 0.00000 0.00002 0.00000 0.00002 2.04525 R47 2.61819 -0.00001 0.00006 -0.00005 0.00001 2.61820 R48 2.62923 -0.00000 -0.00004 0.00002 -0.00002 2.62920 R49 2.04714 -0.00000 0.00002 -0.00002 0.00001 2.04715 R50 2.61674 0.00002 0.00001 0.00004 0.00005 2.61679 R51 2.04770 -0.00000 -0.00001 -0.00000 -0.00001 2.04769 A1 1.56249 -0.00001 -0.00005 0.00001 -0.00004 1.56245 A2 1.86838 0.00003 0.00016 0.00005 0.00022 1.86859 A3 1.91401 -0.00000 0.00011 -0.00014 -0.00003 1.91398 A4 2.11189 -0.00003 -0.00020 0.00003 -0.00017 2.11172 A5 2.25533 0.00003 0.00009 0.00007 0.00016 2.25548 A6 1.79084 0.00000 -0.00016 0.00019 0.00003 1.79087 A7 1.78724 -0.00002 -0.00012 0.00009 -0.00004 1.78720 A8 1.95439 0.00000 -0.00017 0.00014 -0.00002 1.95437 A9 2.00620 0.00001 0.00017 -0.00018 -0.00001 2.00619 A10 2.12417 0.00001 -0.00011 0.00017 0.00005 2.12423 A11 2.15279 -0.00001 -0.00006 0.00001 -0.00004 2.15275 A12 1.92647 0.00001 -0.00001 0.00004 0.00004 1.92650 A13 2.14315 -0.00001 -0.00009 -0.00000 -0.00009 2.14306 A14 2.21353 -0.00001 0.00009 -0.00004 0.00005 2.21359 A15 1.94480 0.00002 -0.00014 0.00010 -0.00004 1.94475 A16 1.90238 -0.00001 0.00023 -0.00020 0.00003 1.90241 A17 1.86007 -0.00002 -0.00000 -0.00018 -0.00019 1.85989 A18 1.93264 -0.00000 0.00021 -0.00007 0.00014 1.93278 A19 1.91810 0.00000 -0.00013 0.00014 0.00001 1.91811 A20 1.90407 0.00001 -0.00017 0.00021 0.00004 1.90411 A21 1.91261 -0.00000 -0.00014 0.00006 -0.00008 1.91252 A22 1.93190 -0.00002 -0.00020 0.00005 -0.00015 1.93174 A23 1.86735 0.00000 0.00017 -0.00014 0.00003 1.86738 A24 1.91944 0.00001 0.00004 0.00007 0.00011 1.91955 A25 1.90659 -0.00000 0.00008 -0.00006 0.00002 1.90661 A26 1.92516 0.00001 0.00006 0.00001 0.00007 1.92523 A27 1.93808 0.00002 -0.00009 0.00010 0.00001 1.93809 A28 1.92769 -0.00003 -0.00063 0.00033 -0.00029 1.92740 A29 1.88692 0.00000 0.00031 -0.00022 0.00009 1.88701 A30 1.91059 0.00001 0.00030 -0.00009 0.00022 1.91081 A31 1.90980 -0.00001 0.00002 -0.00004 -0.00001 1.90979 A32 1.88992 0.00001 0.00009 -0.00009 -0.00000 1.88992 A33 1.91732 0.00003 0.00010 0.00015 0.00024 1.91756 A34 1.92433 -0.00001 -0.00010 -0.00003 -0.00013 1.92420 A35 1.92889 -0.00002 -0.00004 -0.00012 -0.00015 1.92874 A36 1.89983 -0.00001 -0.00001 0.00001 0.00001 1.89983 A37 1.89907 -0.00000 0.00005 0.00000 0.00005 1.89913 A38 1.89385 0.00001 -0.00000 -0.00001 -0.00002 1.89383 A39 1.98786 0.00001 0.00013 -0.00008 0.00005 1.98791 A40 2.13711 -0.00003 0.00019 -0.00021 -0.00002 2.13709 A41 2.15801 0.00002 -0.00028 0.00027 -0.00002 2.15799 A42 1.92592 0.00002 -0.00001 0.00007 0.00006 1.92597 A43 2.10952 -0.00001 0.00000 -0.00002 -0.00002 2.10951 A44 2.24749 -0.00001 0.00001 -0.00005 -0.00004 2.24746 A45 1.99404 -0.00002 0.00010 -0.00015 -0.00005 1.99399 A46 2.08482 0.00001 -0.00006 0.00008 0.00002 2.08484 A47 2.20424 0.00001 -0.00004 0.00007 0.00003 2.20427 A48 2.11052 0.00002 0.00001 0.00007 0.00008 2.11061 A49 2.09079 -0.00000 -0.00008 0.00004 -0.00004 2.09076 A50 2.08187 -0.00002 0.00006 -0.00011 -0.00005 2.08182 A51 2.10515 0.00001 -0.00004 0.00007 0.00002 2.10517 A52 2.09821 -0.00001 0.00007 -0.00009 -0.00002 2.09819 A53 2.07968 -0.00000 -0.00002 0.00002 -0.00001 2.07968 A54 2.08633 0.00001 -0.00006 0.00006 0.00000 2.08633 A55 2.10276 0.00000 -0.00004 0.00004 -0.00000 2.10276 A56 2.09406 -0.00001 0.00010 -0.00010 0.00000 2.09406 A57 2.09016 0.00002 -0.00006 0.00007 0.00001 2.09017 A58 2.09130 0.00000 -0.00007 0.00006 -0.00001 2.09129 A59 2.10172 -0.00002 0.00013 -0.00013 -0.00000 2.10172 A60 2.08659 0.00001 -0.00009 0.00007 -0.00002 2.08657 A61 2.09373 -0.00001 0.00011 -0.00010 0.00002 2.09374 A62 2.10286 0.00000 -0.00002 0.00002 0.00001 2.10287 A63 2.10466 0.00001 0.00000 0.00004 0.00005 2.10471 A64 2.08382 -0.00002 0.00001 -0.00011 -0.00010 2.08372 A65 2.09467 0.00001 -0.00001 0.00007 0.00005 2.09473 A66 2.10650 0.00001 0.00005 0.00001 0.00006 2.10656 A67 2.12969 -0.00002 0.00001 -0.00010 -0.00009 2.12959 A68 2.04660 0.00001 -0.00005 0.00008 0.00003 2.04662 A69 2.08801 -0.00001 0.00005 -0.00007 -0.00002 2.08799 A70 2.09475 0.00002 -0.00003 0.00011 0.00008 2.09483 A71 2.10041 -0.00001 -0.00002 -0.00003 -0.00005 2.10036 A72 2.06803 -0.00001 0.00002 -0.00004 -0.00003 2.06800 A73 2.07384 -0.00001 0.00006 -0.00005 0.00001 2.07385 A74 2.14131 0.00002 -0.00007 0.00010 0.00002 2.14134 A75 2.06243 -0.00001 0.00006 -0.00006 0.00000 2.06243 A76 2.09750 0.00001 -0.00005 0.00008 0.00002 2.09752 A77 2.12326 -0.00000 -0.00001 -0.00002 -0.00002 2.12324 A78 2.07883 0.00000 -0.00004 0.00003 -0.00001 2.07881 A79 2.12378 -0.00001 0.00000 -0.00004 -0.00004 2.12375 A80 2.08058 0.00001 0.00004 0.00001 0.00005 2.08062 A81 2.07851 0.00000 -0.00004 0.00001 -0.00003 2.07848 A82 2.05542 0.00001 -0.00002 0.00007 0.00004 2.05546 A83 2.14919 -0.00002 0.00006 -0.00008 -0.00002 2.14918 A84 3.14183 -0.00003 0.00034 -0.00053 -0.00019 3.14164 A85 3.14155 0.00003 -0.00056 0.00103 0.00047 3.14202 D1 0.00018 -0.00002 -0.00068 0.00022 -0.00046 -0.00029 D2 3.12054 -0.00001 0.00063 -0.00052 0.00010 3.12064 D3 0.00681 0.00002 0.00055 -0.00014 0.00041 0.00722 D4 -3.11250 0.00000 0.00034 -0.00021 0.00013 -3.11237 D5 1.23717 -0.00001 0.00019 -0.00040 -0.00021 1.23696 D6 -0.88276 -0.00000 0.00036 -0.00056 -0.00020 -0.88296 D7 -2.98090 -0.00001 0.00030 -0.00052 -0.00021 -2.98111 D8 0.00590 0.00000 0.00014 -0.00003 0.00010 0.00600 D9 3.08618 -0.00001 0.00015 -0.00067 -0.00052 3.08566 D10 -0.00713 -0.00000 -0.00005 -0.00002 -0.00008 -0.00721 D11 -3.14059 0.00000 0.00006 0.00010 0.00016 -3.14042 D12 -3.08088 0.00001 -0.00006 0.00069 0.00063 -3.08025 D13 0.06885 0.00002 0.00005 0.00082 0.00087 0.06972 D14 -1.57207 0.00001 -0.00009 0.00022 0.00014 -1.57193 D15 2.57306 0.00000 -0.00041 0.00038 -0.00003 2.57303 D16 0.52037 0.00001 -0.00033 0.00033 0.00000 0.52038 D17 1.49498 -0.00001 -0.00007 -0.00056 -0.00063 1.49435 D18 -0.64308 -0.00001 -0.00039 -0.00041 -0.00080 -0.64388 D19 -2.69577 -0.00001 -0.00031 -0.00045 -0.00076 -2.69653 D20 -0.00296 -0.00001 -0.00018 0.00008 -0.00010 -0.00306 D21 3.13181 -0.00000 0.00005 -0.00008 -0.00002 3.13179 D22 -0.00112 0.00000 0.00015 -0.00009 0.00006 -0.00106 D23 -3.13577 -0.00000 -0.00009 0.00006 -0.00002 -3.13579 D24 0.00489 -0.00000 -0.00005 0.00006 0.00001 0.00490 D25 3.13793 -0.00001 -0.00017 -0.00007 -0.00024 3.13769 D26 -0.00711 0.00001 0.00061 -0.00024 0.00037 -0.00674 D27 -3.12718 0.00001 -0.00072 0.00052 -0.00020 -3.12738 D28 0.01270 0.00000 -0.00017 0.00013 -0.00004 0.01265 D29 3.14139 -0.00000 -0.00032 0.00012 -0.00020 3.14119 D30 0.94857 0.00000 0.00045 -0.00064 -0.00019 0.94838 D31 3.07599 -0.00002 0.00013 -0.00049 -0.00036 3.07563 D32 -1.09200 -0.00000 0.00028 -0.00047 -0.00019 -1.09219 D33 3.06913 0.00000 0.00079 -0.00087 -0.00008 3.06905 D34 -1.08663 -0.00002 0.00047 -0.00073 -0.00026 -1.08689 D35 1.02856 -0.00000 0.00062 -0.00070 -0.00008 1.02848 D36 -1.10922 0.00001 0.00062 -0.00056 0.00006 -1.10915 D37 1.01820 -0.00000 0.00030 -0.00041 -0.00011 1.01810 D38 3.13340 0.00001 0.00045 -0.00039 0.00006 3.13346 D39 -1.01054 -0.00000 0.00030 0.00007 0.00037 -1.01017 D40 1.11248 0.00000 0.00020 0.00025 0.00045 1.11293 D41 -3.10579 -0.00001 0.00013 0.00020 0.00033 -3.10546 D42 -3.12645 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0.00112 3.09398 D61 -1.09657 0.00001 0.00062 0.00057 0.00120 -1.09537 D62 0.99715 -0.00000 0.00053 0.00046 0.00099 0.99814 D63 2.35517 -0.00002 -0.00270 -0.00005 -0.00275 2.35242 D64 -0.80974 -0.00001 -0.00126 -0.00087 -0.00213 -0.81187 D65 -1.78882 -0.00001 -0.00303 0.00024 -0.00279 -1.79161 D66 1.32946 0.00000 -0.00158 -0.00059 -0.00217 1.32728 D67 0.29209 -0.00001 -0.00277 0.00008 -0.00269 0.28940 D68 -2.87282 0.00000 -0.00133 -0.00074 -0.00207 -2.87488 D69 -0.01234 -0.00001 -0.00034 0.00004 -0.00030 -0.01264 D70 -3.13999 -0.00001 -0.00018 0.00005 -0.00013 -3.14012 D71 3.10471 0.00000 -0.00011 0.00012 0.00001 3.10473 D72 -0.02294 0.00001 0.00005 0.00013 0.00018 -0.02276 D73 2.85872 0.00001 0.00060 0.00023 0.00083 2.85955 D74 -0.28402 0.00001 0.00061 0.00020 0.00082 -0.28320 D75 -0.29746 0.00000 0.00043 0.00022 0.00065 -0.29681 D76 2.84298 0.00000 0.00044 0.00019 0.00063 2.84361 D77 3.12889 0.00000 0.00000 0.00009 0.00009 3.12898 D78 -0.03111 0.00000 0.00013 0.00001 0.00014 -0.03098 D79 -0.01156 0.00000 -0.00001 0.00011 0.00010 -0.01146 D80 3.11162 0.00000 0.00011 0.00004 0.00015 3.11177 D81 -3.13239 -0.00000 -0.00003 -0.00003 -0.00006 -3.13245 D82 0.00129 -0.00000 -0.00002 -0.00002 -0.00003 0.00126 D83 0.00807 -0.00000 -0.00001 -0.00006 -0.00007 0.00800 D84 -3.14143 -0.00000 -0.00000 -0.00004 -0.00004 -3.14148 D85 0.00706 -0.00000 0.00003 -0.00007 -0.00004 0.00702 D86 3.13939 -0.00000 0.00007 -0.00011 -0.00004 3.13935 D87 -3.11631 -0.00000 -0.00009 0.00000 -0.00009 -3.11640 D88 0.01601 -0.00000 -0.00005 -0.00004 -0.00009 0.01592 D89 3.13877 -0.00000 0.00002 -0.00009 -0.00007 3.13870 D90 0.00099 -0.00000 -0.00003 -0.00002 -0.00005 0.00094 D91 0.00640 -0.00000 -0.00002 -0.00005 -0.00007 0.00633 D92 -3.13139 -0.00000 -0.00006 0.00002 -0.00005 -3.13143 D93 3.14099 0.00000 -0.00004 0.00015 0.00010 3.14109 D94 0.00297 0.00000 -0.00003 0.00008 0.00005 0.00302 D95 -0.00441 0.00000 0.00000 0.00007 0.00008 -0.00434 D96 3.14076 0.00000 0.00002 0.00001 0.00003 3.14078 D97 -0.00018 -0.00000 0.00002 -0.00003 -0.00001 -0.00019 D98 -3.13381 -0.00000 0.00001 -0.00005 -0.00004 -3.13385 D99 3.13782 0.00000 0.00000 0.00003 0.00003 3.13785 D100 0.00419 0.00000 -0.00001 0.00002 0.00001 0.00420 D101 -3.11121 0.00000 -0.00003 0.00014 0.00011 -3.11110 D102 0.02577 0.00000 0.00004 0.00012 0.00016 0.02592 D103 0.00062 -0.00000 0.00016 -0.00023 -0.00007 0.00056 D104 3.13760 -0.00000 0.00024 -0.00026 -0.00002 3.13758 D105 -0.01931 -0.00000 0.00010 -0.00021 -0.00012 -0.01943 D106 3.10958 -0.00000 -0.00003 -0.00002 -0.00005 3.10953 D107 -3.13072 0.00000 -0.00011 0.00017 0.00006 -3.13067 D108 -0.00183 0.00000 -0.00023 0.00035 0.00012 -0.00171 D109 3.14033 -0.00000 -0.00002 0.00003 0.00001 3.14034 D110 0.00096 -0.00000 -0.00002 -0.00003 -0.00006 0.00090 D111 0.00337 0.00000 -0.00009 0.00005 -0.00004 0.00333 D112 -3.13600 -0.00000 -0.00009 -0.00001 -0.00011 -3.13611 D113 -3.14074 0.00000 -0.00007 0.00014 0.00007 -3.14067 D114 0.00033 -0.00000 -0.00003 -0.00001 -0.00004 0.00029 D115 -0.00138 0.00000 -0.00007 0.00020 0.00013 -0.00125 D116 3.13970 0.00000 -0.00003 0.00005 0.00002 3.13972 D117 0.00020 -0.00000 0.00001 -0.00008 -0.00008 0.00012 D118 3.14063 -0.00000 0.00001 -0.00013 -0.00012 3.14051 D119 -3.14087 0.00000 -0.00003 0.00006 0.00004 -3.14084 D120 -0.00044 -0.00000 -0.00003 0.00002 -0.00001 -0.00045 D121 3.13048 -0.00000 0.00002 -0.00001 0.00001 3.13049 D122 0.00143 -0.00000 0.00014 -0.00019 -0.00005 0.00138 D123 -0.00998 0.00000 0.00002 0.00004 0.00006 -0.00992 D124 -3.13904 -0.00000 0.00014 -0.00015 -0.00000 -3.13904 Item Value Threshold Converged? Maximum Force 0.000075 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.008344 0.000006 NO RMS Displacement 0.001440 0.000004 NO Predicted change in Energy=-2.365751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963560 7.945722 6.664426 2 9 0 -2.010919 10.803544 2.890102 3 9 0 2.350317 9.528520 -0.057494 4 8 0 1.107172 8.410440 4.442470 5 7 0 1.134591 11.170692 5.057280 6 7 0 2.183537 10.901627 5.860150 7 7 0 2.700956 12.557211 4.413012 8 7 0 -0.483008 7.356224 6.490756 9 7 0 3.712701 4.225441 12.039522 10 6 0 3.095640 11.757131 5.438880 11 6 0 1.461614 12.153984 4.199541 12 6 0 -0.086269 10.392927 5.138180 13 6 0 -0.044695 9.172682 4.182952 14 6 0 -1.330248 8.308188 4.366200 15 6 0 -1.304031 7.079864 3.446613 16 6 0 -1.463369 7.860670 5.798708 17 6 0 -2.195130 7.254156 8.035279 18 6 0 -0.876146 7.012581 7.769473 19 6 0 2.938028 4.698672 11.320659 20 6 0 0.107411 6.424198 8.696741 21 6 0 -0.142554 6.373155 10.074401 22 6 0 0.780053 5.805131 10.938596 23 6 0 1.975734 5.285951 10.427745 24 6 0 2.241910 5.339116 9.055242 25 6 0 1.309650 5.906199 8.199106 26 6 0 0.061396 9.664431 2.744329 27 6 0 1.175396 9.352776 1.965892 28 6 0 1.265962 9.841944 0.671803 29 6 0 0.286854 10.640700 0.103542 30 6 0 -0.829442 10.957677 0.871114 31 6 0 -0.919769 10.467647 2.163103 32 1 0 4.076194 11.810132 5.890204 33 1 0 0.773397 12.538051 3.458921 34 1 0 0.973825 7.975074 5.304067 35 1 0 -2.195280 8.928838 4.119050 36 1 0 -2.751803 7.048579 8.937501 37 1 0 -1.056208 6.794691 10.479418 38 1 0 0.585282 5.768698 12.004348 39 1 0 3.170527 4.935513 8.667751 40 1 0 1.504878 5.944864 7.133729 41 1 0 1.965532 8.735710 2.373671 42 1 0 0.400202 11.002224 -0.911346 43 1 0 -1.628600 11.578685 0.483993 44 1 0 -0.934646 11.038069 4.904246 45 1 0 -0.170614 10.052842 6.171837 46 1 0 -0.415946 6.479422 3.654609 47 1 0 -2.191756 6.465589 3.611113 48 1 0 -1.284125 7.386828 2.398529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.829098 0.000000 3 F 8.713594 5.416122 0.000000 4 O 4.660891 4.226024 4.800540 0.000000 5 N 5.456939 3.837407 5.507779 2.828026 0.000000 6 N 5.989727 5.140454 6.077149 3.061762 1.348067 7 N 7.643392 5.253225 5.411223 4.442604 2.188840 8 N 2.555544 5.213755 7.458296 2.799200 4.384250 9 N 9.343694 12.638954 13.278423 9.056390 10.180122 10 C 7.262417 5.786410 5.977653 4.018355 2.082125 11 C 6.585384 3.949279 5.079882 3.768125 1.345185 12 C 4.073946 2.987765 5.803376 2.416312 1.449814 13 C 4.022799 2.863077 4.883040 1.405403 2.479357 14 C 2.842697 2.978083 5.882588 2.440756 3.840176 15 C 3.722642 3.830820 5.623961 2.928491 5.027524 16 C 1.734149 4.173764 7.184777 2.957923 4.272629 17 C 1.716970 6.253394 9.556505 5.015025 5.940941 18 C 2.539523 6.282306 8.831841 4.117828 5.356206 19 C 8.188564 11.525443 12.374780 8.027375 9.185279 20 C 3.984495 7.575160 9.555316 4.800365 6.068771 21 C 4.696698 8.644841 10.900735 6.118088 7.058255 22 C 6.071680 9.876837 11.715090 7.006732 7.968991 23 C 6.755262 10.156441 11.317240 6.807375 8.011217 24 C 6.293434 9.271218 10.030195 5.656707 7.156615 25 C 4.977471 7.949572 9.076102 4.519352 6.133238 26 C 5.241324 2.369244 3.620475 2.355806 2.961471 27 C 6.417707 3.620980 2.346362 2.650677 3.586525 28 C 7.576017 4.072281 1.343850 4.036378 4.584238 29 C 7.802134 3.615411 2.349629 4.947047 5.053620 30 C 6.869410 2.344346 3.607724 4.795151 4.628908 31 C 5.549692 1.353500 4.062816 3.679144 3.618139 32 H 8.067913 6.860524 6.599963 4.740141 3.123408 33 H 6.732725 3.329337 4.889696 4.256283 2.134217 34 H 4.165865 4.768245 5.749283 0.974513 3.209162 35 H 2.834733 2.249183 6.202063 3.358500 4.122405 36 H 2.452872 7.156795 10.634456 6.078788 6.866730 37 H 4.417808 8.635977 11.406346 6.613290 7.304010 38 H 6.771150 10.731235 12.756944 8.027027 8.817314 39 H 7.120511 9.729460 9.894359 5.846841 7.487189 40 H 4.918395 7.346834 8.079049 3.671527 5.635427 41 H 6.582598 4.511630 2.585956 2.263297 3.717709 42 H 8.834558 4.505995 2.589173 5.990033 6.015996 43 H 7.292344 2.556633 4.508677 5.761229 5.358791 44 H 4.096014 2.295679 6.139103 3.359567 2.079122 45 H 3.533149 3.836673 6.740517 2.705722 2.048264 46 H 4.207062 4.671878 5.543367 2.582526 5.136114 47 H 3.479826 4.401183 6.593228 3.918741 5.940874 48 H 4.618521 3.527580 4.881400 3.308138 5.218886 6 7 8 9 10 6 N 0.000000 7 N 2.258958 0.000000 8 N 4.480849 6.442431 0.000000 9 N 9.224665 11.340445 7.628537 0.000000 10 C 1.319579 1.359525 5.768982 10.033724 0.000000 11 C 2.201634 1.320656 5.661248 11.375170 2.088897 12 C 2.435576 3.602585 3.347899 10.004927 3.475056 13 C 3.281350 4.364237 2.969444 10.015933 4.256576 14 C 4.615680 5.857218 2.477457 10.048882 5.712647 15 C 5.709129 6.853844 3.165006 10.351493 6.723322 16 C 4.748801 6.428006 1.301731 8.885626 6.008032 17 C 6.099833 8.075573 2.308102 7.753035 7.416895 18 C 5.303947 7.403000 1.381218 6.859955 6.611921 19 C 8.298378 10.465583 6.487991 1.157942 9.189234 20 C 5.692444 7.917744 2.466503 5.385799 6.927001 21 C 6.608908 8.853216 3.731600 4.830877 7.807763 22 C 7.330393 9.584556 4.876934 3.508259 8.428234 23 C 7.241680 9.464364 5.082452 2.596067 8.247372 24 C 6.415104 8.594296 4.250940 3.508479 7.416054 25 C 5.584684 7.778574 2.869609 4.832018 6.711335 26 C 3.967679 4.256755 4.433950 11.371687 4.565812 27 C 4.310514 4.310932 5.216408 11.584709 4.640032 28 C 5.374366 4.840303 6.564901 12.913430 5.453502 29 C 6.066632 5.298344 7.223363 13.977110 6.132009 30 C 5.828521 5.250454 6.683627 13.808961 6.075350 31 C 4.846339 4.747423 5.347924 12.568555 5.340130 32 H 2.099628 2.152093 6.401897 9.771068 1.080736 33 H 3.229903 2.150847 6.133670 12.303077 3.150061 34 H 3.215173 4.977242 1.978274 8.180926 4.338689 35 H 5.108557 6.101200 3.321142 10.943494 6.142884 36 H 6.976650 8.974888 3.350916 7.706001 8.282717 37 H 6.978575 9.171925 4.068575 5.637150 8.201871 38 H 8.164101 10.401364 5.836195 3.487640 9.234100 39 H 6.667180 8.741486 4.893614 3.488122 7.547562 40 H 5.162565 7.249555 2.521317 5.647805 6.259831 41 H 4.110263 4.393590 4.984849 10.808506 4.449903 42 H 7.003111 6.005019 8.298464 14.987409 6.939787 43 H 6.625244 5.927880 7.431202 14.701359 6.848444 44 H 3.264266 3.970731 4.034474 10.905132 4.128690 45 H 2.521827 4.196576 2.733322 9.136108 3.756360 46 H 5.583692 6.872392 2.969345 9.614204 6.585520 47 H 6.624182 7.854269 3.464880 10.531807 7.700501 48 H 6.030034 6.831682 4.170018 11.309792 6.893883 11 12 13 14 15 11 C 0.000000 12 C 2.525531 0.000000 13 C 3.340270 1.550222 0.000000 14 C 4.755252 2.547464 1.559993 0.000000 15 C 5.827726 3.914170 2.551080 1.534636 0.000000 16 C 5.435569 2.957199 2.518865 1.506676 2.483424 17 C 7.217547 4.763650 4.810982 3.914224 4.677638 18 C 6.681584 4.355955 4.268545 3.669751 4.344506 19 C 10.414979 8.932746 8.936457 8.922516 9.255579 20 C 7.408719 5.334011 5.286927 4.936585 5.475939 21 C 8.396744 6.366161 6.523504 6.143169 6.765799 22 C 9.283713 7.446019 7.593374 7.342687 7.880238 23 C 9.285727 7.636265 7.627991 7.536960 7.919039 24 C 8.404113 6.804762 6.607874 6.600214 6.860074 25 C 7.419868 5.607904 5.351043 5.237345 5.549325 26 C 3.205640 2.506598 1.524044 2.531114 3.006257 27 C 3.594145 3.568911 2.537007 3.623658 3.675081 28 C 4.222410 4.699004 3.807085 4.768783 4.683324 29 C 4.521870 5.054523 4.348171 5.121122 5.136788 30 C 4.214086 4.367963 3.843216 4.414321 4.679302 31 C 3.558343 3.090532 2.553914 3.112136 3.643093 32 H 3.132508 4.460954 5.181948 6.619353 7.569240 33 H 1.081512 2.856658 3.538249 4.810428 5.840177 34 H 4.349851 2.645246 1.930944 2.509844 3.072485 35 H 4.876568 2.762265 2.165308 1.092963 2.159907 36 H 8.140412 5.720539 5.869071 4.950174 5.678633 37 H 8.631240 6.512826 6.806136 6.303745 7.042946 38 H 10.121998 8.305343 8.553257 8.274029 8.861348 39 H 8.659769 7.269659 6.957346 7.080625 7.202790 40 H 6.867642 5.128277 4.639727 4.613292 4.772109 41 H 3.907984 3.820833 2.739608 3.874935 3.818779 42 H 5.345495 6.099563 5.431117 6.172907 6.105827 43 H 4.866795 5.044430 4.688273 5.084948 5.396467 44 H 2.735678 1.091182 2.189052 2.810382 4.234209 45 H 3.311935 1.091429 2.178578 2.765664 4.189281 46 H 6.001903 4.198236 2.769589 2.164878 1.092011 47 H 6.786104 4.710520 3.502174 2.169683 1.091994 48 H 5.788653 4.239950 2.812406 2.173191 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.430141 0.000000 18 C 2.224410 1.367015 0.000000 19 C 7.737084 6.608595 5.702019 0.000000 20 C 3.595747 2.535362 1.474247 4.227857 0.000000 21 C 4.715803 3.024442 2.501942 3.721161 1.401084 22 C 5.972991 4.402344 3.774158 2.455011 2.421075 23 C 6.315424 5.195558 4.263904 1.438125 2.789733 24 C 5.540067 4.939132 3.765098 2.454967 2.421159 25 C 4.155899 3.758632 2.487242 3.722073 1.400479 26 C 3.861049 6.236625 5.758764 10.319264 6.777348 27 C 4.886710 7.252731 6.585354 10.596188 7.417647 28 C 6.136762 8.537950 7.935417 11.943500 8.799026 29 C 6.574707 8.974485 8.560509 12.967658 9.573618 30 C 5.854443 8.179636 7.946906 12.749979 9.092336 31 C 4.506601 6.814361 6.585648 11.490191 7.751967 32 H 6.803924 8.042871 7.146595 9.019874 7.255079 33 H 5.688200 7.594390 7.199491 11.311428 8.078211 34 H 2.489512 4.245176 3.229088 7.126870 3.829638 35 H 2.120832 4.259274 4.328711 9.803485 5.703583 36 H 3.488779 1.079885 2.209904 6.601187 2.936481 37 H 4.817794 2.735337 2.724647 4.588562 2.160836 38 H 6.861725 5.068607 4.649428 2.673537 3.405628 39 H 6.185542 5.879320 4.636451 2.673588 3.405833 40 H 3.776649 4.027046 2.685789 4.597531 2.150739 41 H 4.924829 7.180524 6.337112 9.863672 6.984047 42 H 7.639836 10.041209 9.638617 13.992758 10.647037 43 H 6.488231 8.720346 8.630974 13.624317 9.850467 44 H 3.342974 5.070522 4.941407 9.816105 6.062731 45 H 2.572170 3.924758 3.506195 8.052401 4.429390 46 H 2.757191 4.791240 4.174703 8.555029 5.069521 47 H 2.694878 4.493895 4.395678 9.427289 5.581352 48 H 3.437713 5.711434 5.399402 10.230208 6.521541 21 22 23 24 25 21 C 0.000000 22 C 1.385889 0.000000 23 C 2.407074 1.400060 0.000000 24 C 2.791700 2.429242 1.399085 0.000000 25 C 2.417370 2.792041 2.407323 1.386961 0.000000 26 C 8.037665 9.086071 9.048241 7.955540 6.740701 27 C 8.738595 9.656681 9.422449 8.216191 7.123894 28 C 10.120537 11.042600 10.790702 9.566086 8.494251 29 C 10.854233 11.875368 11.752226 10.585933 9.433969 30 C 10.304860 11.423371 11.461531 10.391409 9.153831 31 C 8.941899 10.081554 10.175373 9.154213 7.887360 32 H 8.053947 8.509456 8.219863 7.433446 6.916735 33 H 9.088976 10.063687 10.129317 9.235800 8.169356 34 H 5.154467 6.041036 5.872587 4.756851 3.574112 35 H 6.797897 8.069471 8.394499 7.545910 6.169906 36 H 2.925221 4.245533 5.260920 5.279516 4.283183 37 H 1.084663 2.135867 3.386980 3.876152 3.403899 38 H 2.149374 1.084016 2.156867 3.409718 3.876013 39 H 3.875820 3.409888 2.155903 1.084147 2.150516 40 H 3.397796 3.875810 3.392110 2.145311 1.083806 41 H 8.326280 9.129709 8.761795 7.500442 6.509379 42 H 11.933546 12.945084 12.795822 11.610150 10.478402 43 H 11.012802 12.183360 12.307231 11.286248 10.016656 44 H 7.008519 8.169285 8.489182 7.733003 6.498389 45 H 5.363850 6.455138 6.741128 6.029388 4.847232 46 H 6.426489 7.412256 7.281475 6.126282 4.894764 47 H 6.780992 7.934724 8.076260 7.110898 5.798486 48 H 7.826220 8.927224 8.916763 7.806272 6.524310 26 27 28 29 30 26 C 0.000000 27 C 1.394306 0.000000 28 C 2.403717 1.386418 0.000000 29 C 2.824480 2.432408 1.385490 0.000000 30 C 2.444384 2.791707 2.382289 1.391315 0.000000 31 C 1.394870 2.381501 2.718989 2.393257 1.384747 32 H 5.533459 5.463831 6.245229 7.015137 7.069881 33 H 3.045534 3.540723 3.908918 3.885259 3.429785 34 H 3.199799 3.616919 5.002841 5.884127 5.639040 35 H 2.742907 4.022097 4.969655 5.021530 4.065807 36 H 7.287809 8.326797 9.605576 10.008777 9.167504 37 H 8.325626 9.165368 10.529366 11.146946 10.473843 38 H 10.059779 10.675412 12.061560 12.862917 12.364297 39 H 8.192453 8.270892 9.572650 10.686927 10.632674 40 H 5.931750 6.199109 7.549888 8.541545 8.354502 41 H 2.150731 1.082298 2.146977 3.405941 3.873848 42 H 3.907485 3.405893 2.145262 1.083303 2.165912 43 H 3.410216 3.874673 3.380833 2.166454 1.083590 44 H 2.746675 3.990791 4.918025 4.969580 4.035305 45 H 3.457240 4.471220 5.688462 6.113842 5.417605 46 H 3.346752 3.693277 4.799219 5.515455 5.289007 47 H 4.007568 4.730784 5.656425 5.989835 5.435288 48 H 2.667861 3.178266 3.938544 4.280494 3.910332 31 32 33 34 35 31 C 0.000000 32 H 6.375987 0.000000 33 H 2.971957 4.165270 0.000000 34 H 4.434441 4.967486 4.926002 0.000000 35 H 2.796531 7.125323 4.719664 3.515275 0.000000 36 H 7.806333 8.864533 8.519165 5.285881 5.202169 37 H 9.092322 8.518045 9.253162 5.683185 6.804877 38 H 11.008878 9.277292 10.903387 7.064901 8.938452 39 H 9.468129 7.469631 9.522432 5.037737 8.088832 40 H 7.144340 6.523756 7.583495 2.784140 5.628815 41 H 3.371781 5.125717 4.129982 3.185792 4.516193 42 H 3.388265 7.773463 4.647287 6.937150 6.028295 43 H 2.134540 7.862911 3.942103 6.556809 4.533923 44 H 2.799905 5.164951 2.693756 3.630985 2.579649 45 H 4.099176 4.604646 3.798333 2.525844 3.094607 46 H 4.287699 7.320770 6.177363 2.624719 3.062903 47 H 4.441976 8.546672 6.759445 3.894297 2.515076 48 H 3.111209 7.777560 5.647382 3.726463 2.483584 36 37 38 39 40 36 H 0.000000 37 H 2.305864 0.000000 38 H 4.709541 2.464256 0.000000 39 H 6.293790 4.960238 4.302391 0.000000 40 H 4.753011 4.298255 4.959800 2.479193 0.000000 41 H 8.257332 8.865755 10.171440 7.450433 5.537073 42 H 11.070964 12.230044 13.936972 11.672137 9.566632 43 H 9.656358 11.096070 13.091058 11.581764 9.261621 44 H 5.956949 7.007395 8.971504 8.261816 6.071458 45 H 4.830842 5.473124 7.276225 6.601505 4.539603 46 H 5.804233 6.862022 8.439533 6.354371 4.009937 47 H 5.387387 6.969317 8.868144 7.527602 5.132746 48 H 6.710190 8.105759 9.918910 8.071927 5.681542 41 42 43 44 45 41 H 0.000000 42 H 4.287037 0.000000 43 H 4.956932 2.528896 0.000000 44 H 4.485053 5.966927 4.506937 0.000000 45 H 4.552365 7.169285 6.066753 1.777977 0.000000 46 H 3.521800 6.478409 6.125832 4.755198 4.377894 47 H 4.895688 6.910279 6.019949 4.915292 4.848784 48 H 3.518576 5.182984 4.621231 4.442107 4.752409 46 47 48 46 H 0.000000 47 H 1.776397 0.000000 48 H 1.776192 1.772805 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358518 0.0722488 0.0650733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8260921573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.002356 0.000795 -0.000533 Rot= 1.000000 -0.000019 -0.000026 0.000055 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2195. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3086 760. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278706 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010739 -0.000004285 -0.000008971 2 9 0.000009332 0.000001664 -0.000010126 3 9 0.000030605 -0.000003354 -0.000021518 4 8 0.000013244 -0.000024928 0.000004794 5 7 -0.000023066 0.000088919 0.000002413 6 7 0.000025347 -0.000019514 0.000021947 7 7 0.000019576 0.000010899 0.000003163 8 7 -0.000021516 0.000002364 -0.000002156 9 7 -0.000022459 0.000017786 -0.000016822 10 6 -0.000032623 -0.000004657 -0.000010391 11 6 -0.000014713 -0.000059182 0.000008718 12 6 0.000006506 -0.000081330 -0.000024828 13 6 -0.000061566 0.000082040 -0.000027065 14 6 0.000026050 -0.000013393 0.000002465 15 6 0.000023198 0.000012185 0.000020648 16 6 0.000019014 -0.000015669 0.000004236 17 6 -0.000003907 0.000001402 -0.000005447 18 6 0.000009004 -0.000007252 0.000003883 19 6 0.000047418 -0.000030230 0.000030475 20 6 0.000011860 -0.000004774 0.000007563 21 6 0.000007841 -0.000006427 -0.000040859 22 6 0.000031610 -0.000012450 -0.000019301 23 6 -0.000032358 0.000017952 -0.000001687 24 6 -0.000005024 0.000002145 0.000020780 25 6 -0.000025442 0.000014058 0.000012740 26 6 0.000008941 -0.000019265 0.000008221 27 6 0.000021000 -0.000004824 -0.000008459 28 6 -0.000063111 0.000013497 0.000056792 29 6 0.000028639 -0.000000841 -0.000023897 30 6 0.000004668 -0.000005454 0.000001696 31 6 -0.000025657 0.000007040 0.000027705 32 1 -0.000002761 0.000008286 -0.000000703 33 1 0.000000994 0.000015192 0.000002394 34 1 -0.000000356 -0.000000172 -0.000004207 35 1 -0.000008424 0.000003905 -0.000001447 36 1 0.000002767 0.000002009 -0.000002200 37 1 -0.000004863 -0.000001126 -0.000000567 38 1 0.000003909 -0.000002238 -0.000002322 39 1 -0.000002339 0.000002460 0.000005606 40 1 -0.000002717 0.000003362 -0.000003906 41 1 0.000002138 0.000005773 -0.000005059 42 1 -0.000005003 0.000001380 0.000005993 43 1 -0.000001378 -0.000000638 -0.000002334 44 1 -0.000005365 0.000013740 -0.000015084 45 1 0.000011462 0.000001279 0.000011648 46 1 -0.000004998 0.000001575 -0.000004749 47 1 -0.000010164 -0.000008214 -0.000000172 48 1 0.000003950 -0.000000694 0.000000396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088919 RMS 0.000021157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037478 RMS 0.000009425 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.75D-07 DEPred=-2.37D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.55D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00278 0.00302 0.00724 0.00951 Eigenvalues --- 0.01059 0.01107 0.01250 0.01491 0.01639 Eigenvalues --- 0.01791 0.01809 0.01873 0.02092 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02193 Eigenvalues --- 0.02207 0.02210 0.02216 0.02220 0.02233 Eigenvalues --- 0.02242 0.02254 0.02265 0.02265 0.02286 Eigenvalues --- 0.02377 0.02452 0.02478 0.02545 0.03012 Eigenvalues --- 0.03747 0.04452 0.04859 0.05013 0.05431 Eigenvalues --- 0.05575 0.05658 0.05665 0.05876 0.06515 Eigenvalues --- 0.07033 0.08021 0.08470 0.09363 0.12690 Eigenvalues --- 0.15557 0.15908 0.15989 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16023 0.16066 0.16159 0.16667 0.17409 Eigenvalues --- 0.18566 0.19469 0.20634 0.22021 0.22375 Eigenvalues --- 0.22579 0.22974 0.23443 0.23520 0.23963 Eigenvalues --- 0.24210 0.24562 0.24773 0.24847 0.24990 Eigenvalues --- 0.25004 0.25084 0.25216 0.25964 0.26365 Eigenvalues --- 0.26452 0.28767 0.28903 0.29430 0.30629 Eigenvalues --- 0.31073 0.32952 0.34096 0.34503 0.34577 Eigenvalues --- 0.34592 0.34640 0.34908 0.35029 0.35356 Eigenvalues --- 0.35433 0.35494 0.35537 0.35542 0.35561 Eigenvalues --- 0.35626 0.35755 0.35816 0.36073 0.36446 Eigenvalues --- 0.37965 0.39549 0.40104 0.41940 0.42562 Eigenvalues --- 0.43093 0.43355 0.44722 0.45806 0.46707 Eigenvalues --- 0.46820 0.46890 0.47101 0.47210 0.47542 Eigenvalues --- 0.47815 0.48190 0.49637 0.50141 0.52869 Eigenvalues --- 0.53323 0.53592 0.54293 0.56183 0.60234 Eigenvalues --- 0.64887 0.67491 1.30509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.83619510D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50573 -0.33085 -0.14130 -0.02024 -0.02432 RFO-DIIS coefs: -0.05262 0.04692 0.02605 -0.00757 -0.00179 Iteration 1 RMS(Cart)= 0.00082436 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27707 -0.00001 -0.00002 -0.00003 -0.00005 3.27702 R2 3.24460 -0.00000 -0.00001 -0.00001 -0.00003 3.24458 R3 2.55774 -0.00001 -0.00004 -0.00001 -0.00005 2.55769 R4 2.53951 0.00004 0.00005 0.00004 0.00009 2.53960 R5 2.65583 0.00002 0.00008 0.00000 0.00008 2.65591 R6 1.84156 -0.00000 -0.00002 -0.00001 -0.00002 1.84154 R7 2.54748 0.00002 -0.00002 0.00007 0.00005 2.54753 R8 2.54203 -0.00003 -0.00000 -0.00006 -0.00006 2.54197 R9 2.73975 0.00001 0.00007 0.00000 0.00008 2.73983 R10 2.49364 -0.00001 -0.00002 -0.00000 -0.00003 2.49362 R11 2.56913 -0.00001 0.00004 -0.00003 0.00001 2.56914 R12 2.49568 0.00001 0.00000 0.00003 0.00004 2.49571 R13 2.45992 -0.00002 0.00002 -0.00003 -0.00001 2.45991 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61013 R15 2.18819 -0.00003 0.00002 -0.00003 -0.00001 2.18818 R16 2.04230 -0.00000 -0.00001 0.00001 -0.00000 2.04229 R17 2.04376 0.00000 -0.00000 0.00001 0.00000 2.04377 R18 2.92949 -0.00004 -0.00003 -0.00007 -0.00010 2.92940 R19 2.06203 0.00001 -0.00001 0.00004 0.00002 2.06206 R20 2.06250 0.00001 -0.00001 0.00002 0.00001 2.06251 R21 2.94796 -0.00002 0.00008 -0.00008 0.00000 2.94796 R22 2.88002 -0.00003 -0.00011 -0.00002 -0.00013 2.87990 R23 2.90004 -0.00002 -0.00006 -0.00004 -0.00010 2.89994 R24 2.84721 -0.00001 -0.00009 0.00004 -0.00004 2.84716 R25 2.06540 0.00001 -0.00003 0.00003 0.00000 2.06541 R26 2.06360 -0.00001 -0.00002 -0.00001 -0.00003 2.06357 R27 2.06357 0.00001 0.00001 0.00003 0.00003 2.06360 R28 2.06413 -0.00000 -0.00001 0.00001 -0.00000 2.06413 R29 2.58328 0.00000 0.00002 -0.00000 0.00001 2.58330 R30 2.04069 -0.00000 -0.00001 0.00000 -0.00001 2.04068 R31 2.78592 -0.00001 0.00003 -0.00003 -0.00000 2.78592 R32 2.71766 0.00003 -0.00001 0.00006 0.00005 2.71771 R33 2.64766 -0.00003 -0.00001 -0.00005 -0.00006 2.64761 R34 2.64652 -0.00003 -0.00002 -0.00003 -0.00006 2.64647 R35 2.61895 0.00001 0.00004 -0.00001 0.00003 2.61898 R36 2.04972 0.00000 -0.00002 0.00002 0.00000 2.04972 R37 2.64573 -0.00004 -0.00003 -0.00004 -0.00007 2.64566 R38 2.04849 -0.00000 -0.00002 0.00001 -0.00001 2.04848 R39 2.64389 -0.00002 -0.00001 -0.00002 -0.00003 2.64386 R40 2.62098 0.00001 0.00004 -0.00001 0.00003 2.62101 R41 2.04874 -0.00001 -0.00002 0.00000 -0.00002 2.04872 R42 2.04810 0.00000 -0.00001 0.00001 0.00000 2.04810 R43 2.63486 0.00000 0.00002 0.00000 0.00003 2.63488 R44 2.63592 0.00001 -0.00004 0.00004 -0.00000 2.63592 R45 2.61995 -0.00002 -0.00004 -0.00002 -0.00006 2.61989 R46 2.04525 -0.00000 0.00002 -0.00002 -0.00000 2.04525 R47 2.61820 -0.00001 0.00002 -0.00003 -0.00002 2.61818 R48 2.62920 0.00000 -0.00002 0.00001 -0.00001 2.62920 R49 2.04715 -0.00001 0.00001 -0.00002 -0.00001 2.04714 R50 2.61679 0.00001 0.00004 0.00000 0.00004 2.61683 R51 2.04769 0.00000 -0.00001 0.00001 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00005 0.00005 -0.00000 1.56245 A2 1.86859 -0.00000 0.00022 -0.00019 0.00003 1.86863 A3 1.91398 0.00001 0.00006 -0.00003 0.00002 1.91401 A4 2.11172 -0.00001 -0.00020 0.00004 -0.00015 2.11157 A5 2.25548 0.00001 0.00011 -0.00003 0.00008 2.25556 A6 1.79087 -0.00002 -0.00011 0.00006 -0.00005 1.79082 A7 1.78720 -0.00001 -0.00012 0.00007 -0.00005 1.78715 A8 1.95437 0.00001 -0.00005 0.00003 -0.00002 1.95435 A9 2.00619 0.00002 0.00014 -0.00008 0.00006 2.00625 A10 2.12423 -0.00000 -0.00005 0.00006 0.00002 2.12424 A11 2.15275 -0.00001 -0.00009 0.00002 -0.00008 2.15267 A12 1.92650 0.00000 0.00003 -0.00002 0.00002 1.92652 A13 2.14306 0.00001 -0.00006 0.00008 0.00002 2.14308 A14 2.21359 -0.00001 0.00003 -0.00006 -0.00004 2.21355 A15 1.94475 0.00002 -0.00006 0.00009 0.00003 1.94479 A16 1.90241 -0.00001 0.00006 -0.00010 -0.00005 1.90236 A17 1.85989 -0.00002 -0.00013 -0.00004 -0.00017 1.85972 A18 1.93278 -0.00001 0.00013 -0.00009 0.00004 1.93282 A19 1.91811 0.00000 -0.00002 0.00008 0.00007 1.91818 A20 1.90411 0.00001 0.00001 0.00007 0.00008 1.90419 A21 1.91252 0.00001 -0.00009 0.00006 -0.00003 1.91250 A22 1.93174 -0.00002 -0.00014 -0.00012 -0.00025 1.93149 A23 1.86738 -0.00001 0.00005 -0.00010 -0.00004 1.86734 A24 1.91955 -0.00001 0.00007 -0.00000 0.00006 1.91961 A25 1.90661 -0.00000 0.00003 0.00009 0.00011 1.90673 A26 1.92523 0.00002 0.00008 0.00007 0.00015 1.92537 A27 1.93809 0.00001 0.00001 -0.00002 -0.00001 1.93807 A28 1.92740 -0.00000 -0.00034 0.00018 -0.00016 1.92724 A29 1.88701 -0.00000 0.00013 -0.00006 0.00007 1.88708 A30 1.91081 -0.00001 0.00017 -0.00010 0.00007 1.91087 A31 1.90979 0.00000 0.00001 0.00000 0.00002 1.90980 A32 1.88992 0.00000 0.00001 0.00000 0.00002 1.88994 A33 1.91756 0.00001 0.00017 -0.00004 0.00013 1.91770 A34 1.92420 -0.00000 -0.00010 0.00003 -0.00007 1.92413 A35 1.92874 -0.00000 -0.00010 0.00004 -0.00007 1.92867 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89984 A37 1.89913 -0.00000 0.00004 -0.00003 0.00001 1.89914 A38 1.89383 0.00000 -0.00002 0.00000 -0.00001 1.89382 A39 1.98791 0.00000 0.00007 -0.00005 0.00002 1.98793 A40 2.13709 -0.00001 -0.00001 -0.00002 -0.00002 2.13707 A41 2.15799 0.00001 -0.00005 0.00006 0.00001 2.15800 A42 1.92597 -0.00000 0.00005 -0.00005 0.00000 1.92598 A43 2.10951 0.00000 -0.00002 0.00002 -0.00000 2.10950 A44 2.24746 0.00000 -0.00003 0.00003 -0.00000 2.24745 A45 1.99399 -0.00001 -0.00002 0.00002 -0.00001 1.99399 A46 2.08484 -0.00000 0.00001 -0.00002 -0.00001 2.08483 A47 2.20427 0.00001 0.00001 0.00000 0.00002 2.20429 A48 2.11061 0.00001 0.00006 -0.00002 0.00004 2.11065 A49 2.09076 0.00000 -0.00003 0.00002 -0.00001 2.09074 A50 2.08182 -0.00001 -0.00003 -0.00000 -0.00003 2.08179 A51 2.10517 0.00001 0.00001 0.00000 0.00002 2.10519 A52 2.09819 -0.00000 -0.00001 0.00000 -0.00000 2.09819 A53 2.07968 -0.00000 -0.00000 -0.00001 -0.00001 2.07966 A54 2.08633 0.00001 -0.00001 0.00002 0.00001 2.08634 A55 2.10276 -0.00000 -0.00000 -0.00000 -0.00001 2.10275 A56 2.09406 -0.00001 0.00001 -0.00002 -0.00001 2.09406 A57 2.09017 0.00001 -0.00000 0.00003 0.00002 2.09019 A58 2.09129 0.00000 -0.00001 0.00001 0.00000 2.09129 A59 2.10172 -0.00002 0.00001 -0.00004 -0.00003 2.10169 A60 2.08657 0.00001 -0.00002 0.00003 0.00001 2.08657 A61 2.09374 -0.00001 0.00002 -0.00003 -0.00000 2.09374 A62 2.10287 -0.00000 0.00000 -0.00000 -0.00000 2.10287 A63 2.10471 0.00000 0.00003 -0.00001 0.00002 2.10473 A64 2.08372 -0.00001 -0.00007 0.00001 -0.00006 2.08366 A65 2.09473 0.00000 0.00004 -0.00000 0.00004 2.09476 A66 2.10656 -0.00001 0.00004 -0.00003 0.00001 2.10657 A67 2.12959 -0.00000 -0.00005 0.00001 -0.00004 2.12956 A68 2.04662 0.00001 0.00001 0.00001 0.00002 2.04665 A69 2.08799 -0.00001 -0.00001 -0.00003 -0.00004 2.08795 A70 2.09483 0.00001 0.00005 0.00003 0.00007 2.09490 A71 2.10036 -0.00000 -0.00004 0.00000 -0.00003 2.10032 A72 2.06800 -0.00001 -0.00002 -0.00001 -0.00003 2.06797 A73 2.07385 -0.00001 0.00001 -0.00005 -0.00004 2.07381 A74 2.14134 0.00002 0.00000 0.00006 0.00007 2.14140 A75 2.06243 -0.00001 0.00001 -0.00005 -0.00004 2.06239 A76 2.09752 0.00001 0.00001 0.00005 0.00005 2.09757 A77 2.12324 0.00000 -0.00002 -0.00000 -0.00002 2.12322 A78 2.07881 0.00001 -0.00001 0.00003 0.00002 2.07883 A79 2.12375 -0.00000 -0.00002 -0.00002 -0.00004 2.12371 A80 2.08062 -0.00000 0.00004 -0.00002 0.00002 2.08064 A81 2.07848 0.00001 -0.00002 0.00005 0.00003 2.07852 A82 2.05546 -0.00000 0.00002 -0.00002 0.00000 2.05546 A83 2.14918 -0.00001 -0.00000 -0.00003 -0.00003 2.14914 A84 3.14164 -0.00001 -0.00008 -0.00001 -0.00009 3.14156 A85 3.14202 -0.00000 -0.00029 0.00011 -0.00018 3.14185 D1 -0.00029 0.00000 -0.00042 0.00053 0.00011 -0.00017 D2 3.12064 0.00000 0.00013 0.00035 0.00048 3.12112 D3 0.00722 -0.00000 0.00035 -0.00050 -0.00015 0.00707 D4 -3.11237 -0.00000 0.00014 -0.00032 -0.00017 -3.11254 D5 1.23696 -0.00000 -0.00029 0.00030 0.00001 1.23698 D6 -0.88296 0.00001 -0.00023 0.00034 0.00011 -0.88284 D7 -2.98111 -0.00000 -0.00028 0.00039 0.00011 -2.98101 D8 0.00600 0.00000 0.00011 0.00010 0.00021 0.00621 D9 3.08566 -0.00001 -0.00032 -0.00021 -0.00054 3.08512 D10 -0.00721 -0.00000 -0.00007 -0.00018 -0.00025 -0.00746 D11 -3.14042 0.00000 0.00011 -0.00004 0.00008 -3.14035 D12 -3.08025 0.00001 0.00042 0.00017 0.00059 -3.07966 D13 0.06972 0.00001 0.00060 0.00031 0.00091 0.07063 D14 -1.57193 0.00000 0.00011 0.00003 0.00015 -1.57178 D15 2.57303 0.00000 -0.00005 0.00016 0.00011 2.57314 D16 0.52038 0.00001 -0.00002 0.00016 0.00014 0.52052 D17 1.49435 -0.00001 -0.00041 -0.00035 -0.00076 1.49358 D18 -0.64388 -0.00001 -0.00058 -0.00022 -0.00080 -0.64468 D19 -2.69653 -0.00000 -0.00055 -0.00022 -0.00077 -2.69730 D20 -0.00306 -0.00000 -0.00011 0.00000 -0.00011 -0.00317 D21 3.13179 -0.00000 0.00001 -0.00013 -0.00012 3.13167 D22 -0.00106 -0.00000 0.00007 -0.00011 -0.00003 -0.00110 D23 -3.13579 0.00000 -0.00005 0.00003 -0.00002 -3.13581 D24 0.00490 0.00000 0.00000 0.00016 0.00017 0.00506 D25 3.13769 -0.00000 -0.00019 0.00002 -0.00017 3.13752 D26 -0.00674 -0.00000 0.00037 -0.00041 -0.00004 -0.00678 D27 -3.12738 -0.00000 -0.00019 -0.00022 -0.00041 -3.12779 D28 0.01265 -0.00000 -0.00009 0.00001 -0.00008 0.01257 D29 3.14119 0.00000 -0.00020 0.00019 -0.00000 3.14118 D30 0.94838 0.00000 -0.00009 -0.00020 -0.00029 0.94809 D31 3.07563 -0.00001 -0.00027 -0.00031 -0.00058 3.07505 D32 -1.09219 0.00001 -0.00012 -0.00017 -0.00029 -1.09248 D33 3.06905 -0.00000 0.00003 -0.00034 -0.00031 3.06874 D34 -1.08689 -0.00002 -0.00015 -0.00045 -0.00060 -1.08749 D35 1.02848 0.00000 0.00000 -0.00031 -0.00030 1.02817 D36 -1.10915 0.00001 0.00012 -0.00026 -0.00014 -1.10930 D37 1.01810 -0.00001 -0.00007 -0.00037 -0.00044 1.01766 D38 3.13346 0.00001 0.00009 -0.00023 -0.00014 3.13332 D39 -1.01017 0.00001 0.00027 0.00011 0.00038 -1.00979 D40 1.11293 0.00000 0.00026 0.00009 0.00036 1.11328 D41 -3.10546 0.00000 0.00017 0.00016 0.00033 -3.10513 D42 -3.12594 0.00001 0.00043 0.00012 0.00054 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-1.09537 0.00000 0.00087 -0.00004 0.00083 -1.09454 D62 0.99814 0.00000 0.00072 0.00001 0.00073 0.99887 D63 2.35242 -0.00000 -0.00177 0.00018 -0.00159 2.35083 D64 -0.81187 -0.00000 -0.00117 -0.00002 -0.00119 -0.81306 D65 -1.79161 -0.00000 -0.00187 0.00021 -0.00167 -1.79328 D66 1.32728 0.00000 -0.00127 0.00000 -0.00127 1.32602 D67 0.28940 -0.00000 -0.00175 0.00015 -0.00160 0.28781 D68 -2.87488 0.00000 -0.00115 -0.00005 -0.00120 -2.87608 D69 -0.01264 0.00000 -0.00023 0.00039 0.00016 -0.01248 D70 -3.14012 0.00000 -0.00011 0.00019 0.00008 -3.14004 D71 3.10473 0.00000 -0.00000 0.00019 0.00019 3.10491 D72 -0.02276 0.00000 0.00012 -0.00001 0.00011 -0.02265 D73 2.85955 0.00000 0.00053 0.00019 0.00071 2.86026 D74 -0.28320 0.00000 0.00053 0.00019 0.00072 -0.28249 D75 -0.29681 0.00001 0.00040 0.00039 0.00080 -0.29602 D76 2.84361 0.00001 0.00041 0.00040 0.00080 2.84442 D77 3.12898 0.00000 0.00006 0.00002 0.00008 3.12906 D78 -0.03098 0.00000 0.00010 0.00001 0.00011 -0.03087 D79 -0.01146 0.00000 0.00006 0.00002 0.00008 -0.01138 D80 3.11177 0.00000 0.00010 -0.00000 0.00010 3.11188 D81 -3.13245 -0.00000 -0.00004 -0.00002 -0.00006 -3.13251 D82 0.00126 -0.00000 -0.00002 -0.00002 -0.00004 0.00122 D83 0.00800 -0.00000 -0.00004 -0.00001 -0.00006 0.00794 D84 -3.14148 -0.00000 -0.00002 -0.00001 -0.00003 -3.14151 D85 0.00702 -0.00000 -0.00003 -0.00001 -0.00004 0.00698 D86 3.13935 -0.00000 -0.00002 -0.00001 -0.00003 3.13932 D87 -3.11640 -0.00000 -0.00007 0.00000 -0.00006 -3.11647 D88 0.01592 -0.00000 -0.00006 0.00001 -0.00005 0.01587 D89 3.13870 -0.00000 -0.00003 0.00001 -0.00002 3.13868 D90 0.00094 0.00000 -0.00002 0.00001 -0.00001 0.00093 D91 0.00633 -0.00000 -0.00004 0.00000 -0.00003 0.00629 D92 -3.13143 0.00000 -0.00003 0.00001 -0.00003 -3.13146 D93 3.14109 0.00000 0.00004 -0.00000 0.00004 3.14113 D94 0.00302 0.00000 0.00002 0.00002 0.00003 0.00306 D95 -0.00434 0.00000 0.00004 -0.00001 0.00003 -0.00431 D96 3.14078 0.00000 0.00001 0.00001 0.00002 3.14081 D97 -0.00019 0.00000 -0.00001 0.00001 0.00000 -0.00019 D98 -3.13385 -0.00000 -0.00003 0.00001 -0.00002 -3.13387 D99 3.13785 0.00000 0.00002 -0.00001 0.00001 3.13787 D100 0.00420 -0.00000 -0.00000 -0.00001 -0.00002 0.00418 D101 -3.11110 0.00000 0.00007 0.00005 0.00012 -3.11098 D102 0.02592 0.00000 0.00011 -0.00002 0.00010 0.02602 D103 0.00056 -0.00000 -0.00002 0.00000 -0.00002 0.00054 D104 3.13758 -0.00000 0.00002 -0.00007 -0.00005 3.13753 D105 -0.01943 0.00000 -0.00009 0.00005 -0.00005 -0.01948 D106 3.10953 -0.00000 -0.00004 -0.00004 -0.00008 3.10944 D107 -3.13067 0.00000 0.00000 0.00010 0.00010 -3.13057 D108 -0.00171 0.00000 0.00006 0.00001 0.00006 -0.00165 D109 3.14034 -0.00000 0.00001 -0.00006 -0.00005 3.14029 D110 0.00090 0.00000 -0.00005 0.00003 -0.00002 0.00088 D111 0.00333 0.00000 -0.00003 0.00001 -0.00002 0.00331 D112 -3.13611 0.00000 -0.00009 0.00010 0.00001 -3.13610 D113 -3.14067 0.00000 0.00003 0.00002 0.00005 -3.14063 D114 0.00029 0.00000 -0.00005 0.00008 0.00004 0.00033 D115 -0.00125 0.00000 0.00009 -0.00007 0.00002 -0.00123 D116 3.13972 0.00000 0.00002 -0.00000 0.00001 3.13973 D117 0.00012 0.00000 -0.00006 0.00007 0.00002 0.00014 D118 3.14051 -0.00000 -0.00008 0.00005 -0.00003 3.14048 D119 -3.14084 0.00000 0.00002 0.00001 0.00003 -3.14081 D120 -0.00045 -0.00000 -0.00001 -0.00002 -0.00002 -0.00047 D121 3.13049 -0.00000 0.00004 -0.00014 -0.00010 3.13039 D122 0.00138 -0.00000 -0.00002 -0.00005 -0.00006 0.00132 D123 -0.00992 -0.00000 0.00006 -0.00011 -0.00005 -0.00997 D124 -3.13904 -0.00000 0.00001 -0.00002 -0.00001 -3.13905 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.005891 0.000006 NO RMS Displacement 0.000824 0.000004 NO Predicted change in Energy=-9.006363D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962984 7.947407 6.664783 2 9 0 -2.011563 10.802948 2.889595 3 9 0 2.350748 9.529714 -0.057183 4 8 0 1.106983 8.410665 4.442263 5 7 0 1.133964 11.170637 5.057663 6 7 0 2.182603 10.901216 5.860860 7 7 0 2.701089 12.556383 4.413571 8 7 0 -0.483004 7.355733 6.490442 9 7 0 3.712695 4.224961 12.039218 10 6 0 3.095115 11.756324 5.439713 11 6 0 1.461670 12.153509 4.199755 12 6 0 -0.086940 10.392808 5.138012 13 6 0 -0.045037 9.172729 4.182671 14 6 0 -1.330228 8.307685 4.365897 15 6 0 -1.303215 7.079145 3.446714 16 6 0 -1.463230 7.860625 5.798534 17 6 0 -2.194555 7.256115 8.035758 18 6 0 -0.875906 7.013157 7.769518 19 6 0 2.938038 4.698195 11.320348 20 6 0 0.107538 6.424450 8.696699 21 6 0 -0.142195 6.373612 10.074379 22 6 0 0.780375 5.805357 10.938491 23 6 0 1.975756 5.285697 10.427523 24 6 0 2.241682 5.338591 9.054978 25 6 0 1.309465 5.905929 8.198938 26 6 0 0.061130 9.664486 2.744129 27 6 0 1.175428 9.353303 1.965907 28 6 0 1.266057 9.842637 0.671919 29 6 0 0.286802 10.641067 0.103474 30 6 0 -0.829773 10.957562 0.870833 31 6 0 -0.920202 10.467417 2.162793 32 1 0 4.075548 11.809100 5.891328 33 1 0 0.773801 12.537794 3.458922 34 1 0 0.973639 7.975161 5.303777 35 1 0 -2.195549 8.927813 4.118440 36 1 0 -2.750992 7.051696 8.938385 37 1 0 -1.055651 6.795464 10.479516 38 1 0 0.585768 5.769119 12.004273 39 1 0 3.170065 4.934597 8.667365 40 1 0 1.504480 5.944423 7.133515 41 1 0 1.965748 8.736513 2.373745 42 1 0 0.400216 11.002728 -0.911353 43 1 0 -1.629048 11.578327 0.483567 44 1 0 -0.935229 11.038018 4.903887 45 1 0 -0.171491 10.052652 6.171635 46 1 0 -0.415311 6.478733 3.655472 47 1 0 -2.191094 6.464925 3.610715 48 1 0 -1.282565 7.385882 2.398579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828184 0.000000 3 F 8.713454 5.416122 0.000000 4 O 4.660347 4.226006 4.800442 0.000000 5 N 5.455000 3.837975 5.507707 2.827877 0.000000 6 N 5.987348 5.140923 6.077213 3.061408 1.348093 7 N 7.641488 5.254153 5.410277 4.441731 2.188842 8 N 2.555538 5.214008 7.458401 2.799281 4.384168 9 N 9.343760 12.639329 13.278488 9.056687 10.180097 10 C 7.260111 5.787070 5.977268 4.017587 2.082092 11 C 6.583709 3.950175 5.079004 3.767426 1.345153 12 C 4.072179 2.987936 5.803215 2.416280 1.449855 13 C 4.022028 2.863020 4.882990 1.405447 2.479373 14 C 2.842635 2.978258 5.882736 2.440581 3.840218 15 C 3.723531 3.831298 5.624414 2.927989 5.027455 16 C 1.734123 4.173711 7.184825 2.957703 4.272059 17 C 1.716956 6.252719 9.556397 5.014613 5.938987 18 C 2.539519 6.282188 8.831852 4.117706 5.355220 19 C 8.188634 11.525804 12.374841 8.027655 9.185228 20 C 3.984493 7.575242 9.555371 4.800434 6.068148 21 C 4.696704 8.644922 10.900656 6.118068 7.057441 22 C 6.071712 9.877021 11.715022 7.006802 7.968399 23 C 6.755299 10.156728 11.317304 6.807608 8.011025 24 C 6.293449 9.271528 10.030398 5.657058 7.156697 25 C 4.977457 7.949789 9.076322 4.519657 6.133152 26 C 5.240721 2.369242 3.620479 2.355746 2.961740 27 C 6.417355 3.620992 2.346357 2.650584 3.586555 28 C 7.575692 4.072232 1.343900 4.036254 4.584297 29 C 7.801775 3.615405 2.349637 4.946967 5.053920 30 C 6.868878 2.344341 3.607725 4.795083 4.629385 31 C 5.548993 1.353473 4.062844 3.679089 3.618617 32 H 8.065472 6.861170 6.599645 4.739359 3.123387 33 H 6.731476 3.330477 4.888589 4.255722 2.134200 34 H 4.165346 4.768237 5.749170 0.974500 3.208947 35 H 2.834434 2.249453 6.202171 3.358425 4.122869 36 H 2.452856 7.155872 10.634311 6.078312 6.864295 37 H 4.417814 8.636006 11.406213 6.613189 7.302947 38 H 6.771169 10.731398 12.756800 8.027043 8.816593 39 H 7.120508 9.729821 9.894651 5.847293 7.487579 40 H 4.918321 7.347018 8.079395 3.671946 5.635579 41 H 6.582408 4.511680 2.585886 2.263277 3.717558 42 H 8.834248 4.505973 2.589199 5.989952 6.016288 43 H 7.291804 2.556658 4.508659 5.761183 5.359365 44 H 4.094438 2.295893 6.138798 3.359570 2.079133 45 H 3.530961 3.836742 6.740425 2.705798 2.048179 46 H 4.207563 4.672624 5.544671 2.582398 5.136180 47 H 3.481508 4.401214 6.593538 3.918506 5.940824 48 H 4.619483 3.528296 4.881368 3.307079 5.218689 6 7 8 9 10 6 N 0.000000 7 N 2.258993 0.000000 8 N 4.480210 6.441941 0.000000 9 N 9.224190 11.339596 7.628535 0.000000 10 C 1.319565 1.359529 5.768203 10.032761 0.000000 11 C 2.201648 1.320675 5.661066 11.374805 2.088874 12 C 2.435531 3.602635 3.348098 10.005310 3.475007 13 C 3.281214 4.363902 2.969696 10.016302 4.256252 14 C 4.615332 5.857066 2.477437 10.048859 5.712254 15 C 5.708525 6.853422 3.164416 10.350694 6.722600 16 C 4.747755 6.427272 1.301728 8.885628 6.006974 17 C 6.097250 8.073439 2.308101 7.753141 7.414307 18 C 5.302307 7.401665 1.381219 6.860003 6.610192 19 C 8.297841 10.464743 6.487991 1.157937 9.188238 20 C 5.691161 7.916584 2.466495 5.385847 6.925493 21 C 6.607392 8.851874 3.731665 4.830887 7.806017 22 C 7.329144 9.583323 4.876979 3.508241 8.426659 23 C 7.240943 9.463435 5.082436 2.596090 8.246225 24 C 6.414723 8.593615 4.250837 3.508525 7.415239 25 C 5.584073 7.777799 2.869466 4.832072 6.710364 26 C 3.967892 4.256700 4.434104 11.371941 4.565855 27 C 4.310579 4.310269 5.216522 11.584871 4.639723 28 C 5.374547 4.839803 6.564991 12.913551 5.453394 29 C 6.067061 5.298504 7.223530 13.977309 6.132362 30 C 5.829061 5.251114 6.683818 13.809228 6.075971 31 C 4.846780 4.748003 5.348109 12.568842 5.340623 32 H 2.099625 2.152054 6.400923 9.769718 1.080736 33 H 3.229925 2.150846 6.133794 12.302918 3.150036 34 H 3.214612 4.976358 1.978301 8.181234 4.337779 35 H 5.108674 6.101695 3.321241 10.943624 6.143074 36 H 6.973544 8.972218 3.350915 7.706157 8.279565 37 H 6.976781 9.170440 4.068727 5.637134 8.199915 38 H 8.162710 10.400014 5.836262 3.487595 9.232383 39 H 6.667240 8.741071 4.893445 3.488184 7.547139 40 H 5.162296 7.248998 2.520998 5.647892 6.259175 41 H 4.110102 4.392382 4.984991 10.808668 4.449145 42 H 7.003576 6.005220 8.298627 14.987593 6.940203 43 H 6.625891 5.928879 7.431438 14.701676 6.849290 44 H 3.264258 3.970976 4.034958 10.905682 4.128770 45 H 2.521587 4.196567 2.733505 9.136598 3.756185 46 H 5.583121 6.872008 2.968293 9.612862 6.584798 47 H 6.623673 7.853909 3.464670 10.531469 7.699879 48 H 6.029291 6.831089 4.169359 11.308668 6.892992 11 12 13 14 15 11 C 0.000000 12 C 2.525587 0.000000 13 C 3.339987 1.550170 0.000000 14 C 4.755277 2.547482 1.559996 0.000000 15 C 5.827592 3.914099 2.551026 1.534581 0.000000 16 C 5.435071 2.956758 2.518710 1.506652 2.483420 17 C 7.215773 4.762123 4.810417 3.914171 4.678154 18 C 6.680621 4.355380 4.268439 3.669720 4.344374 19 C 10.414616 8.933107 8.936813 8.922494 9.254797 20 C 7.407989 5.333849 5.287038 4.936557 5.475509 21 C 8.395881 6.365903 6.523552 6.143194 6.765478 22 C 9.282982 7.445972 7.593523 7.342702 7.879759 23 C 9.285269 7.636506 7.628290 7.536926 7.918321 24 C 8.403851 6.805160 6.608258 6.600116 6.859187 25 C 7.419494 5.608146 5.351360 5.237233 5.548529 26 C 3.205558 2.506602 1.523975 2.531189 3.006501 27 C 3.593489 3.568809 2.536964 3.623753 3.675359 28 C 4.221850 4.698858 3.806983 4.768883 4.683752 29 C 4.521870 5.054491 4.348101 5.121299 5.137382 30 C 4.214584 4.368016 3.843138 4.414496 4.679896 31 C 3.558853 3.090602 2.553828 3.112271 3.643561 32 H 3.132474 4.460905 5.181620 6.618856 7.568336 33 H 1.081514 2.856779 3.538075 4.810755 5.840462 34 H 4.349211 2.645245 1.930997 2.509580 3.071742 35 H 4.877190 2.762601 2.165365 1.092966 2.159872 36 H 8.138159 5.718657 5.868371 4.950123 5.679371 37 H 8.630235 6.512369 6.806099 6.303851 7.042874 38 H 10.121173 8.305214 8.553358 8.274064 8.860939 39 H 8.659725 7.270246 6.957810 7.080465 7.201702 40 H 6.867425 5.128623 4.640091 4.613056 4.771085 41 H 3.906951 3.820734 2.739663 3.875051 3.818933 42 H 5.345503 6.099519 5.431043 6.173091 6.106466 43 H 4.867589 5.044542 4.688215 5.085163 5.397133 44 H 2.735918 1.091194 2.189040 2.810725 4.234553 45 H 3.311968 1.091435 2.178585 2.765550 4.189002 46 H 6.001865 4.198301 2.769955 2.164911 1.091993 47 H 6.785989 4.710452 3.502126 2.169598 1.092012 48 H 5.788379 4.239766 2.811989 2.173093 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.430111 0.000000 18 C 2.224394 1.367021 0.000000 19 C 7.737089 6.608707 5.702071 0.000000 20 C 3.595730 2.535379 1.474247 4.227909 0.000000 21 C 4.715845 3.024396 2.501946 3.721195 1.401055 22 C 5.973026 4.402359 3.774180 2.455022 2.421077 23 C 6.315411 5.195631 4.263928 1.438152 2.789757 24 C 5.539986 4.939221 3.765094 2.454979 2.421161 25 C 4.155792 3.758695 2.487208 3.722106 1.400449 26 C 3.860956 6.236161 5.758656 10.319505 6.777395 27 C 4.886680 7.252453 6.585299 10.596339 7.417691 28 C 6.136738 8.537684 7.935356 11.943611 8.799049 29 C 6.574738 8.974194 8.560482 12.967846 9.573689 30 C 5.854445 8.179211 7.946843 12.750233 9.092406 31 C 4.506535 6.813821 6.585533 11.490464 7.752017 32 H 6.802729 8.040053 7.144618 9.018490 7.253252 33 H 5.688058 7.593069 7.198916 11.311289 8.077821 34 H 2.489223 4.244785 3.228955 7.127166 3.829720 35 H 2.120825 4.259103 4.328711 9.803615 5.703639 36 H 3.488747 1.079882 2.209905 6.601347 2.936502 37 H 4.817912 2.735189 2.724663 4.588582 2.160809 38 H 6.861777 5.068576 4.649437 2.673538 3.405614 39 H 6.185406 5.879415 4.636423 2.673582 3.405817 40 H 3.776414 4.027088 2.685690 4.597580 2.150678 41 H 4.924860 7.180396 6.337138 9.863826 6.984148 42 H 7.639884 10.040953 9.638604 13.992933 10.647110 43 H 6.488273 8.719914 8.630938 13.624622 9.850570 44 H 3.342904 5.069251 4.941141 9.816645 6.062821 45 H 2.571532 3.922800 3.505419 8.052865 4.429183 46 H 2.756895 4.791339 4.174102 8.553689 5.068559 47 H 2.695239 4.495219 4.396125 9.426970 5.581450 48 H 3.437691 5.711948 5.399193 10.229131 6.520971 21 22 23 24 25 21 C 0.000000 22 C 1.385907 0.000000 23 C 2.407070 1.400025 0.000000 24 C 2.791651 2.429179 1.399070 0.000000 25 C 2.417297 2.791989 2.407327 1.386977 0.000000 26 C 8.037647 9.086130 9.048433 7.955814 6.740922 27 C 8.738537 9.656669 9.422574 8.216431 7.124116 28 C 10.120453 11.042554 10.790791 9.566292 8.494443 29 C 10.854223 11.875407 11.752384 10.586181 9.434188 30 C 10.304884 11.423464 11.461735 10.391674 9.154040 31 C 8.941909 10.081649 10.175587 9.154484 7.887562 32 H 8.051820 8.507464 8.218332 7.432309 6.915469 33 H 9.088480 10.063285 10.129117 9.235748 8.169230 34 H 5.154483 6.041142 5.872838 4.757198 3.574417 35 H 6.798045 8.069631 8.394601 7.545922 6.169876 36 H 2.925082 4.245508 5.261029 5.279689 4.283325 37 H 1.084664 2.135874 3.386964 3.876105 3.403833 38 H 2.149379 1.084010 2.156827 3.409655 3.875955 39 H 3.875760 3.409817 2.155876 1.084135 2.150521 40 H 3.397709 3.875759 3.392125 2.145348 1.083807 41 H 8.326253 9.129712 8.761939 7.500725 6.509668 42 H 11.933534 12.945114 12.795971 11.610391 10.478621 43 H 11.012878 12.183511 12.307480 11.286538 10.016881 44 H 7.008536 8.169484 8.489616 7.733549 6.498796 45 H 5.363545 6.455113 6.741448 6.029879 4.847525 46 H 6.425575 7.411171 7.280193 6.124883 4.893469 47 H 6.781245 7.934794 8.076019 7.110424 5.798118 48 H 7.825794 8.926583 8.915794 7.805086 6.523270 26 27 28 29 30 26 C 0.000000 27 C 1.394319 0.000000 28 C 2.403672 1.386385 0.000000 29 C 2.824482 2.432416 1.385482 0.000000 30 C 2.444379 2.791714 2.382253 1.391311 0.000000 31 C 1.394870 2.381530 2.718967 2.393284 1.384767 32 H 5.533515 5.463567 6.245193 7.015564 7.070548 33 H 3.045445 3.539969 3.908142 3.885070 3.430275 34 H 3.199733 3.616818 5.002708 5.884042 5.638972 35 H 2.742994 4.022179 4.969720 5.021678 4.065978 36 H 7.287215 8.326441 9.605232 10.008367 9.166911 37 H 8.325545 9.165249 10.529223 11.146887 10.473818 38 H 10.059791 10.675339 12.061450 12.862903 12.364351 39 H 8.192805 8.271220 9.572944 10.687246 10.633001 40 H 5.932018 6.199429 7.550175 8.541820 8.354728 41 H 2.150788 1.082297 2.146925 3.405924 3.873853 42 H 3.907482 3.405904 2.145284 1.083298 2.165894 43 H 3.410224 3.874681 3.380788 2.166427 1.083589 44 H 2.746612 3.990597 4.917738 4.969395 4.035234 45 H 3.457251 4.471178 5.688367 6.113823 5.417628 46 H 3.347620 3.694352 4.800462 5.516763 5.290170 47 H 4.007576 4.730919 5.656620 5.990064 5.435433 48 H 2.667762 3.178000 3.938587 4.280964 3.911001 31 32 33 34 35 31 C 0.000000 32 H 6.376488 0.000000 33 H 2.972551 4.165228 0.000000 34 H 4.434384 4.966502 4.925550 0.000000 35 H 2.796685 7.125419 4.720589 3.515156 0.000000 36 H 7.805612 8.861100 8.517391 5.285455 5.201942 37 H 9.092275 8.515704 9.252567 5.683130 6.805113 38 H 11.008937 9.275130 10.902905 7.064963 8.938648 39 H 9.468466 7.468941 9.522529 5.038158 8.088776 40 H 7.144553 6.522871 7.583473 2.784534 5.628633 41 H 3.371830 5.124982 4.128933 3.185753 4.516297 42 H 3.388279 7.773980 4.647074 6.937061 6.028439 43 H 2.134568 7.863812 3.942968 6.556768 4.534143 44 H 2.799894 5.165025 2.694074 3.631085 2.580368 45 H 4.099196 4.604457 3.798463 2.525959 3.094782 46 H 4.288660 7.319814 6.177770 2.624003 3.062936 47 H 4.442025 8.545888 6.759688 3.893945 2.514681 48 H 3.111714 7.776473 5.647581 3.725304 2.483750 36 37 38 39 40 36 H 0.000000 37 H 2.305411 0.000000 38 H 4.709420 2.464249 0.000000 39 H 6.294003 4.960180 4.302321 0.000000 40 H 4.753172 4.298169 4.959742 2.479237 0.000000 41 H 8.257162 8.865666 10.171373 7.450811 5.537503 42 H 11.070596 12.229984 13.936947 11.672451 9.566909 43 H 9.655728 11.096105 13.091179 11.582106 9.261840 44 H 5.955244 7.007239 8.971634 8.262502 6.071913 45 H 4.828505 5.472554 7.276109 6.602208 4.540004 46 H 5.804554 6.861335 8.438494 6.352822 4.008475 47 H 5.389049 6.969857 8.868310 7.526860 5.132086 48 H 6.710963 8.105654 9.918364 8.070464 5.680233 41 42 43 44 45 41 H 0.000000 42 H 4.287014 0.000000 43 H 4.956938 2.528839 0.000000 44 H 4.484886 5.966713 4.506944 0.000000 45 H 4.552360 7.169254 6.066817 1.778040 0.000000 46 H 3.522760 6.479777 6.126989 4.755621 4.377604 47 H 4.895869 6.910545 6.020119 4.915554 4.848596 48 H 3.518005 5.183529 4.622112 4.442444 4.752063 46 47 48 46 H 0.000000 47 H 1.776400 0.000000 48 H 1.776184 1.772811 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358903 0.0722496 0.0650775 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8912152373 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000801 0.000408 -0.000288 Rot= 1.000000 -0.000010 -0.000011 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2734. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 1283 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3586 3420. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88278714 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000007602 0.000005789 -0.000001870 2 9 0.000000195 -0.000002663 0.000002600 3 9 0.000003733 0.000002840 -0.000003692 4 8 0.000017319 -0.000000361 -0.000003454 5 7 -0.000027817 0.000010987 -0.000003762 6 7 0.000008875 0.000005476 0.000012162 7 7 0.000000180 -0.000011696 0.000005317 8 7 -0.000021067 0.000003763 0.000001851 9 7 -0.000015939 0.000006989 -0.000013707 10 6 -0.000001028 0.000008945 -0.000008020 11 6 -0.000014557 -0.000012312 0.000011054 12 6 0.000017266 -0.000022283 -0.000014356 13 6 -0.000021200 0.000013200 -0.000000452 14 6 0.000026034 0.000009921 0.000004909 15 6 -0.000007253 -0.000000904 0.000003950 16 6 -0.000003537 -0.000020923 0.000004825 17 6 -0.000002749 -0.000010463 -0.000002479 18 6 0.000006754 0.000000701 0.000004377 19 6 0.000027661 -0.000006471 0.000019876 20 6 0.000003393 0.000000213 0.000000473 21 6 0.000006161 -0.000007801 -0.000008467 22 6 -0.000000397 0.000001933 -0.000014932 23 6 -0.000004341 -0.000001184 0.000000869 24 6 -0.000014204 0.000007963 0.000000277 25 6 0.000003808 0.000001542 0.000004285 26 6 0.000005077 -0.000001011 -0.000005959 27 6 0.000010061 -0.000006161 0.000003801 28 6 -0.000017773 0.000007227 0.000010251 29 6 0.000015401 0.000000696 -0.000013960 30 6 0.000002481 -0.000004482 0.000008992 31 6 -0.000008105 0.000010106 -0.000000148 32 1 -0.000001555 0.000004202 0.000002058 33 1 0.000002616 0.000008065 -0.000000977 34 1 0.000002691 -0.000004763 0.000003865 35 1 -0.000005339 0.000005927 -0.000001068 36 1 -0.000000307 -0.000002965 -0.000002971 37 1 -0.000002056 -0.000001524 0.000001899 38 1 0.000000873 -0.000002046 0.000001823 39 1 0.000004075 0.000000311 0.000000996 40 1 0.000003141 0.000000398 -0.000001522 41 1 -0.000002007 0.000006129 -0.000000128 42 1 -0.000001197 0.000000449 0.000003699 43 1 -0.000004045 -0.000000588 0.000000497 44 1 -0.000007990 0.000003503 -0.000009047 45 1 0.000000753 0.000000720 0.000004669 46 1 0.000003162 0.000003104 -0.000001547 47 1 0.000001219 -0.000005214 -0.000002467 48 1 0.000003930 -0.000005285 -0.000004388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027817 RMS 0.000008540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022470 RMS 0.000005025 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -8.06D-08 DEPred=-9.01D-08 R= 8.95D-01 Trust test= 8.95D-01 RLast= 5.25D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00294 0.00307 0.00703 0.00915 Eigenvalues --- 0.01038 0.01103 0.01249 0.01445 0.01636 Eigenvalues --- 0.01783 0.01796 0.01872 0.02092 0.02101 Eigenvalues --- 0.02150 0.02156 0.02185 0.02186 0.02187 Eigenvalues --- 0.02204 0.02209 0.02216 0.02219 0.02233 Eigenvalues --- 0.02241 0.02260 0.02265 0.02266 0.02303 Eigenvalues --- 0.02379 0.02462 0.02506 0.02567 0.03050 Eigenvalues --- 0.04046 0.04516 0.04857 0.05022 0.05458 Eigenvalues --- 0.05617 0.05659 0.05871 0.05923 0.06659 Eigenvalues --- 0.07034 0.08233 0.08490 0.09376 0.12670 Eigenvalues --- 0.15541 0.15934 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16022 0.16090 0.16337 0.16642 0.17556 Eigenvalues --- 0.18549 0.19572 0.20710 0.22030 0.22276 Eigenvalues --- 0.22578 0.22989 0.23291 0.23526 0.24018 Eigenvalues --- 0.24177 0.24597 0.24756 0.24791 0.24992 Eigenvalues --- 0.25000 0.25127 0.25205 0.25938 0.26021 Eigenvalues --- 0.26509 0.28251 0.29095 0.29564 0.30665 Eigenvalues --- 0.31018 0.33024 0.34023 0.34528 0.34578 Eigenvalues --- 0.34607 0.34641 0.34856 0.35075 0.35357 Eigenvalues --- 0.35434 0.35493 0.35541 0.35542 0.35574 Eigenvalues --- 0.35619 0.35771 0.35825 0.36073 0.36623 Eigenvalues --- 0.38395 0.39529 0.39943 0.41937 0.42543 Eigenvalues --- 0.42956 0.43429 0.44525 0.45805 0.46716 Eigenvalues --- 0.46802 0.46971 0.47048 0.47194 0.47357 Eigenvalues --- 0.47828 0.48175 0.49665 0.50100 0.52910 Eigenvalues --- 0.53279 0.53644 0.54221 0.56129 0.60185 Eigenvalues --- 0.64949 0.67704 1.30196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-4.78474952D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79780 0.43085 -0.19383 -0.05189 -0.02330 RFO-DIIS coefs: 0.00887 0.03150 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036791 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27702 -0.00000 0.00000 -0.00002 -0.00001 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 -0.00001 -0.00000 -0.00001 2.55768 R4 2.53960 0.00000 0.00002 0.00001 0.00003 2.53963 R5 2.65591 0.00002 0.00002 0.00003 0.00005 2.65596 R6 1.84154 0.00001 0.00000 0.00000 0.00001 1.84154 R7 2.54753 0.00002 0.00000 0.00003 0.00003 2.54756 R8 2.54197 -0.00001 -0.00001 -0.00001 -0.00002 2.54195 R9 2.73983 -0.00001 0.00002 -0.00002 -0.00001 2.73982 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49361 R11 2.56914 -0.00001 0.00001 -0.00002 -0.00002 2.56912 R12 2.49571 0.00000 0.00002 -0.00001 0.00001 2.49572 R13 2.45991 -0.00001 0.00001 -0.00003 -0.00002 2.45989 R14 2.61013 -0.00000 0.00000 -0.00001 -0.00001 2.61012 R15 2.18818 -0.00002 0.00001 -0.00002 -0.00001 2.18817 R16 2.04229 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92940 -0.00002 -0.00001 -0.00005 -0.00006 2.92934 R19 2.06206 0.00001 -0.00000 0.00002 0.00002 2.06208 R20 2.06251 0.00000 -0.00001 0.00001 0.00001 2.06252 R21 2.94796 -0.00000 0.00002 -0.00004 -0.00002 2.94794 R22 2.87990 -0.00000 -0.00003 0.00001 -0.00002 2.87988 R23 2.89994 0.00000 -0.00001 0.00000 -0.00000 2.89993 R24 2.84716 0.00001 -0.00001 0.00002 0.00001 2.84717 R25 2.06541 0.00001 -0.00000 0.00002 0.00002 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00001 2.06356 R27 2.06360 0.00000 0.00000 0.00001 0.00001 2.06362 R28 2.06413 0.00000 -0.00001 0.00001 0.00000 2.06414 R29 2.58330 0.00000 -0.00000 0.00001 0.00000 2.58330 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00001 -0.00002 -0.00001 2.78592 R32 2.71771 0.00001 -0.00000 0.00003 0.00003 2.71774 R33 2.64761 -0.00001 -0.00000 -0.00002 -0.00002 2.64759 R34 2.64647 -0.00000 -0.00001 -0.00000 -0.00001 2.64645 R35 2.61898 -0.00001 0.00002 -0.00002 -0.00000 2.61898 R36 2.04972 0.00000 -0.00000 0.00001 0.00001 2.04972 R37 2.64566 -0.00001 -0.00001 -0.00001 -0.00002 2.64564 R38 2.04848 0.00000 -0.00001 0.00001 0.00000 2.04848 R39 2.64386 -0.00000 -0.00001 -0.00000 -0.00001 2.64385 R40 2.62101 -0.00001 0.00002 -0.00002 -0.00000 2.62100 R41 2.04872 0.00000 -0.00001 0.00001 0.00000 2.04872 R42 2.04810 0.00000 -0.00000 0.00001 0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00000 0.00000 2.63488 R44 2.63592 0.00000 -0.00002 0.00002 0.00001 2.63593 R45 2.61989 0.00000 -0.00001 0.00000 -0.00001 2.61988 R46 2.04525 -0.00000 0.00000 -0.00002 -0.00001 2.04523 R47 2.61818 -0.00001 0.00000 -0.00002 -0.00001 2.61817 R48 2.62920 0.00001 -0.00000 0.00001 0.00001 2.62921 R49 2.04714 -0.00000 0.00000 -0.00001 -0.00001 2.04713 R50 2.61683 -0.00000 0.00001 -0.00001 0.00000 2.61683 R51 2.04769 0.00000 -0.00000 0.00001 0.00000 2.04769 A1 1.56245 0.00000 -0.00001 0.00002 0.00000 1.56246 A2 1.86863 0.00001 0.00005 -0.00003 0.00002 1.86865 A3 1.91401 -0.00000 -0.00001 0.00001 0.00001 1.91401 A4 2.11157 0.00001 -0.00003 0.00001 -0.00001 2.11155 A5 2.25556 -0.00000 0.00003 -0.00004 -0.00001 2.25556 A6 1.79082 -0.00000 0.00001 -0.00003 -0.00002 1.79080 A7 1.78715 0.00001 -0.00001 0.00000 -0.00001 1.78715 A8 1.95435 0.00001 0.00001 0.00001 0.00002 1.95437 A9 2.00625 -0.00000 -0.00000 0.00002 0.00002 2.00627 A10 2.12424 0.00000 0.00001 -0.00000 0.00000 2.12425 A11 2.15267 0.00000 -0.00001 -0.00001 -0.00002 2.15265 A12 1.92652 0.00000 0.00001 -0.00001 0.00000 1.92652 A13 2.14308 0.00001 -0.00002 0.00007 0.00005 2.14313 A14 2.21355 -0.00001 0.00002 -0.00007 -0.00005 2.21350 A15 1.94479 0.00001 -0.00002 0.00004 0.00002 1.94480 A16 1.90236 -0.00000 0.00000 -0.00005 -0.00005 1.90231 A17 1.85972 -0.00000 -0.00002 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0.00004 -0.00004 -0.00000 -0.00123 D116 3.13973 0.00000 0.00001 0.00001 0.00002 3.13975 D117 0.00014 0.00000 -0.00003 0.00004 0.00001 0.00015 D118 3.14048 0.00000 -0.00003 0.00005 0.00003 3.14050 D119 -3.14081 -0.00000 0.00000 -0.00001 -0.00001 -3.14082 D120 -0.00047 0.00000 0.00001 0.00000 0.00001 -0.00047 D121 3.13039 -0.00000 0.00004 -0.00004 0.00000 3.13040 D122 0.00132 -0.00000 -0.00001 -0.00002 -0.00003 0.00128 D123 -0.00997 -0.00000 0.00004 -0.00005 -0.00001 -0.00998 D124 -3.13905 -0.00000 -0.00001 -0.00003 -0.00004 -3.13910 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001867 0.000006 NO RMS Displacement 0.000368 0.000004 NO Predicted change in Energy=-2.241017D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.962959 7.947389 6.664810 2 9 0 -2.011488 10.802939 2.889832 3 9 0 2.350677 9.529901 -0.057238 4 8 0 1.107134 8.410623 4.442253 5 7 0 1.134046 11.170777 5.057441 6 7 0 2.182833 10.901525 5.860526 7 7 0 2.701119 12.556251 4.412655 8 7 0 -0.482977 7.355766 6.490605 9 7 0 3.712494 4.224831 12.039486 10 6 0 3.095297 11.756466 5.438941 11 6 0 1.461618 12.153412 4.199230 12 6 0 -0.086751 10.392812 5.138020 13 6 0 -0.044903 9.172734 4.182726 14 6 0 -1.330117 8.307760 4.366025 15 6 0 -1.303270 7.079228 3.446829 16 6 0 -1.463162 7.860641 5.798646 17 6 0 -2.194659 7.255865 8.035739 18 6 0 -0.875957 7.013056 7.769617 19 6 0 2.937908 4.698107 11.320577 20 6 0 0.107458 6.424343 8.696821 21 6 0 -0.142527 6.373056 10.074428 22 6 0 0.780023 5.804816 10.938568 23 6 0 1.975634 5.285603 10.427716 24 6 0 2.241800 5.338941 9.055239 25 6 0 1.309612 5.906267 8.199164 26 6 0 0.061203 9.664504 2.744194 27 6 0 1.175475 9.353370 1.965911 28 6 0 1.266009 9.842771 0.671949 29 6 0 0.286734 10.641213 0.103569 30 6 0 -0.829807 10.957655 0.871008 31 6 0 -0.920165 10.467467 2.162957 32 1 0 4.075825 11.809335 5.890340 33 1 0 0.773651 12.537578 3.458425 34 1 0 0.973862 7.975141 5.303792 35 1 0 -2.195411 8.927968 4.118623 36 1 0 -2.751170 7.051345 8.938295 37 1 0 -1.056173 6.794554 10.479511 38 1 0 0.585214 5.768242 12.004303 39 1 0 3.170364 4.935288 8.667704 40 1 0 1.504837 5.945103 7.133790 41 1 0 1.965837 8.736594 2.373674 42 1 0 0.400077 11.002908 -0.911249 43 1 0 -1.629124 11.578409 0.483804 44 1 0 -0.935117 11.037945 4.903917 45 1 0 -0.171123 10.052750 6.171693 46 1 0 -0.415434 6.478716 3.655573 47 1 0 -2.191220 6.465101 3.610832 48 1 0 -1.282584 7.385946 2.398687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828035 0.000000 3 F 8.713495 5.416118 0.000000 4 O 4.660473 4.225990 4.800479 0.000000 5 N 5.455210 3.837736 5.507504 2.828008 0.000000 6 N 5.987735 5.140726 6.076961 3.061571 1.348108 7 N 7.641701 5.253737 5.409394 4.441609 2.188836 8 N 2.555519 5.213915 7.458599 2.799450 4.384407 9 N 9.343781 12.639289 13.278894 9.056859 10.180545 10 C 7.260461 5.786746 5.976624 4.017566 2.082086 11 C 6.583813 3.949780 5.078460 3.767385 1.345140 12 C 4.072315 2.987836 5.803135 2.416304 1.449851 13 C 4.022097 2.862970 4.882997 1.405474 2.479359 14 C 2.842614 2.978142 5.882782 2.440612 3.840184 15 C 3.723395 3.831167 5.624554 2.928059 5.027459 16 C 1.734116 4.173605 7.184927 2.957821 4.272221 17 C 1.716955 6.252651 9.556547 5.014823 5.939450 18 C 2.539518 6.282113 8.832063 4.117912 5.355619 19 C 8.188665 11.525752 12.375207 8.027818 9.185655 20 C 3.984495 7.575167 9.555630 4.800626 6.068575 21 C 4.696685 8.644957 10.901026 6.118392 7.058181 22 C 6.071700 9.877040 11.715415 7.007093 7.969098 23 C 6.755314 10.156665 11.317640 6.807776 8.011454 24 C 6.293463 9.271353 10.030615 5.657061 7.156802 25 C 4.977477 7.949597 9.076491 4.519643 6.133213 26 C 5.240732 2.369239 3.620473 2.355757 2.961581 27 C 6.417404 3.620997 2.346357 2.650606 3.586396 28 C 7.575687 4.072213 1.343914 4.036271 4.584054 29 C 7.801736 3.615417 2.349624 4.946996 5.053635 30 C 6.868783 2.344346 3.607714 4.795092 4.629078 31 C 5.548918 1.353468 4.062844 3.679095 3.618352 32 H 8.065911 6.860850 6.598912 4.739338 3.123386 33 H 6.731493 3.330055 4.888049 4.255689 2.134217 34 H 4.165538 4.768224 5.749220 0.974503 3.209117 35 H 2.834385 2.249282 6.202181 3.358450 4.122724 36 H 2.452852 7.155801 10.634458 6.078532 6.864813 37 H 4.417783 8.636145 11.406657 6.613627 7.303919 38 H 6.771145 10.731478 12.757261 8.027402 8.817454 39 H 7.120533 9.729580 9.894794 5.847162 7.487450 40 H 4.918363 7.346720 8.079424 3.671693 5.635280 41 H 6.582532 4.511687 2.585879 2.263327 3.717489 42 H 8.834188 4.505980 2.589194 5.989979 6.015991 43 H 7.291657 2.556663 4.508650 5.761188 5.359051 44 H 4.094438 2.295722 6.138705 3.359575 2.079099 45 H 3.531297 3.836709 6.740357 2.705824 2.048171 46 H 4.207421 4.672542 5.544913 2.582508 5.136298 47 H 3.481314 4.401020 6.593675 3.918604 5.940829 48 H 4.619382 3.528224 4.881464 3.307095 5.218622 6 7 8 9 10 6 N 0.000000 7 N 2.258997 0.000000 8 N 4.480619 6.442156 0.000000 9 N 9.224838 11.340370 7.628553 0.000000 10 C 1.319564 1.359520 5.768553 10.033626 0.000000 11 C 2.201653 1.320678 5.661206 11.375344 2.088865 12 C 2.435532 3.602616 3.348152 10.005423 3.474988 13 C 3.281240 4.363678 2.969779 10.016409 4.256125 14 C 4.615405 5.856851 2.477454 10.048892 5.712181 15 C 5.708660 6.853154 3.164478 10.350807 6.722533 16 C 4.748061 6.427360 1.301717 8.885640 6.007195 17 C 6.097936 8.073999 2.308089 7.753168 7.415012 18 C 5.302925 7.402140 1.381216 6.860019 6.610813 19 C 8.298475 10.465462 6.488008 1.157930 9.189061 20 C 5.691828 7.917162 2.466486 5.385865 6.926218 21 C 6.608426 8.852902 3.731677 4.830891 7.807198 22 C 7.330132 9.584364 4.876986 3.508241 8.427843 23 C 7.241598 9.464122 5.082440 2.596097 8.247035 24 C 6.414983 8.593842 4.250805 3.508548 7.415571 25 C 5.584294 7.777931 2.869424 4.832095 6.710613 26 C 3.967753 4.256186 4.434185 11.372089 4.565490 27 C 4.310403 4.309592 5.216679 11.585132 4.639237 28 C 5.374278 4.838946 6.565128 12.913847 5.452773 29 C 6.066754 5.297626 7.223630 13.977550 6.131722 30 C 5.828760 5.250353 6.683843 13.809356 6.075406 31 C 4.846548 4.747405 5.348117 12.568925 5.340181 32 H 2.099626 2.152035 6.401349 9.770809 1.080736 33 H 3.229946 2.150822 6.133873 12.303380 3.150019 34 H 3.214853 4.976354 1.978517 8.181351 4.337876 35 H 5.108637 6.101384 3.321227 10.943624 6.142901 36 H 6.974305 8.972896 3.350905 7.706200 8.280388 37 H 6.978065 9.171758 4.068770 5.637125 8.201379 38 H 8.163883 10.401310 5.836278 3.487583 9.233815 39 H 6.667191 8.740978 4.893401 3.488204 7.547119 40 H 5.162073 7.248651 2.520925 5.647914 6.258915 41 H 4.110006 4.391795 4.985228 10.809012 4.448727 42 H 7.003244 6.004300 8.298726 14.987860 6.939522 43 H 6.625581 5.928157 7.431421 14.701760 6.848740 44 H 3.264250 3.970995 4.034904 10.905739 4.128773 45 H 2.521577 4.196606 2.733620 9.136636 3.756204 46 H 5.583372 6.871863 2.968364 9.613001 6.584852 47 H 6.623844 7.853661 3.464747 10.531612 7.699856 48 H 6.029323 6.830666 4.169421 11.308778 6.892781 11 12 13 14 15 11 C 0.000000 12 C 2.525567 0.000000 13 C 3.339808 1.550138 0.000000 14 C 4.755065 2.547425 1.559985 0.000000 15 C 5.827354 3.914061 2.551038 1.534579 0.000000 16 C 5.435104 2.956826 2.518779 1.506658 2.483388 17 C 7.216172 4.762403 4.810567 3.914168 4.678019 18 C 6.680957 4.355560 4.268566 3.669735 4.344361 19 C 10.415114 8.933210 8.936911 8.922524 9.254903 20 C 7.408394 5.333997 5.287147 4.936565 5.475531 21 C 8.396650 6.366291 6.523793 6.143233 6.765431 22 C 9.283745 7.446299 7.593733 7.342734 7.879745 23 C 9.285745 7.636616 7.628386 7.536944 7.918402 24 C 8.403959 6.805025 6.608205 6.600091 6.859328 25 C 7.419528 5.607986 5.351288 5.237202 5.548664 26 C 3.205146 2.506536 1.523965 2.531178 3.006515 27 C 3.593024 3.568743 2.536970 3.623788 3.675461 28 C 4.221260 4.698755 3.806967 4.768892 4.683837 29 C 4.521232 5.054393 4.348095 5.121303 5.137435 30 C 4.213968 4.367902 3.843110 4.414453 4.679874 31 C 3.558330 3.090494 2.553798 3.112219 3.643523 32 H 3.132462 4.460893 5.181507 6.618819 7.568310 33 H 1.081515 2.856808 3.537911 4.810503 5.840147 34 H 4.349242 2.645281 1.931036 2.509654 3.071856 35 H 4.876869 2.762496 2.165342 1.092977 2.159875 36 H 8.138637 5.718970 5.868528 4.950114 5.679207 37 H 8.631255 6.512969 6.806461 6.303931 7.042777 38 H 10.122137 8.305663 8.553636 8.274112 8.860893 39 H 8.659583 7.269940 6.957652 7.080419 7.201903 40 H 6.867067 5.128193 4.639836 4.612985 4.771308 41 H 3.906602 3.820705 2.739701 3.875136 3.819108 42 H 5.344859 6.099415 5.431033 6.173088 6.106513 43 H 4.867001 5.044430 4.688182 5.085095 5.397066 44 H 2.735908 1.091204 2.188975 2.810562 4.234392 45 H 3.311983 1.091439 2.178612 2.765627 4.189089 46 H 6.001755 4.198312 2.770003 2.164899 1.091989 47 H 6.785743 4.710414 3.502144 2.169610 1.092018 48 H 5.788034 4.239717 2.811985 2.173113 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.430108 0.000000 18 C 2.224396 1.367023 0.000000 19 C 7.737103 6.608747 5.702094 0.000000 20 C 3.595722 2.535390 1.474244 4.227935 0.000000 21 C 4.715855 3.024376 2.501933 3.721213 1.401044 22 C 5.973031 4.402351 3.774171 2.455037 2.421072 23 C 6.315412 5.195655 4.263937 1.438167 2.789769 24 C 5.539956 4.939246 3.765089 2.454993 2.421152 25 C 4.155759 3.758728 2.487208 3.722126 1.400442 26 C 3.860996 6.236257 5.758761 10.319636 6.777503 27 C 4.886768 7.252595 6.585473 10.596576 7.417884 28 C 6.136794 8.537782 7.935503 11.943874 8.799231 29 C 6.574771 8.974253 8.560588 12.968057 9.573824 30 C 5.854422 8.179208 7.946874 12.750338 9.092455 31 C 4.506509 6.813831 6.585557 11.490530 7.752048 32 H 6.803012 8.040883 7.145357 9.019529 7.254131 33 H 5.688032 7.593363 7.199162 11.311709 8.078134 34 H 2.489393 4.245046 3.229200 7.127281 3.829918 35 H 2.120815 4.259076 4.328696 9.803614 5.703617 36 H 3.488742 1.079880 2.209909 6.601410 2.936528 37 H 4.817954 2.735138 2.724655 4.588591 2.160805 38 H 6.861790 5.068552 4.649425 2.673545 3.405607 39 H 6.185365 5.879450 4.636421 2.673580 3.405808 40 H 3.776362 4.027143 2.685700 4.597595 2.150675 41 H 4.925014 7.180617 6.337396 9.864146 6.984430 42 H 7.639908 10.040995 9.638704 13.993165 10.647248 43 H 6.488211 8.719859 8.630920 13.624683 9.850571 44 H 3.342848 5.069407 4.941201 9.816690 6.062871 45 H 2.571744 3.923256 3.505695 8.052906 4.429359 46 H 2.756849 4.791185 4.174082 8.553816 5.068585 47 H 2.695206 4.495011 4.396097 9.427110 5.581475 48 H 3.437683 5.711843 5.399193 10.229231 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385905 0.000000 23 C 2.407067 1.400014 0.000000 24 C 2.791622 2.429148 1.399065 0.000000 25 C 2.417274 2.791970 2.407334 1.386975 0.000000 26 C 8.037876 9.086345 9.048554 7.955802 6.740887 27 C 8.738846 9.656976 9.422798 8.216524 7.124180 28 C 10.120746 11.042860 10.791031 9.566411 8.494523 29 C 10.854466 11.875659 11.752572 10.586254 9.434227 30 C 10.305039 11.423619 11.461821 10.391649 9.153988 31 C 8.942052 10.081782 10.175639 9.154418 7.887474 32 H 8.053211 8.508888 8.219347 7.432781 6.915838 33 H 9.089125 10.063929 10.129508 9.235809 8.169219 34 H 5.154800 6.041406 5.872969 4.757160 3.574373 35 H 6.798053 8.069631 8.394588 7.545869 6.169820 36 H 2.925046 4.245498 5.261074 5.279750 4.283394 37 H 1.084667 2.135868 3.386956 3.876079 3.403818 38 H 2.149378 1.084011 2.156812 3.409627 3.875938 39 H 3.875731 3.409785 2.155863 1.084136 2.150519 40 H 3.397691 3.875742 3.392129 2.145347 1.083809 41 H 8.326651 9.130109 8.762250 7.500901 6.509816 42 H 11.933777 12.945373 12.796174 11.610484 10.478674 43 H 11.012980 12.183614 12.307521 11.286475 10.016792 44 H 7.008820 8.169722 8.489657 7.733365 6.498582 45 H 5.363982 6.455442 6.741513 6.029679 4.847322 46 H 6.425523 7.411160 7.280292 6.125062 4.893639 47 H 6.781127 7.934733 8.076125 7.110659 5.798354 48 H 7.825769 8.926583 8.915870 7.805203 6.523378 26 27 28 29 30 26 C 0.000000 27 C 1.394321 0.000000 28 C 2.403651 1.386380 0.000000 29 C 2.824487 2.432431 1.385476 0.000000 30 C 2.444374 2.791720 2.382233 1.391317 0.000000 31 C 1.394873 2.381543 2.718953 2.393297 1.384767 32 H 5.533148 5.463052 6.244521 7.014873 7.069956 33 H 3.045040 3.539525 3.907538 3.884373 3.429572 34 H 3.199755 3.616851 5.002736 5.884080 5.638988 35 H 2.742963 4.022189 4.969694 5.021644 4.065895 36 H 7.287313 8.326584 9.605325 10.008416 9.166898 37 H 8.325880 9.165652 10.529598 11.147213 10.474062 38 H 10.060073 10.675714 12.061822 12.863219 12.364569 39 H 8.192700 8.271218 9.572986 10.687249 10.632908 40 H 5.931827 6.199333 7.550116 8.541734 8.354560 41 H 2.150798 1.082292 2.146918 3.405927 3.873854 42 H 3.907483 3.405916 2.145290 1.083294 2.165895 43 H 3.410220 3.874689 3.380774 2.166432 1.083591 44 H 2.746525 3.990523 4.917617 4.969271 4.035083 45 H 3.457233 4.471136 5.688288 6.113759 5.417562 46 H 3.347691 3.694534 4.800638 5.516896 5.290217 47 H 4.007573 4.731014 5.656688 5.990079 5.435358 48 H 2.667764 3.178067 3.938647 4.281015 3.910999 31 32 33 34 35 31 C 0.000000 32 H 6.376042 0.000000 33 H 2.971971 4.165201 0.000000 34 H 4.434397 4.966614 4.925575 0.000000 35 H 2.796594 7.125283 4.720220 3.515224 0.000000 36 H 7.805619 8.862075 8.517752 5.285724 5.201906 37 H 9.092517 8.517390 9.253444 5.683564 6.805161 38 H 11.009132 9.276838 10.903736 7.065289 8.938663 39 H 9.468325 7.469011 9.522375 5.037979 8.088707 40 H 7.144340 6.522681 7.583117 2.784220 5.628548 41 H 3.371844 5.124522 4.128617 3.185815 4.516354 42 H 3.388285 7.773227 4.646377 6.937098 6.028394 43 H 2.134565 7.863231 3.942296 6.556779 4.534029 44 H 2.799738 5.165038 2.694111 3.631098 2.580122 45 H 4.099149 4.604489 3.798524 2.526005 3.094830 46 H 4.288682 7.319911 6.177588 2.624130 3.062934 47 H 4.441943 8.545926 6.759339 3.894108 2.514673 48 H 3.111702 7.776282 5.647164 3.725364 2.483800 36 37 38 39 40 36 H 0.000000 37 H 2.305277 0.000000 38 H 4.709375 2.464236 0.000000 39 H 6.294083 4.960155 4.302291 0.000000 40 H 4.753273 4.298161 4.959727 2.479233 0.000000 41 H 8.257389 8.866153 10.171837 7.450881 5.537477 42 H 11.070625 12.230303 13.937270 11.672482 9.566845 43 H 9.655657 11.096292 13.091342 11.581984 9.261650 44 H 5.955437 7.007729 8.971993 8.262172 6.071470 45 H 4.828992 5.473249 7.276565 6.601819 4.539519 46 H 5.804371 6.861227 8.438446 6.353076 4.008763 47 H 5.388793 6.969622 8.868177 7.527208 5.132491 48 H 6.710825 8.105598 9.918341 8.070628 5.680400 41 42 43 44 45 41 H 0.000000 42 H 4.287015 0.000000 43 H 4.956941 2.528840 0.000000 44 H 4.484851 5.966584 4.506789 0.000000 45 H 4.552341 7.169179 6.066752 1.778075 0.000000 46 H 3.523028 6.479909 6.126991 4.755523 4.377701 47 H 4.896055 6.910551 6.019980 4.915360 4.848714 48 H 3.518113 5.183574 4.622079 4.442297 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776169 1.772814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359047 0.0722473 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922592604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000245 -0.000050 0.000101 Rot= 1.000000 0.000003 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3586 3420. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1110 590. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88278716 A.U. after 6 cycles NFock= 6 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001861 -0.000006873 -0.000002902 2 9 -0.000003512 0.000001805 0.000000396 3 9 -0.000002916 0.000004001 0.000002576 4 8 0.000004943 0.000004470 0.000000380 5 7 -0.000022430 -0.000000348 0.000008893 6 7 0.000004818 0.000004052 -0.000002353 7 7 -0.000006482 -0.000003074 0.000010233 8 7 -0.000006578 -0.000001052 -0.000003428 9 7 -0.000002557 0.000002334 -0.000003891 10 6 0.000008283 0.000008457 -0.000001056 11 6 -0.000002466 -0.000006275 -0.000003074 12 6 0.000008947 0.000002357 -0.000005359 13 6 -0.000008127 -0.000007118 0.000007733 14 6 0.000012131 0.000009237 0.000002472 15 6 -0.000007601 -0.000003096 -0.000000470 16 6 0.000002468 -0.000001536 0.000004125 17 6 0.000001447 0.000002365 0.000002321 18 6 0.000001497 -0.000005285 -0.000001313 19 6 0.000004846 0.000000529 0.000004461 20 6 -0.000000526 0.000000645 -0.000002768 21 6 0.000001727 -0.000005231 0.000001300 22 6 -0.000005834 0.000003137 -0.000004768 23 6 0.000006155 -0.000003529 0.000001857 24 6 -0.000006818 0.000005045 -0.000003546 25 6 0.000008591 -0.000000682 -0.000000102 26 6 0.000003625 -0.000002343 -0.000008328 27 6 0.000000640 -0.000001976 0.000006051 28 6 0.000001312 0.000003686 -0.000004630 29 6 0.000004476 0.000001265 -0.000003103 30 6 -0.000000220 -0.000001220 0.000006119 31 6 -0.000001684 0.000001876 -0.000007611 32 1 -0.000001880 0.000002911 0.000003019 33 1 -0.000000153 0.000004110 -0.000000032 34 1 -0.000001711 0.000000003 -0.000001653 35 1 0.000000245 -0.000000198 -0.000000418 36 1 -0.000000963 -0.000002482 -0.000002006 37 1 0.000000002 -0.000002609 0.000000679 38 1 -0.000000133 -0.000001575 0.000001112 39 1 0.000004019 0.000000688 -0.000000190 40 1 0.000003089 -0.000000321 0.000000469 41 1 -0.000000444 0.000003285 0.000001736 42 1 0.000000463 0.000000898 0.000001568 43 1 -0.000002621 -0.000000447 0.000000919 44 1 -0.000006177 -0.000002240 -0.000000643 45 1 -0.000002776 -0.000002409 0.000000319 46 1 0.000005404 0.000000602 -0.000000323 47 1 0.000004440 -0.000002448 -0.000002009 48 1 0.000002902 -0.000003393 -0.000002763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022430 RMS 0.000004415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010399 RMS 0.000002397 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.05D-08 DEPred=-2.24D-08 R= 9.15D-01 Trust test= 9.15D-01 RLast= 1.18D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00291 0.00321 0.00690 0.00799 Eigenvalues --- 0.00988 0.01119 0.01261 0.01421 0.01630 Eigenvalues --- 0.01766 0.01795 0.01874 0.02094 0.02101 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02198 Eigenvalues --- 0.02209 0.02212 0.02215 0.02218 0.02233 Eigenvalues --- 0.02244 0.02260 0.02266 0.02272 0.02356 Eigenvalues --- 0.02384 0.02472 0.02506 0.02634 0.03162 Eigenvalues --- 0.04438 0.04729 0.04883 0.05018 0.05496 Eigenvalues --- 0.05603 0.05664 0.05871 0.06241 0.06684 Eigenvalues --- 0.07045 0.08325 0.08507 0.09459 0.12648 Eigenvalues --- 0.15386 0.15808 0.15955 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16029 0.16234 0.16787 0.17305 Eigenvalues --- 0.18712 0.19438 0.20723 0.22010 0.22153 Eigenvalues --- 0.22527 0.22929 0.23290 0.23535 0.23935 Eigenvalues --- 0.24201 0.24615 0.24697 0.24819 0.24992 Eigenvalues --- 0.25021 0.25131 0.25303 0.25932 0.25980 Eigenvalues --- 0.27346 0.28717 0.29112 0.29566 0.30660 Eigenvalues --- 0.31363 0.33044 0.34477 0.34541 0.34573 Eigenvalues --- 0.34638 0.34719 0.34859 0.35099 0.35362 Eigenvalues --- 0.35416 0.35493 0.35541 0.35550 0.35596 Eigenvalues --- 0.35608 0.35763 0.35792 0.36076 0.36740 Eigenvalues --- 0.38468 0.39786 0.39914 0.41937 0.42531 Eigenvalues --- 0.42965 0.43414 0.44997 0.45796 0.46522 Eigenvalues --- 0.46727 0.46904 0.47036 0.47261 0.47628 Eigenvalues --- 0.47764 0.48118 0.50001 0.50923 0.52638 Eigenvalues --- 0.53491 0.53707 0.54511 0.56184 0.60141 Eigenvalues --- 0.64830 0.67518 1.29691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-5.41809380D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20929 0.05022 -0.36067 0.03061 0.07054 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027006 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00001 0.00000 -0.00001 3.27700 R2 3.24458 0.00000 -0.00000 0.00001 0.00000 3.24458 R3 2.55768 0.00000 -0.00001 0.00001 0.00000 2.55768 R4 2.53963 -0.00000 0.00002 -0.00001 0.00001 2.53963 R5 2.65596 -0.00000 0.00002 0.00000 0.00002 2.65598 R6 1.84154 -0.00000 -0.00000 0.00001 0.00000 1.84155 R7 2.54756 0.00001 0.00002 0.00001 0.00002 2.54758 R8 2.54195 0.00000 -0.00002 0.00001 -0.00001 2.54194 R9 2.73982 -0.00000 0.00000 -0.00001 -0.00001 2.73981 R10 2.49361 0.00000 -0.00000 0.00001 0.00000 2.49362 R11 2.56912 -0.00001 -0.00001 -0.00001 -0.00002 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00001 2.49573 R13 2.45989 -0.00001 -0.00001 0.00000 -0.00001 2.45988 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00001 2.61011 R15 2.18817 -0.00001 -0.00001 0.00000 -0.00001 2.18816 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92934 -0.00000 -0.00004 0.00001 -0.00003 2.92931 R19 2.06208 0.00000 0.00001 -0.00000 0.00001 2.06209 R20 2.06252 0.00000 0.00001 -0.00000 0.00000 2.06253 R21 2.94794 -0.00001 -0.00003 0.00000 -0.00003 2.94792 R22 2.87988 0.00001 -0.00002 0.00003 0.00002 2.87989 R23 2.89993 0.00001 -0.00001 0.00003 0.00002 2.89995 R24 2.84717 0.00000 0.00000 0.00000 0.00000 2.84717 R25 2.06543 0.00000 0.00001 -0.00000 0.00001 2.06544 R26 2.06356 0.00000 -0.00001 0.00001 0.00000 2.06356 R27 2.06362 -0.00000 0.00001 -0.00001 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 0.00001 0.00001 2.58330 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 -0.00001 0.00001 0.00000 2.78592 R32 2.71774 -0.00000 0.00002 -0.00002 0.00001 2.71775 R33 2.64759 0.00000 -0.00002 0.00002 -0.00000 2.64759 R34 2.64645 0.00000 -0.00001 0.00002 0.00001 2.64646 R35 2.61898 -0.00000 0.00000 -0.00001 -0.00001 2.61897 R36 2.04972 0.00000 0.00001 -0.00000 0.00000 2.04973 R37 2.64564 0.00000 -0.00002 0.00002 -0.00000 2.64564 R38 2.04848 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00001 0.00001 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00001 -0.00001 2.62100 R41 2.04872 0.00000 -0.00000 0.00001 0.00001 2.04872 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 0.00000 -0.00001 -0.00001 2.63488 R44 2.63593 0.00001 0.00001 0.00000 0.00001 2.63594 R45 2.61988 0.00000 -0.00001 0.00001 0.00000 2.61988 R46 2.04523 -0.00000 -0.00001 -0.00000 -0.00001 2.04523 R47 2.61817 -0.00000 -0.00001 0.00000 -0.00001 2.61816 R48 2.62921 0.00000 0.00000 0.00000 0.00001 2.62922 R49 2.04713 -0.00000 -0.00001 0.00000 -0.00001 2.04712 R50 2.61683 -0.00000 0.00000 -0.00001 -0.00001 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56246 -0.00000 0.00000 -0.00001 -0.00000 1.56245 A2 1.86865 -0.00000 -0.00002 0.00003 0.00000 1.86865 A3 1.91401 -0.00001 0.00001 -0.00003 -0.00002 1.91399 A4 2.11155 0.00001 -0.00002 0.00003 0.00001 2.11157 A5 2.25556 0.00000 -0.00000 0.00000 -0.00000 2.25555 A6 1.79080 0.00001 -0.00002 0.00004 0.00002 1.79082 A7 1.78715 0.00001 -0.00001 0.00002 0.00002 1.78716 A8 1.95437 0.00000 0.00001 0.00001 0.00001 1.95438 A9 2.00627 -0.00001 0.00002 -0.00004 -0.00002 2.00625 A10 2.12425 0.00000 0.00000 0.00001 0.00001 2.12425 A11 2.15265 0.00000 -0.00002 0.00003 0.00001 2.15266 A12 1.92652 0.00000 0.00000 0.00000 0.00001 1.92653 A13 2.14313 0.00000 0.00003 0.00001 0.00004 2.14316 A14 2.21350 -0.00000 -0.00003 -0.00001 -0.00004 2.21345 A15 1.94480 0.00001 0.00003 0.00001 0.00003 1.94484 A16 1.90231 0.00000 -0.00003 0.00005 0.00002 1.90233 A17 1.85971 -0.00000 -0.00003 0.00002 -0.00001 1.85970 A18 1.93276 -0.00000 -0.00003 -0.00000 -0.00003 1.93272 A19 1.91825 -0.00000 0.00003 -0.00004 -0.00001 1.91824 A20 1.90423 0.00000 0.00003 -0.00003 0.00000 1.90423 A21 1.91253 -0.00000 0.00002 -0.00002 -0.00001 1.91252 A22 1.93151 0.00000 -0.00005 0.00007 0.00002 1.93154 A23 1.86733 -0.00000 -0.00002 0.00002 -0.00000 1.86733 A24 1.91959 -0.00000 -0.00001 -0.00002 -0.00003 1.91956 A25 1.90669 0.00000 0.00002 -0.00001 0.00001 1.90670 A26 1.92538 0.00000 0.00004 -0.00003 0.00001 1.92538 A27 1.93810 0.00000 0.00001 0.00002 0.00002 1.93812 A28 1.92733 0.00000 0.00002 -0.00000 0.00002 1.92735 A29 1.88705 -0.00000 -0.00000 -0.00000 -0.00001 1.88704 A30 1.91083 -0.00000 -0.00003 -0.00001 -0.00004 1.91079 A31 1.90980 0.00000 0.00001 0.00000 0.00001 1.90981 A32 1.88991 0.00000 -0.00000 -0.00000 -0.00001 1.88990 A33 1.91768 -0.00000 -0.00000 -0.00002 -0.00003 1.91766 A34 1.92414 0.00000 0.00001 0.00001 0.00002 1.92416 A35 1.92870 0.00000 0.00001 0.00003 0.00004 1.92873 A36 1.89984 0.00000 0.00000 -0.00001 -0.00000 1.89983 A37 1.89912 -0.00000 -0.00001 -0.00001 -0.00002 1.89909 A38 1.89381 -0.00000 -0.00000 0.00000 -0.00000 1.89381 A39 1.98792 0.00000 -0.00000 0.00000 0.00000 1.98793 A40 2.13704 0.00000 -0.00002 0.00003 0.00001 2.13705 A41 2.15803 -0.00000 0.00002 -0.00003 -0.00001 2.15802 A42 1.92598 -0.00000 -0.00001 0.00001 0.00001 1.92598 A43 2.10950 -0.00000 0.00000 -0.00002 -0.00001 2.10949 A44 2.24746 0.00000 0.00000 0.00000 0.00001 2.24747 A45 1.99397 -0.00000 -0.00000 -0.00001 -0.00001 1.99396 A46 2.08482 -0.00000 -0.00001 0.00000 -0.00000 2.08482 A47 2.20431 0.00000 0.00001 0.00001 0.00002 2.20432 A48 2.11065 -0.00000 -0.00000 -0.00001 -0.00001 2.11064 A49 2.09076 0.00000 0.00001 0.00001 0.00002 2.09077 A50 2.08178 -0.00000 -0.00001 -0.00000 -0.00001 2.08177 A51 2.10520 0.00000 0.00000 0.00000 0.00001 2.10521 A52 2.09819 0.00000 -0.00000 0.00001 0.00001 2.09820 A53 2.07965 -0.00000 -0.00000 -0.00001 -0.00002 2.07963 A54 2.08635 0.00000 0.00001 -0.00000 0.00001 2.08636 A55 2.10275 -0.00000 -0.00000 -0.00000 -0.00000 2.10275 A56 2.09405 -0.00000 -0.00001 0.00000 -0.00000 2.09404 A57 2.09021 0.00000 0.00001 -0.00000 0.00001 2.09022 A58 2.09130 0.00000 0.00001 -0.00000 0.00001 2.09130 A59 2.10167 -0.00000 -0.00002 0.00000 -0.00002 2.10166 A60 2.08659 0.00000 0.00001 0.00000 0.00001 2.08660 A61 2.09372 -0.00000 -0.00001 -0.00000 -0.00001 2.09371 A62 2.10287 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 -0.00000 -0.00000 -0.00000 2.10473 A64 2.08367 0.00000 -0.00000 0.00002 0.00001 2.08368 A65 2.09476 -0.00000 0.00000 -0.00001 -0.00001 2.09475 A66 2.10659 -0.00000 -0.00001 -0.00000 -0.00001 2.10658 A67 2.12953 0.00000 -0.00000 0.00000 0.00000 2.12953 A68 2.04666 -0.00000 0.00001 -0.00000 0.00000 2.04667 A69 2.08793 -0.00000 -0.00001 0.00000 -0.00001 2.08791 A70 2.09493 -0.00000 0.00002 -0.00001 0.00000 2.09493 A71 2.10033 0.00000 -0.00000 0.00001 0.00001 2.10033 A72 2.06796 0.00000 -0.00001 0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 -0.00002 0.00001 -0.00001 2.07377 A74 2.14144 0.00000 0.00003 -0.00001 0.00002 2.14146 A75 2.06237 -0.00000 -0.00002 0.00000 -0.00001 2.06235 A76 2.09760 0.00000 0.00002 -0.00001 0.00001 2.09761 A77 2.12322 0.00000 -0.00000 0.00001 0.00000 2.12322 A78 2.07885 0.00000 0.00001 -0.00000 0.00001 2.07885 A79 2.12370 0.00000 -0.00001 0.00001 0.00001 2.12371 A80 2.08063 -0.00000 -0.00000 -0.00001 -0.00001 2.08062 A81 2.07851 0.00000 0.00001 -0.00001 0.00001 2.07852 A82 2.05547 -0.00000 -0.00000 0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 -0.00001 0.00001 -0.00000 2.14913 A84 3.14152 0.00000 -0.00005 0.00006 0.00001 3.14153 A85 3.14192 0.00000 0.00010 -0.00007 0.00004 3.14196 D1 -0.00033 0.00000 0.00002 0.00002 0.00004 -0.00029 D2 3.12100 0.00000 0.00004 -0.00011 -0.00007 3.12092 D3 0.00723 -0.00000 -0.00002 -0.00002 -0.00004 0.00719 D4 -3.11253 -0.00000 -0.00005 0.00002 -0.00003 -3.11255 D5 1.23695 -0.00000 -0.00002 0.00010 0.00008 1.23702 D6 -0.88288 0.00000 0.00000 0.00010 0.00010 -0.88278 D7 -2.98106 0.00000 -0.00000 0.00009 0.00008 -2.98098 D8 0.00616 0.00000 0.00004 0.00001 0.00005 0.00621 D9 3.08484 -0.00000 -0.00014 0.00003 -0.00011 3.08473 D10 -0.00739 -0.00000 -0.00005 -0.00002 -0.00007 -0.00746 D11 -3.14032 -0.00000 -0.00000 -0.00000 -0.00001 -3.14033 D12 -3.07933 -0.00000 0.00015 -0.00004 0.00011 -3.07922 D13 0.07092 0.00000 0.00020 -0.00003 0.00017 0.07110 D14 -1.57185 0.00000 0.00003 0.00001 0.00003 -1.57181 D15 2.57318 0.00000 0.00007 -0.00003 0.00004 2.57322 D16 0.52054 0.00000 0.00007 -0.00003 0.00004 0.52058 D17 1.49323 -0.00000 -0.00020 0.00003 -0.00017 1.49306 D18 -0.64493 -0.00000 -0.00015 -0.00001 -0.00016 -0.64508 D19 -2.69756 -0.00000 -0.00016 -0.00001 -0.00016 -2.69773 D20 -0.00316 -0.00000 -0.00003 0.00001 -0.00002 -0.00318 D21 3.13166 -0.00000 -0.00004 0.00000 -0.00003 3.13163 D22 -0.00106 -0.00000 -0.00000 -0.00002 -0.00002 -0.00109 D23 -3.13577 -0.00000 0.00001 -0.00002 -0.00001 -3.13578 D24 0.00500 0.00000 0.00003 0.00002 0.00006 0.00506 D25 3.13750 -0.00000 -0.00002 0.00001 -0.00001 3.13749 D26 -0.00668 -0.00000 -0.00001 -0.00001 -0.00003 -0.00671 D27 -3.12772 0.00000 -0.00003 0.00012 0.00009 -3.12764 D28 0.01261 -0.00000 -0.00000 -0.00001 -0.00001 0.01260 D29 3.14118 0.00000 0.00002 -0.00001 0.00001 3.14119 D30 0.94827 -0.00000 -0.00008 -0.00009 -0.00017 0.94810 D31 3.07526 -0.00000 -0.00013 -0.00003 -0.00016 3.07509 D32 -1.09230 -0.00000 -0.00008 -0.00009 -0.00017 -1.09247 D33 3.06882 0.00000 -0.00012 -0.00002 -0.00015 3.06867 D34 -1.08738 0.00000 -0.00018 0.00004 -0.00014 -1.08752 D35 1.02825 0.00000 -0.00012 -0.00002 -0.00015 1.02811 D36 -1.10917 -0.00000 -0.00009 -0.00009 -0.00017 -1.10934 D37 1.01782 -0.00000 -0.00014 -0.00003 -0.00017 1.01766 D38 3.13345 -0.00000 -0.00008 -0.00009 -0.00017 3.13328 D39 -1.00981 0.00000 0.00004 -0.00007 -0.00003 -1.00985 D40 1.11328 -0.00000 0.00002 -0.00007 -0.00006 1.11322 D41 -3.10514 -0.00000 0.00003 -0.00008 -0.00006 -3.10520 D42 -3.12547 0.00000 0.00005 -0.00007 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-0.00008 3.09474 D61 -1.09448 -0.00000 0.00006 -0.00014 -0.00009 -1.09457 D62 0.99895 0.00000 0.00006 -0.00012 -0.00005 0.99889 D63 2.35091 0.00000 0.00010 0.00002 0.00013 2.35104 D64 -0.81295 -0.00000 0.00013 -0.00012 0.00001 -0.81294 D65 -1.79314 0.00000 0.00011 0.00004 0.00014 -1.79299 D66 1.32619 0.00000 0.00013 -0.00011 0.00002 1.32621 D67 0.28790 0.00000 0.00010 0.00003 0.00013 0.28802 D68 -2.87596 -0.00000 0.00012 -0.00012 0.00000 -2.87595 D69 -0.01262 0.00000 0.00001 0.00002 0.00004 -0.01258 D70 -3.14015 0.00000 -0.00001 0.00002 0.00001 -3.14013 D71 3.10493 0.00000 0.00005 -0.00003 0.00002 3.10495 D72 -0.02259 -0.00000 0.00002 -0.00002 -0.00000 -0.02260 D73 2.86056 0.00000 0.00012 0.00020 0.00032 2.86088 D74 -0.28219 0.00000 0.00012 0.00020 0.00032 -0.28187 D75 -0.29577 0.00000 0.00015 0.00020 0.00035 -0.29542 D76 2.84467 0.00000 0.00015 0.00020 0.00035 2.84502 D77 3.12908 -0.00000 0.00001 -0.00001 0.00001 3.12908 D78 -0.03086 -0.00000 0.00001 0.00000 0.00001 -0.03085 D79 -0.01137 -0.00000 0.00001 -0.00000 0.00001 -0.01136 D80 3.11188 -0.00000 0.00000 0.00000 0.00001 3.11189 D81 -3.13252 0.00000 -0.00001 0.00001 -0.00000 -3.13252 D82 0.00122 -0.00000 -0.00000 0.00000 -0.00000 0.00122 D83 0.00794 0.00000 -0.00001 0.00000 -0.00000 0.00794 D84 -3.14151 -0.00000 -0.00000 -0.00000 -0.00000 -3.14151 D85 0.00697 -0.00000 -0.00001 0.00000 -0.00001 0.00696 D86 3.13931 0.00000 -0.00001 0.00001 0.00000 3.13931 D87 -3.11648 -0.00000 -0.00000 -0.00001 -0.00001 -3.11649 D88 0.01587 0.00000 -0.00000 0.00000 0.00000 0.01587 D89 3.13868 0.00000 -0.00000 0.00001 0.00001 3.13869 D90 0.00093 0.00000 0.00000 0.00000 0.00001 0.00094 D91 0.00629 0.00000 -0.00000 0.00000 0.00000 0.00629 D92 -3.13146 -0.00000 0.00000 -0.00001 -0.00000 -3.13146 D93 3.14113 -0.00000 0.00001 -0.00001 -0.00001 3.14113 D94 0.00306 -0.00000 0.00001 -0.00002 -0.00001 0.00305 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D96 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 -0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 -0.00001 0.00000 -0.00000 -3.13388 D99 3.13786 -0.00000 -0.00000 0.00000 -0.00000 3.13786 D100 0.00417 0.00000 -0.00001 0.00001 -0.00000 0.00417 D101 -3.11095 0.00000 0.00003 -0.00001 0.00003 -3.11092 D102 0.02603 0.00000 0.00001 -0.00000 0.00001 0.02604 D103 0.00051 -0.00000 -0.00001 0.00000 -0.00001 0.00051 D104 3.13749 -0.00000 -0.00003 0.00001 -0.00002 3.13747 D105 -0.01953 0.00000 -0.00001 -0.00001 -0.00002 -0.01955 D106 3.10943 -0.00000 -0.00002 -0.00000 -0.00003 3.10940 D107 -3.13057 0.00000 0.00003 -0.00002 0.00002 -3.13055 D108 -0.00161 -0.00000 0.00002 -0.00001 0.00001 -0.00160 D109 3.14029 0.00000 -0.00001 0.00002 0.00001 3.14030 D110 0.00089 0.00000 0.00001 -0.00000 0.00001 0.00090 D111 0.00333 0.00000 0.00001 0.00002 0.00003 0.00335 D112 -3.13608 0.00000 0.00003 -0.00000 0.00002 -3.13605 D113 -3.14062 -0.00000 0.00001 -0.00001 -0.00001 -3.14063 D114 0.00035 -0.00000 0.00002 -0.00002 0.00000 0.00036 D115 -0.00123 -0.00000 -0.00001 0.00001 -0.00000 -0.00123 D116 3.13975 -0.00000 0.00000 0.00000 0.00001 3.13976 D117 0.00015 -0.00000 0.00002 -0.00002 0.00000 0.00015 D118 3.14050 0.00000 0.00001 0.00000 0.00001 3.14051 D119 -3.14082 -0.00000 0.00000 -0.00001 -0.00001 -3.14082 D120 -0.00047 -0.00000 -0.00000 0.00001 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00004 0.00003 -0.00001 3.13039 D122 0.00128 0.00000 -0.00002 0.00002 -0.00000 0.00128 D123 -0.00998 -0.00000 -0.00003 0.00001 -0.00002 -0.01001 D124 -3.13910 0.00000 -0.00002 0.00000 -0.00001 -3.13911 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001542 0.000006 NO RMS Displacement 0.000270 0.000004 NO Predicted change in Energy=-6.730985D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963009 7.947395 6.664848 2 9 0 -2.011492 10.803046 2.889748 3 9 0 2.350589 9.529688 -0.057303 4 8 0 1.107105 8.410716 4.442279 5 7 0 1.134049 11.170789 5.057512 6 7 0 2.182731 10.901475 5.860735 7 7 0 2.701404 12.555970 4.412767 8 7 0 -0.483006 7.355895 6.490643 9 7 0 3.712594 4.224859 12.039394 10 6 0 3.095365 11.756250 5.439175 11 6 0 1.461882 12.153255 4.199211 12 6 0 -0.086811 10.392914 5.137934 13 6 0 -0.044953 9.172803 4.182707 14 6 0 -1.330165 8.307868 4.366076 15 6 0 -1.303392 7.079278 3.446941 16 6 0 -1.463196 7.860774 5.798708 17 6 0 -2.194680 7.255866 8.035762 18 6 0 -0.875968 7.013101 7.769635 19 6 0 2.938003 4.698164 11.320516 20 6 0 0.107478 6.424386 8.696807 21 6 0 -0.142678 6.372674 10.074365 22 6 0 0.779892 5.804446 10.938487 23 6 0 1.975705 5.285660 10.427675 24 6 0 2.242038 5.339426 9.055248 25 6 0 1.309834 5.906739 8.199185 26 6 0 0.061146 9.664491 2.744138 27 6 0 1.175403 9.353282 1.965868 28 6 0 1.265942 9.842637 0.671886 29 6 0 0.286709 10.641101 0.103474 30 6 0 -0.829815 10.957618 0.870915 31 6 0 -0.920192 10.467484 2.162878 32 1 0 4.075845 11.809047 5.890692 33 1 0 0.774090 12.537468 3.458268 34 1 0 0.973812 7.975219 5.303808 35 1 0 -2.195456 8.928094 4.118686 36 1 0 -2.751195 7.051305 8.938305 37 1 0 -1.056485 6.793827 10.479446 38 1 0 0.584939 5.767544 12.004187 39 1 0 3.170760 4.936104 8.667739 40 1 0 1.505213 5.945892 7.133852 41 1 0 1.965745 8.736503 2.373656 42 1 0 0.400060 11.002748 -0.911357 43 1 0 -1.629118 11.578385 0.483699 44 1 0 -0.935114 11.038087 4.903680 45 1 0 -0.171353 10.052897 6.171610 46 1 0 -0.415512 6.478814 3.655643 47 1 0 -2.191300 6.465123 3.611066 48 1 0 -1.282801 7.385900 2.398768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828200 0.000000 3 F 8.713512 5.416114 0.000000 4 O 4.660506 4.226020 4.800477 0.000000 5 N 5.455244 3.837820 5.507677 2.827940 0.000000 6 N 5.987640 5.140813 6.077265 3.061514 1.348122 7 N 7.641755 5.253924 5.409526 4.441373 2.188840 8 N 2.555511 5.213978 7.458568 2.799446 4.384307 9 N 9.343805 12.639372 13.278793 9.056828 10.180448 10 C 7.260411 5.786897 5.976918 4.017410 2.082113 11 C 6.583942 3.949948 5.078466 3.767167 1.345137 12 C 4.072413 2.987800 5.803152 2.416295 1.449847 13 C 4.022152 2.862990 4.882998 1.405486 2.479371 14 C 2.842618 2.978198 5.882778 2.440629 3.840150 15 C 3.723289 3.831230 5.624572 2.928126 5.027477 16 C 1.734112 4.173685 7.184921 2.957834 4.272149 17 C 1.716958 6.252800 9.556538 5.014836 5.939447 18 C 2.539528 6.282229 8.832034 4.117913 5.355572 19 C 8.188692 11.525838 12.375114 8.027788 9.185551 20 C 3.984508 7.575264 9.555568 4.800601 6.068497 21 C 4.696682 8.645195 10.901093 6.118495 7.058383 22 C 6.071699 9.877248 11.715456 7.007170 7.969250 23 C 6.755338 10.156753 11.317556 6.807746 8.011354 24 C 6.293490 9.271302 10.030386 5.656887 7.156419 25 C 4.977515 7.949538 9.076262 4.519441 6.132800 26 C 5.240792 2.369249 3.620468 2.355772 2.961714 27 C 6.417429 3.621004 2.346359 2.650605 3.586545 28 C 7.575723 4.072207 1.343917 4.036272 4.584223 29 C 7.801817 3.615422 2.349614 4.947008 5.053815 30 C 6.868888 2.344342 3.607706 4.795103 4.629233 31 C 5.549026 1.353468 4.062840 3.679116 3.618487 32 H 8.065801 6.861004 6.599290 4.739195 3.123416 33 H 6.731779 3.330301 4.887875 4.255498 2.134236 34 H 4.165545 4.768263 5.749209 0.974504 3.209051 35 H 2.834406 2.249350 6.202202 3.358467 4.122702 36 H 2.452844 7.155960 10.634450 6.078547 6.864825 37 H 4.417771 8.636515 11.406847 6.613837 7.304355 38 H 6.771132 10.731763 12.757381 8.027544 8.817759 39 H 7.120573 9.729436 9.894446 5.846889 7.486871 40 H 4.918434 7.346535 8.079044 3.671295 5.634581 41 H 6.582526 4.511692 2.585886 2.263316 3.717600 42 H 8.834269 4.505980 2.589185 5.989988 6.016176 43 H 7.291774 2.556644 4.508648 5.761198 5.359197 44 H 4.094686 2.295595 6.138604 3.359558 2.079112 45 H 3.531257 3.836594 6.740422 2.705883 2.048163 46 H 4.207349 4.672551 5.544828 2.582519 5.136245 47 H 3.481128 4.401160 6.593727 3.918638 5.940828 48 H 4.619288 3.528305 4.881560 3.307240 5.218761 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480410 6.441957 0.000000 9 N 9.224614 11.339989 7.628570 0.000000 10 C 1.319566 1.359511 5.768315 10.033230 0.000000 11 C 2.201644 1.320681 5.661088 11.375132 2.088873 12 C 2.435549 3.602613 3.348175 10.005525 3.475008 13 C 3.281259 4.363625 2.969783 10.016428 4.256115 14 C 4.615327 5.856799 2.477442 10.048890 5.712110 15 C 5.708646 6.853128 3.164438 10.350751 6.722510 16 C 4.747893 6.427254 1.301710 8.885654 6.007036 17 C 6.097781 8.073960 2.308078 7.753190 7.414870 18 C 5.302734 7.401996 1.381212 6.860031 6.610597 19 C 8.298236 10.465089 6.488028 1.157927 9.188662 20 C 5.691599 7.916929 2.466483 5.385877 6.925923 21 C 6.608498 8.853002 3.731704 4.830897 7.807228 22 C 7.330159 9.584378 4.877009 3.508252 8.427801 23 C 7.241352 9.463782 5.082455 2.596097 8.246654 24 C 6.414423 8.593145 4.250789 3.508550 7.414835 25 C 5.583698 7.777255 2.869398 4.832098 6.709885 26 C 3.967924 4.256282 4.434187 11.372090 4.565651 27 C 4.310638 4.309664 5.216652 11.585076 4.639438 28 C 5.374551 4.839103 6.565108 12.913782 5.453051 29 C 6.067021 5.297875 7.223639 13.977518 6.132032 30 C 5.828970 5.250615 6.683863 13.809361 6.075678 31 C 4.846713 4.747603 5.348146 12.568955 5.340388 32 H 2.099634 2.152033 6.401064 9.770281 1.080738 33 H 3.229952 2.150802 6.133864 12.303252 3.150018 34 H 3.214752 4.976124 1.978499 8.181335 4.337685 35 H 5.108570 6.101409 3.321216 10.943632 6.142878 36 H 6.974157 8.972885 3.350896 7.706239 8.280259 37 H 6.978380 9.172165 4.068826 5.637123 8.201697 38 H 8.164079 10.401529 5.836311 3.487598 9.233971 39 H 6.666418 8.739991 4.893377 3.488195 7.546105 40 H 5.161168 7.247641 2.520881 5.647905 6.257857 41 H 4.110220 4.391753 4.985182 10.808927 4.448857 42 H 7.003528 6.004580 8.298732 14.987815 6.939863 43 H 6.625777 5.928463 7.431445 14.701779 6.849024 44 H 3.264287 3.971049 4.035020 10.905946 4.128835 45 H 2.521594 4.196621 2.733630 9.136846 3.756237 46 H 5.583299 6.871698 2.968341 9.612952 6.584724 47 H 6.623773 7.853642 3.464636 10.531450 7.699795 48 H 6.029461 6.830791 4.169414 11.308750 6.892922 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339749 1.550124 0.000000 14 C 4.755037 2.547373 1.559970 0.000000 15 C 5.827340 3.914040 2.551052 1.534588 0.000000 16 C 5.435059 2.956821 2.518788 1.506660 2.483360 17 C 7.216230 4.762518 4.810613 3.914165 4.677911 18 C 6.680917 4.355657 4.268600 3.669732 4.344278 19 C 10.414907 8.933308 8.936931 8.922525 9.254853 20 C 7.408287 5.334092 5.287166 4.936553 5.475447 21 C 8.396855 6.366616 6.523949 6.143262 6.765301 22 C 9.283875 7.446585 7.593863 7.342755 7.879627 23 C 9.285561 7.636712 7.628405 7.536942 7.918345 24 C 8.403451 6.804897 6.608082 6.600046 6.859319 25 C 7.419021 5.607820 5.351142 5.237151 5.548659 26 C 3.205190 2.506542 1.523973 2.531176 3.006530 27 C 3.593013 3.568757 2.536970 3.623777 3.675472 28 C 4.221300 4.698759 3.806966 4.768892 4.683862 29 C 4.521361 5.054395 4.348108 5.121331 5.137487 30 C 4.214141 4.367883 3.843116 4.414484 4.679926 31 C 3.558477 3.090476 2.553811 3.112250 3.643570 32 H 3.132473 4.460917 5.181503 6.618735 7.568277 33 H 1.081515 2.856842 3.537883 4.810564 5.840197 34 H 4.349061 2.645314 1.931051 2.509643 3.071860 35 H 4.876912 2.762416 2.165327 1.092982 2.159894 36 H 8.138730 5.719100 5.868578 4.950106 5.679083 37 H 8.631743 6.513481 6.806735 6.304008 7.042625 38 H 10.122449 8.306065 8.553835 8.274153 8.860750 39 H 8.658826 7.269668 6.957438 7.080355 7.201941 40 H 6.866247 5.127790 4.639528 4.612904 4.771387 41 H 3.906498 3.820723 2.739695 3.875111 3.819109 42 H 5.345002 6.099415 5.431043 6.173115 6.106565 43 H 4.867216 5.044399 4.688184 5.085126 5.397117 44 H 2.735958 1.091210 2.188943 2.810547 4.234369 45 H 3.311996 1.091441 2.178596 2.765489 4.189003 46 H 6.001613 4.198263 2.769962 2.164889 1.091991 47 H 6.785757 4.710386 3.502157 2.169632 1.092018 48 H 5.788139 4.239759 2.812068 2.173147 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430101 0.000000 18 C 2.224397 1.367026 0.000000 19 C 7.737120 6.608773 5.702110 0.000000 20 C 3.595720 2.535403 1.474245 4.227950 0.000000 21 C 4.715873 3.024342 2.501928 3.721219 1.401043 22 C 5.973044 4.402330 3.774167 2.455046 2.421074 23 C 6.315425 5.195678 4.263949 1.438171 2.789780 24 C 5.539946 4.939287 3.765095 2.455000 2.421149 25 C 4.155748 3.758786 2.487223 3.722135 1.400445 26 C 3.861011 6.236305 5.758790 10.319639 6.777513 27 C 4.886762 7.252601 6.585460 10.596524 7.417845 28 C 6.136797 8.537795 7.935496 11.943815 8.799195 29 C 6.574806 8.974313 8.560620 12.968033 9.573827 30 C 5.854464 8.179294 7.946929 12.750348 9.092485 31 C 4.506556 6.813924 6.585624 11.490564 7.752094 32 H 6.802815 8.040663 7.145066 9.018998 7.253743 33 H 5.688108 7.593574 7.199251 11.311594 8.078145 34 H 2.489383 4.245041 3.229188 7.127265 3.829889 35 H 2.120814 4.259088 4.328704 9.803625 5.703617 36 H 3.488732 1.079879 2.209916 6.601453 2.936556 37 H 4.817997 2.735061 2.724654 4.588588 2.160810 38 H 6.861810 5.068509 4.649418 2.673554 3.405609 39 H 6.185352 5.879510 4.636433 2.673577 3.405807 40 H 3.776352 4.027243 2.685736 4.597594 2.150686 41 H 4.924989 7.180589 6.337352 9.864064 6.984359 42 H 7.639940 10.041052 9.638732 13.993129 10.647244 43 H 6.488257 8.719959 8.630986 13.624707 9.850615 44 H 3.342942 5.069678 4.941427 9.816895 6.063088 45 H 2.571638 3.923302 3.505785 8.053105 4.429499 46 H 2.756843 4.791105 4.174016 8.553774 5.068511 47 H 2.695135 4.494799 4.395916 9.426956 5.581290 48 H 3.437679 5.711754 5.399140 10.229208 6.520942 21 22 23 24 25 21 C 0.000000 22 C 1.385902 0.000000 23 C 2.407067 1.400013 0.000000 24 C 2.791607 2.429137 1.399065 0.000000 25 C 2.417269 2.791967 2.407341 1.386971 0.000000 26 C 8.038024 9.086467 9.048559 7.955663 6.740731 27 C 8.738941 9.657047 9.422750 8.216328 7.123972 28 C 10.120844 11.042931 10.790979 9.566213 8.494319 29 C 10.854608 11.875772 11.752556 10.586090 9.434061 30 C 10.305211 11.423762 11.461837 10.391518 9.153853 31 C 8.942239 10.081940 10.175676 9.154312 7.887358 32 H 8.053149 8.508747 8.218843 7.431908 6.914998 33 H 9.089439 10.064159 10.129424 9.235413 8.168836 34 H 5.154892 6.041479 5.872949 4.757005 3.574175 35 H 6.798102 8.069669 8.394596 7.545828 6.169775 36 H 2.924985 4.245464 5.261113 5.279828 4.283491 37 H 1.084668 2.135855 3.386949 3.876065 3.403819 38 H 2.149376 1.084013 2.156810 3.409619 3.875937 39 H 3.875719 3.409775 2.155857 1.084139 2.150516 40 H 3.397692 3.875739 3.392130 2.145338 1.083809 41 H 8.326708 9.130144 8.762171 7.500675 6.509575 42 H 11.933912 12.945479 12.796148 11.610310 10.478501 43 H 11.013166 12.183772 12.307550 11.286359 10.016673 44 H 7.009281 8.170137 8.489864 7.733339 6.498529 45 H 5.364361 6.455798 6.741698 6.029646 4.847227 46 H 6.425395 7.411044 7.280244 6.125071 4.893655 47 H 6.780829 7.934455 8.075965 7.110611 5.798325 48 H 7.825683 8.926506 8.915841 7.805208 6.523382 26 27 28 29 30 26 C 0.000000 27 C 1.394318 0.000000 28 C 2.403643 1.386382 0.000000 29 C 2.824492 2.432440 1.385472 0.000000 30 C 2.444372 2.791722 2.382224 1.391321 0.000000 31 C 1.394879 2.381549 2.718947 2.393303 1.384763 32 H 5.533329 5.463295 6.244859 7.015237 7.070261 33 H 3.045040 3.539400 3.907424 3.884378 3.429699 34 H 3.199767 3.616842 5.002729 5.884090 5.639000 35 H 2.742975 4.022200 4.969717 5.021698 4.065951 36 H 7.287366 8.326592 9.605342 10.008483 9.166993 37 H 8.326151 9.165868 10.529822 11.147487 10.474368 38 H 10.060271 10.675861 12.061973 12.863416 12.364794 39 H 8.192459 8.270912 9.572673 10.686972 10.632671 40 H 5.931516 6.198962 7.549760 8.541425 8.354288 41 H 2.150794 1.082289 2.146923 3.405933 3.873853 42 H 3.907485 3.405924 2.145289 1.083291 2.165900 43 H 3.410216 3.874693 3.380770 2.166441 1.083593 44 H 2.746438 3.990437 4.917502 4.969147 4.034942 45 H 3.457236 4.471183 5.688321 6.113761 5.417514 46 H 3.347624 3.694444 4.800563 5.516852 5.290184 47 H 4.007622 4.731049 5.656757 5.990202 5.435492 48 H 2.667855 3.178169 3.938752 4.281129 3.911099 31 32 33 34 35 31 C 0.000000 32 H 6.376267 0.000000 33 H 2.972114 4.165197 0.000000 34 H 4.434420 4.966415 4.925447 0.000000 35 H 2.796641 7.125244 4.720374 3.515216 0.000000 36 H 7.805719 8.861858 8.518006 5.285722 5.201914 37 H 9.092834 8.517623 9.254046 5.683750 6.805264 38 H 11.009369 9.276907 10.904145 7.065417 8.938725 39 H 9.468119 7.467832 9.521731 5.037741 8.088643 40 H 7.144086 6.521516 7.582436 2.783812 5.628473 41 H 3.371848 5.124704 4.128409 3.185793 4.516351 42 H 3.388288 7.773634 4.646384 6.937103 6.028451 43 H 2.134554 7.863548 3.942501 6.556791 4.534083 44 H 2.799608 5.165102 2.694205 3.631151 2.580067 45 H 4.099094 4.604526 3.798576 2.526110 3.094620 46 H 4.288652 7.319776 6.177492 2.624099 3.062937 47 H 4.442055 8.545836 6.759457 3.894059 2.514741 48 H 3.111798 7.776429 5.647300 3.725434 2.483831 36 37 38 39 40 36 H 0.000000 37 H 2.305093 0.000000 38 H 4.709296 2.464217 0.000000 39 H 6.294190 4.960143 4.302283 0.000000 40 H 4.753420 4.298173 4.959726 2.479219 0.000000 41 H 8.257362 8.866324 10.171945 7.450542 5.537062 42 H 11.070688 12.230573 13.937461 11.672191 9.566532 43 H 9.655769 11.096615 13.091584 11.581763 9.261400 44 H 5.955735 7.008397 8.972535 8.261993 6.071186 45 H 4.829052 5.473796 7.277031 6.601663 4.539193 46 H 5.804281 6.861076 8.438305 6.353141 4.008881 47 H 5.388558 6.969253 8.867840 7.527252 5.132624 48 H 6.710714 8.105500 9.918246 8.070670 5.680464 41 42 43 44 45 41 H 0.000000 42 H 4.287021 0.000000 43 H 4.956942 2.528854 0.000000 44 H 4.484784 5.966456 4.506639 0.000000 45 H 4.552421 7.169181 6.066674 1.778082 0.000000 46 H 3.522930 6.479864 6.126965 4.755476 4.377645 47 H 4.896056 6.910680 6.020126 4.915369 4.848577 48 H 3.518211 5.183680 4.622159 4.442289 4.752108 46 47 48 46 H 0.000000 47 H 1.776400 0.000000 48 H 1.776157 1.772813 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2359008 0.0722482 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8902732283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000277 -0.000037 0.000070 Rot= 1.000000 0.000002 -0.000004 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40099008. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2009. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3121 1661. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2920 2804. Error on total polarization charges = 0.01065 SCF Done: E(RM062X) = -1794.88278717 A.U. after 6 cycles NFock= 6 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001198 -0.000004100 0.000000961 2 9 -0.000003602 -0.000000522 -0.000000111 3 9 -0.000002891 0.000003960 0.000003978 4 8 -0.000002952 0.000004131 -0.000002597 5 7 -0.000003698 -0.000004722 0.000002591 6 7 -0.000003044 0.000000805 0.000002659 7 7 -0.000006213 -0.000000252 -0.000000032 8 7 0.000001204 -0.000001277 -0.000002080 9 7 0.000003769 -0.000000047 0.000001923 10 6 -0.000002885 0.000003827 0.000001490 11 6 -0.000000152 0.000006057 -0.000001473 12 6 0.000002696 0.000009095 0.000002546 13 6 0.000003574 -0.000010888 0.000004760 14 6 0.000002625 0.000003610 -0.000000433 15 6 -0.000001845 -0.000001794 -0.000002272 16 6 0.000000944 -0.000004594 -0.000001962 17 6 0.000001668 -0.000001449 0.000000971 18 6 -0.000001047 -0.000002706 0.000000075 19 6 -0.000004195 0.000003387 -0.000003617 20 6 -0.000000938 0.000001031 -0.000003092 21 6 -0.000000171 -0.000003182 0.000002504 22 6 -0.000004275 0.000001582 0.000000528 23 6 0.000006760 -0.000002633 0.000001155 24 6 0.000000147 0.000001435 -0.000002040 25 6 0.000004390 0.000000591 -0.000000991 26 6 0.000002672 0.000000143 -0.000001845 27 6 -0.000002565 0.000001343 0.000003047 28 6 0.000007100 0.000000855 -0.000007739 29 6 -0.000001363 0.000000967 0.000003070 30 6 -0.000001259 0.000000365 0.000001452 31 6 0.000001664 -0.000000572 -0.000005001 32 1 -0.000003255 0.000002046 0.000002794 33 1 -0.000002605 0.000000986 0.000001125 34 1 -0.000002358 0.000001989 -0.000002088 35 1 0.000002153 -0.000001541 -0.000001362 36 1 -0.000001208 -0.000002576 -0.000001418 37 1 0.000000469 -0.000003067 -0.000000557 38 1 -0.000000263 -0.000001257 -0.000000369 39 1 0.000002483 0.000001448 -0.000000239 40 1 0.000002267 -0.000000068 0.000000432 41 1 0.000000808 0.000001699 0.000001693 42 1 0.000000925 0.000001480 0.000000161 43 1 -0.000001017 -0.000000435 0.000000623 44 1 -0.000000954 -0.000002283 0.000003266 45 1 -0.000002424 -0.000001291 -0.000000515 46 1 0.000004211 -0.000000120 0.000000213 47 1 0.000003874 -0.000001080 -0.000001189 48 1 0.000001970 -0.000000376 -0.000000994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010888 RMS 0.000002809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008594 RMS 0.000001438 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.38D-09 DEPred=-6.73D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.03D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00295 0.00338 0.00478 0.00728 Eigenvalues --- 0.00977 0.01126 0.01259 0.01521 0.01644 Eigenvalues --- 0.01769 0.01795 0.01874 0.02093 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02200 Eigenvalues --- 0.02209 0.02212 0.02215 0.02219 0.02233 Eigenvalues --- 0.02243 0.02262 0.02268 0.02273 0.02352 Eigenvalues --- 0.02387 0.02480 0.02509 0.02672 0.03272 Eigenvalues --- 0.04439 0.04764 0.04918 0.05070 0.05489 Eigenvalues --- 0.05569 0.05661 0.05888 0.06302 0.06752 Eigenvalues --- 0.07109 0.08370 0.08498 0.09435 0.12772 Eigenvalues --- 0.15344 0.15613 0.15966 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16015 Eigenvalues --- 0.16024 0.16157 0.16159 0.16765 0.17553 Eigenvalues --- 0.18614 0.19522 0.20741 0.21999 0.22380 Eigenvalues --- 0.22676 0.22953 0.23483 0.23724 0.23934 Eigenvalues --- 0.24345 0.24608 0.24744 0.24839 0.24991 Eigenvalues --- 0.25030 0.25178 0.25389 0.25885 0.25976 Eigenvalues --- 0.27375 0.28952 0.29444 0.29657 0.30647 Eigenvalues --- 0.31477 0.33099 0.34416 0.34526 0.34589 Eigenvalues --- 0.34603 0.34666 0.35056 0.35080 0.35377 Eigenvalues --- 0.35433 0.35495 0.35543 0.35555 0.35581 Eigenvalues --- 0.35637 0.35782 0.35834 0.36097 0.36467 Eigenvalues --- 0.38669 0.39840 0.40640 0.41953 0.42566 Eigenvalues --- 0.43148 0.43470 0.45784 0.45920 0.46687 Eigenvalues --- 0.46773 0.46985 0.47177 0.47333 0.47685 Eigenvalues --- 0.48062 0.48206 0.50361 0.50671 0.52792 Eigenvalues --- 0.53635 0.53797 0.54751 0.56326 0.60256 Eigenvalues --- 0.64870 0.69007 1.30813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.65770183D-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: 1.55612 -0.55612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022581 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55768 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53963 -0.00001 0.00000 -0.00001 -0.00000 2.53963 R5 2.65598 -0.00001 0.00001 -0.00002 -0.00001 2.65598 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00001 -0.00001 0.00001 2.54759 R8 2.54194 0.00000 -0.00000 0.00001 0.00000 2.54194 R9 2.73981 -0.00001 -0.00000 -0.00001 -0.00002 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56910 0.00000 -0.00001 0.00000 -0.00001 2.56910 R12 2.49573 -0.00000 0.00000 -0.00001 -0.00000 2.49572 R13 2.45988 -0.00000 -0.00001 0.00000 -0.00000 2.45987 R14 2.61011 0.00000 -0.00000 0.00000 0.00000 2.61011 R15 2.18816 0.00000 -0.00000 0.00000 -0.00000 2.18816 R16 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92931 0.00001 -0.00002 0.00002 0.00000 2.92931 R19 2.06209 -0.00000 0.00001 -0.00001 0.00000 2.06209 R20 2.06253 -0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94792 -0.00000 -0.00002 -0.00001 -0.00002 2.94789 R22 2.87989 0.00000 0.00001 0.00000 0.00001 2.87990 R23 2.89995 0.00000 0.00001 -0.00001 0.00000 2.89995 R24 2.84717 0.00000 0.00000 0.00001 0.00001 2.84718 R25 2.06544 -0.00000 0.00001 -0.00000 0.00000 2.06544 R26 2.06356 0.00000 0.00000 0.00000 0.00001 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58330 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04067 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 0.00000 -0.00001 -0.00000 2.71775 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04973 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 -0.00000 0.00000 0.00000 2.64564 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62099 R41 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00001 2.63487 R44 2.63594 0.00000 0.00001 0.00000 0.00001 2.63595 R45 2.61988 0.00000 0.00000 0.00000 0.00001 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00001 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 -0.00000 2.04712 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00001 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00001 0.00000 1.56245 A2 1.86865 -0.00001 0.00000 -0.00003 -0.00002 1.86863 A3 1.91399 0.00000 -0.00001 0.00001 -0.00000 1.91399 A4 2.11157 -0.00000 0.00001 -0.00001 -0.00000 2.11157 A5 2.25555 -0.00000 -0.00000 -0.00000 -0.00000 2.25555 A6 1.79082 -0.00000 0.00001 -0.00001 -0.00000 1.79082 A7 1.78716 0.00000 0.00001 -0.00000 0.00001 1.78717 A8 1.95438 0.00000 0.00001 0.00000 0.00001 1.95439 A9 2.00625 0.00000 -0.00001 0.00001 -0.00000 2.00625 A10 2.12425 -0.00000 0.00001 -0.00001 -0.00001 2.12425 A11 2.15266 0.00000 0.00000 0.00000 0.00001 2.15267 A12 1.92653 -0.00000 0.00000 -0.00001 -0.00000 1.92653 A13 2.14316 0.00000 0.00002 -0.00000 0.00002 2.14318 A14 2.21345 0.00000 -0.00002 0.00001 -0.00002 2.21344 A15 1.94484 -0.00000 0.00002 -0.00001 0.00001 1.94485 A16 1.90233 0.00000 0.00001 -0.00001 0.00000 1.90233 A17 1.85970 0.00000 -0.00000 0.00001 0.00000 1.85970 A18 1.93272 0.00000 -0.00002 0.00001 -0.00000 1.93272 A19 1.91824 -0.00000 -0.00000 -0.00000 -0.00001 1.91824 A20 1.90423 -0.00000 0.00000 -0.00001 -0.00001 1.90422 A21 1.91252 0.00000 -0.00000 0.00001 0.00000 1.91252 A22 1.93154 -0.00000 0.00001 -0.00001 0.00000 1.93154 A23 1.86733 -0.00000 -0.00000 -0.00003 -0.00003 1.86730 A24 1.91956 -0.00000 -0.00002 0.00002 -0.00000 1.91956 A25 1.90670 0.00000 0.00001 0.00002 0.00002 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92539 A27 1.93812 -0.00000 0.00001 -0.00001 -0.00000 1.93812 A28 1.92735 0.00000 0.00001 0.00001 0.00002 1.92737 A29 1.88704 -0.00000 -0.00000 -0.00001 -0.00001 1.88703 A30 1.91079 -0.00000 -0.00002 -0.00000 -0.00002 1.91077 A31 1.90981 0.00000 0.00001 0.00000 0.00001 1.90981 A32 1.88990 0.00000 -0.00000 0.00001 0.00001 1.88991 A33 1.91766 -0.00000 -0.00001 -0.00001 -0.00002 1.91764 A34 1.92416 0.00000 0.00001 0.00000 0.00001 1.92417 A35 1.92873 0.00000 0.00002 -0.00001 0.00001 1.92874 A36 1.89983 0.00000 -0.00000 0.00000 0.00000 1.89983 A37 1.89909 0.00000 -0.00001 0.00000 -0.00001 1.89909 A38 1.89381 0.00000 -0.00000 0.00001 0.00001 1.89382 A39 1.98793 -0.00000 0.00000 -0.00001 -0.00001 1.98792 A40 2.13705 0.00000 0.00000 0.00001 0.00001 2.13706 A41 2.15802 -0.00000 -0.00001 0.00000 -0.00001 2.15801 A42 1.92598 -0.00000 0.00000 -0.00000 0.00000 1.92598 A43 2.10949 -0.00000 -0.00001 -0.00001 -0.00001 2.10947 A44 2.24747 0.00000 0.00000 0.00001 0.00001 2.24748 A45 1.99396 0.00000 -0.00001 0.00000 -0.00001 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20432 -0.00000 0.00001 0.00000 0.00001 2.20433 A48 2.11064 -0.00000 -0.00000 0.00000 -0.00000 2.11064 A49 2.09077 0.00000 0.00001 0.00000 0.00001 2.09078 A50 2.08177 -0.00000 -0.00001 -0.00000 -0.00001 2.08176 A51 2.10521 0.00000 0.00000 0.00000 0.00001 2.10521 A52 2.09820 0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07963 -0.00000 -0.00001 -0.00000 -0.00001 2.07962 A54 2.08636 -0.00000 0.00000 -0.00000 0.00000 2.08636 A55 2.10275 -0.00000 -0.00000 0.00000 0.00000 2.10275 A56 2.09404 0.00000 -0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00001 0.00000 0.00001 2.09023 A58 2.09130 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10166 0.00000 -0.00001 -0.00000 -0.00001 2.10164 A60 2.08660 0.00000 0.00001 0.00000 0.00001 2.08661 A61 2.09371 0.00000 -0.00001 -0.00000 -0.00001 2.09370 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 -0.00000 0.00000 -0.00000 2.10472 A64 2.08368 0.00000 0.00001 0.00000 0.00001 2.08369 A65 2.09475 -0.00000 -0.00001 -0.00000 -0.00001 2.09475 A66 2.10658 -0.00000 -0.00000 -0.00001 -0.00002 2.10657 A67 2.12953 0.00000 0.00000 0.00002 0.00002 2.12954 A68 2.04667 -0.00000 0.00000 -0.00000 0.00000 2.04667 A69 2.08791 0.00000 -0.00001 0.00001 0.00000 2.08792 A70 2.09493 -0.00000 0.00000 -0.00001 -0.00001 2.09492 A71 2.10033 0.00000 0.00001 0.00000 0.00001 2.10034 A72 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 A73 2.07377 0.00000 -0.00001 0.00001 -0.00000 2.07377 A74 2.14146 -0.00000 0.00001 -0.00001 0.00000 2.14146 A75 2.06235 0.00000 -0.00001 0.00001 -0.00000 2.06235 A76 2.09761 -0.00000 0.00001 -0.00001 -0.00000 2.09761 A77 2.12322 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 0.00000 2.07886 A79 2.12371 0.00000 0.00000 0.00000 0.00001 2.12372 A80 2.08062 -0.00000 -0.00001 -0.00000 -0.00001 2.08061 A81 2.07852 0.00000 0.00000 0.00000 0.00001 2.07853 A82 2.05547 -0.00000 -0.00000 -0.00000 -0.00001 2.05547 A83 2.14913 0.00000 -0.00000 -0.00000 -0.00000 2.14912 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14196 -0.00000 0.00002 -0.00001 0.00001 3.14197 D1 -0.00029 0.00000 0.00002 -0.00003 -0.00001 -0.00030 D2 3.12092 0.00000 -0.00004 0.00005 0.00001 3.12093 D3 0.00719 -0.00000 -0.00002 0.00003 0.00000 0.00719 D4 -3.11255 -0.00000 -0.00002 -0.00001 -0.00002 -3.11257 D5 1.23702 0.00000 0.00004 0.00006 0.00011 1.23713 D6 -0.88278 0.00000 0.00006 0.00005 0.00010 -0.88267 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-1.09457 -0.00000 -0.00005 -0.00005 -0.00010 -1.09467 D62 0.99889 -0.00000 -0.00003 -0.00005 -0.00008 0.99881 D63 2.35104 0.00000 0.00007 -0.00007 0.00001 2.35104 D64 -0.81294 0.00000 0.00000 0.00002 0.00002 -0.81291 D65 -1.79299 -0.00000 0.00008 -0.00008 -0.00000 -1.79299 D66 1.32621 0.00000 0.00001 0.00001 0.00002 1.32623 D67 0.28802 0.00000 0.00007 -0.00007 -0.00000 0.28802 D68 -2.87595 0.00000 0.00000 0.00002 0.00002 -2.87593 D69 -0.01258 0.00000 0.00002 -0.00002 0.00000 -0.01258 D70 -3.14013 -0.00000 0.00001 -0.00003 -0.00002 -3.14015 D71 3.10495 0.00000 0.00001 0.00002 0.00003 3.10498 D72 -0.02260 -0.00000 -0.00000 0.00001 0.00000 -0.02259 D73 2.86088 0.00000 0.00018 0.00016 0.00034 2.86122 D74 -0.28187 0.00000 0.00018 0.00016 0.00034 -0.28153 D75 -0.29542 0.00000 0.00019 0.00018 0.00037 -0.29505 D76 2.84502 0.00000 0.00019 0.00017 0.00036 2.84538 D77 3.12908 -0.00000 0.00000 0.00000 0.00000 3.12909 D78 -0.03085 0.00000 0.00000 0.00001 0.00001 -0.03084 D79 -0.01136 0.00000 0.00000 0.00001 0.00001 -0.01135 D80 3.11189 0.00000 0.00000 0.00001 0.00002 3.11191 D81 -3.13252 0.00000 -0.00000 0.00000 0.00000 -3.13252 D82 0.00122 -0.00000 -0.00000 -0.00000 -0.00000 0.00122 D83 0.00794 -0.00000 -0.00000 -0.00000 -0.00000 0.00793 D84 -3.14151 -0.00000 -0.00000 -0.00001 -0.00001 -3.14152 D85 0.00696 -0.00000 -0.00000 -0.00000 -0.00001 0.00695 D86 3.13931 0.00000 0.00000 0.00000 0.00000 3.13931 D87 -3.11649 -0.00000 -0.00001 -0.00001 -0.00002 -3.11650 D88 0.01587 -0.00000 0.00000 -0.00001 -0.00000 0.01586 D89 3.13869 0.00000 0.00001 0.00000 0.00001 3.13870 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00629 0.00000 0.00000 -0.00000 -0.00000 0.00629 D92 -3.13146 -0.00000 -0.00000 -0.00000 -0.00001 -3.13147 D93 3.14113 -0.00000 -0.00000 -0.00000 -0.00001 3.14112 D94 0.00305 -0.00000 -0.00000 -0.00000 -0.00001 0.00305 D95 -0.00431 -0.00000 -0.00000 0.00000 0.00000 -0.00430 D96 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 0.00000 -0.00000 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-0.00000 -0.00001 -0.00001 -0.00124 D116 3.13976 -0.00000 0.00000 -0.00001 -0.00001 3.13975 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14051 0.00000 0.00001 0.00000 0.00001 3.14052 D119 -3.14082 0.00000 -0.00000 0.00001 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00001 -0.00046 D121 3.13039 0.00000 -0.00001 0.00002 0.00001 3.13040 D122 0.00128 0.00000 -0.00000 0.00001 0.00001 0.00129 D123 -0.01001 0.00000 -0.00001 0.00002 0.00000 -0.01000 D124 -3.13911 0.00000 -0.00001 0.00001 0.00000 -3.13911 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001361 0.000006 NO RMS Displacement 0.000226 0.000004 NO Predicted change in Energy=-2.558891D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947482 6.664953 2 9 0 -2.011457 10.803141 2.889678 3 9 0 2.350626 9.529451 -0.057230 4 8 0 1.107055 8.410733 4.442319 5 7 0 1.134046 11.170863 5.057472 6 7 0 2.182757 10.901608 5.860685 7 7 0 2.701416 12.555921 4.412508 8 7 0 -0.483055 7.355928 6.490691 9 7 0 3.712635 4.224766 12.039313 10 6 0 3.095393 11.756320 5.438998 11 6 0 1.461871 12.153231 4.199054 12 6 0 -0.086791 10.392977 5.137968 13 6 0 -0.044981 9.172848 4.182757 14 6 0 -1.330209 8.307964 4.366151 15 6 0 -1.303492 7.079371 3.447015 16 6 0 -1.463242 7.860838 5.798778 17 6 0 -2.194697 7.255906 8.035839 18 6 0 -0.875995 7.013111 7.769683 19 6 0 2.938035 4.698098 11.320463 20 6 0 0.107467 6.424375 8.696823 21 6 0 -0.142842 6.372268 10.074340 22 6 0 0.779740 5.804030 10.938438 23 6 0 1.975726 5.285616 10.427651 24 6 0 2.242208 5.339773 9.055268 25 6 0 1.309994 5.907098 8.199226 26 6 0 0.061144 9.664483 2.744165 27 6 0 1.175395 9.353184 1.965928 28 6 0 1.265982 9.842483 0.671925 29 6 0 0.286805 10.640978 0.103466 30 6 0 -0.829719 10.957579 0.870876 31 6 0 -0.920149 10.467499 2.162852 32 1 0 4.075890 11.809140 5.890476 33 1 0 0.774072 12.537400 3.458094 34 1 0 0.973701 7.975184 5.303812 35 1 0 -2.195477 8.928228 4.118775 36 1 0 -2.751209 7.051366 8.938388 37 1 0 -1.056789 6.793116 10.479419 38 1 0 0.584661 5.766824 12.004104 39 1 0 3.171063 4.936739 8.667777 40 1 0 1.505505 5.946543 7.133928 41 1 0 1.965699 8.736388 2.373765 42 1 0 0.400197 11.002581 -0.911375 43 1 0 -1.628990 11.578368 0.483626 44 1 0 -0.935118 11.038133 4.903757 45 1 0 -0.171275 10.052971 6.171653 46 1 0 -0.415573 6.478938 3.655656 47 1 0 -2.191365 6.465188 3.611214 48 1 0 -1.282983 7.385980 2.398836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828352 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660507 4.226042 4.800410 0.000000 5 N 5.455295 3.837804 5.507673 2.827977 0.000000 6 N 5.987727 5.140818 6.077229 3.061594 1.348126 7 N 7.641807 5.253801 5.409355 4.441335 2.188838 8 N 2.555504 5.214075 7.458499 2.799444 4.384388 9 N 9.343818 12.639465 13.278596 9.056803 10.180545 10 C 7.260493 5.786839 5.976801 4.017438 2.082116 11 C 6.583977 3.949837 5.078391 3.767142 1.345138 12 C 4.072456 2.987873 5.803168 2.416296 1.449838 13 C 4.022170 2.863029 4.882989 1.405482 2.479373 14 C 2.842631 2.978251 5.882761 2.440619 3.840139 15 C 3.723281 3.831227 5.624517 2.928121 5.027471 16 C 1.734111 4.173793 7.184892 2.957836 4.272202 17 C 1.716959 6.252953 9.556502 5.014836 5.939536 18 C 2.539530 6.282360 8.831965 4.117910 5.355675 19 C 8.188706 11.525935 12.374931 8.027765 9.185648 20 C 3.984511 7.575379 9.555454 4.800583 6.068599 21 C 4.696670 8.645445 10.901096 6.118597 7.058748 22 C 6.071690 9.877471 11.715423 7.007253 7.969579 23 C 6.755353 10.156858 11.317394 6.807727 8.011453 24 C 6.293512 9.271275 10.030093 5.656736 7.156256 25 C 4.977543 7.949502 9.075980 4.519261 6.132601 26 C 5.240832 2.369259 3.620466 2.355747 2.961703 27 C 6.417431 3.621010 2.346360 2.650547 3.586545 28 C 7.575750 4.072211 1.343914 4.036216 4.584214 29 C 7.801890 3.615423 2.349610 4.946964 5.053787 30 C 6.868991 2.344337 3.607704 4.795073 4.629195 31 C 5.549124 1.353471 4.062840 3.679105 3.618461 32 H 8.065895 6.860949 6.599146 4.739231 3.123418 33 H 6.731809 3.330154 4.887820 4.255462 2.134248 34 H 4.165496 4.768286 5.749125 0.974503 3.209168 35 H 2.834436 2.249409 6.202220 3.358452 4.122655 36 H 2.452836 7.156112 10.634414 6.078546 6.864909 37 H 4.417746 8.636889 11.406970 6.614036 7.304926 38 H 6.771112 10.732059 12.757420 8.027686 8.818229 39 H 7.120606 9.729317 9.894031 5.846645 7.486524 40 H 4.918489 7.346375 8.078627 3.670934 5.634108 41 H 6.582482 4.511696 2.585895 2.263236 3.717606 42 H 8.834348 4.505980 2.589179 5.989939 6.016144 43 H 7.291900 2.556628 4.508650 5.761172 5.359150 44 H 4.094676 2.295701 6.138699 3.359558 2.079108 45 H 3.531337 3.836715 6.740403 2.705858 2.048157 46 H 4.207380 4.672504 5.544637 2.582453 5.136201 47 H 3.481090 4.401228 6.593699 3.918604 5.940824 48 H 4.619265 3.528255 4.881581 3.307299 5.218784 6 7 8 9 10 6 N 0.000000 7 N 2.258976 0.000000 8 N 4.480548 6.442021 0.000000 9 N 9.224760 11.340144 7.628578 0.000000 10 C 1.319567 1.359509 5.768431 10.033416 0.000000 11 C 2.201648 1.320680 5.661135 11.375243 2.088875 12 C 2.435544 3.602599 3.348216 10.005550 3.475000 13 C 3.281291 4.363561 2.969793 10.016421 4.256104 14 C 4.615361 5.856730 2.477440 10.048891 5.712103 15 C 5.708698 6.853033 3.164421 10.350744 6.722503 16 C 4.747992 6.427280 1.301708 8.885663 6.007111 17 C 6.097914 8.074071 2.308074 7.753205 7.415009 18 C 5.302891 7.402111 1.381212 6.860039 6.610752 19 C 8.298384 10.465239 6.488037 1.157926 9.188846 20 C 5.691760 7.917057 2.466481 5.385885 6.926093 21 C 6.608950 8.853457 3.731739 4.830899 7.807725 22 C 7.330576 9.584813 4.877037 3.508258 8.428276 23 C 7.241507 9.463927 5.082466 2.596095 8.246837 24 C 6.414274 8.592956 4.250764 3.508550 7.414675 25 C 5.583514 7.777027 2.869360 4.832100 6.709687 26 C 3.967923 4.256151 4.434189 11.372057 4.565586 27 C 4.310630 4.309526 5.216605 11.584962 4.639362 28 C 5.374519 4.838923 6.565069 12.913651 5.452936 29 C 6.066970 5.297659 7.223633 13.977430 6.131889 30 C 5.828922 5.250406 6.683890 13.809336 6.075544 31 C 4.846694 4.747440 5.348188 12.568966 5.340297 32 H 2.099632 2.152034 6.401198 9.770511 1.080738 33 H 3.229962 2.150792 6.133895 12.303348 3.150017 34 H 3.214947 4.976201 1.978458 8.181343 4.337838 35 H 5.108563 6.101311 3.321220 10.943641 6.142833 36 H 6.974285 8.973006 3.350896 7.706276 8.280404 37 H 6.979045 9.172864 4.068892 5.637118 8.202430 38 H 8.164651 10.402155 5.836352 3.487607 9.234634 39 H 6.666047 8.739555 4.893338 3.488189 7.545689 40 H 5.160668 7.247083 2.520812 5.647897 6.257319 41 H 4.110219 4.391649 4.985092 10.808763 4.448804 42 H 7.003464 6.004348 8.298723 14.987707 6.939701 43 H 6.625721 5.928249 7.431487 14.701780 6.848882 44 H 3.264276 3.971069 4.035016 10.905950 4.128838 45 H 2.521578 4.196631 2.733684 9.136857 3.756236 46 H 5.583321 6.871547 2.968347 9.612965 6.584675 47 H 6.623812 7.853560 3.464553 10.531361 7.699784 48 H 6.029543 6.830710 4.169420 11.308771 6.892941 11 12 13 14 15 11 C 0.000000 12 C 2.525551 0.000000 13 C 3.339692 1.550126 0.000000 14 C 4.754967 2.547365 1.559959 0.000000 15 C 5.827250 3.914034 2.551042 1.534590 0.000000 16 C 5.435075 2.956859 2.518801 1.506665 2.483344 17 C 7.216315 4.762577 4.810633 3.914176 4.677896 18 C 6.681006 4.355716 4.268617 3.669739 4.344261 19 C 10.415015 8.933335 8.936926 8.922528 9.254848 20 C 7.408382 5.334134 5.287168 4.936551 5.475428 21 C 8.397238 6.366868 6.524077 6.143304 6.765245 22 C 9.284231 7.446795 7.593967 7.342787 7.879579 23 C 9.285667 7.636744 7.628404 7.536948 7.918340 24 C 8.403270 6.804729 6.607955 6.600010 6.859350 25 C 7.418802 5.607622 5.350992 5.237108 5.548698 26 C 3.205090 2.506567 1.523979 2.531175 3.006498 27 C 3.592935 3.568770 2.536960 3.623756 3.675421 28 C 4.221204 4.698785 3.806964 4.768886 4.683814 29 C 4.521231 5.054433 4.348114 5.121345 5.137451 30 C 4.213992 4.367928 3.843128 4.414510 4.679899 31 C 3.558346 3.090526 2.553831 3.112277 3.643548 32 H 3.132476 4.460908 5.181497 6.618739 7.568287 33 H 1.081515 2.856854 3.537823 4.810478 5.840075 34 H 4.349123 2.645349 1.931031 2.509573 3.071772 35 H 4.876810 2.762390 2.165310 1.092983 2.159901 36 H 8.138818 5.719150 5.868594 4.950114 5.679071 37 H 8.632350 6.513907 6.806970 6.304091 7.042550 38 H 10.122969 8.306381 8.554001 8.274204 8.860682 39 H 8.658440 7.269367 6.957224 7.080296 7.202005 40 H 6.865739 5.127381 4.639232 4.612827 4.771487 41 H 3.906448 3.820709 2.739668 3.875069 3.819055 42 H 5.344870 6.099454 5.431049 6.173132 6.106530 43 H 4.867062 5.044446 4.688195 5.085156 5.397092 44 H 2.735984 1.091211 2.188943 2.810505 4.234335 45 H 3.312009 1.091442 2.178595 2.765504 4.189017 46 H 6.001472 4.198219 2.769896 2.164878 1.091994 47 H 6.785684 4.710385 3.502149 2.169641 1.092016 48 H 5.788064 4.239782 2.812103 2.173158 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224403 1.367027 0.000000 19 C 7.737130 6.608789 5.702118 0.000000 20 C 3.595722 2.535410 1.474244 4.227959 0.000000 21 C 4.715902 3.024304 2.501926 3.721219 1.401043 22 C 5.973067 4.402307 3.774168 2.455049 2.421077 23 C 6.315437 5.195695 4.263959 1.438169 2.789791 24 C 5.539932 4.939324 3.765100 2.455002 2.421149 25 C 4.155730 3.758835 2.487232 3.722139 1.400446 26 C 3.861029 6.236335 5.758805 10.319611 6.777505 27 C 4.886741 7.252580 6.585417 10.596417 7.417772 28 C 6.136791 8.537793 7.935464 11.943695 8.799126 29 C 6.574832 8.974358 8.560631 12.967956 9.573802 30 C 5.854517 8.179379 7.946981 12.750332 9.092508 31 C 4.506616 6.814013 6.585689 11.490580 7.752137 32 H 6.802902 8.040820 7.145241 9.019224 7.253941 33 H 5.688111 7.593650 7.199326 11.311687 8.078225 34 H 2.489329 4.245006 3.229161 7.127271 3.829868 35 H 2.120825 4.259114 4.328722 9.803635 5.703627 36 H 3.488733 1.079879 2.209924 6.601489 2.936580 37 H 4.818053 2.734976 2.724656 4.588582 2.160813 38 H 6.861842 5.068464 4.649416 2.673558 3.405613 39 H 6.185329 5.879564 4.636440 2.673574 3.405808 40 H 3.776322 4.027328 2.685758 4.597590 2.150691 41 H 4.924930 7.180516 6.337259 9.863906 6.984232 42 H 7.639968 10.041100 9.638741 13.993035 10.647213 43 H 6.488324 8.720070 8.631060 13.624716 9.850662 44 H 3.342930 5.069686 4.941440 9.816898 6.063093 45 H 2.571704 3.923391 3.505863 8.053119 4.429547 46 H 2.756851 4.791134 4.174033 8.553792 5.068522 47 H 2.695076 4.494725 4.395826 9.426870 5.581193 48 H 3.437672 5.711738 5.399137 10.229230 6.520942 21 22 23 24 25 21 C 0.000000 22 C 1.385899 0.000000 23 C 2.407067 1.400014 0.000000 24 C 2.791597 2.429130 1.399064 0.000000 25 C 2.417264 2.791966 2.407346 1.386970 0.000000 26 C 8.038143 9.086560 9.048539 7.955512 6.740568 27 C 8.738990 9.657068 9.422654 8.216100 7.123737 28 C 10.120899 11.042954 10.790875 9.565974 8.494084 29 C 10.854713 11.875844 11.752496 10.585893 9.433868 30 C 10.305369 11.423888 11.461834 10.391379 9.153712 31 C 8.942414 10.082087 10.175702 9.154205 7.887244 32 H 8.053694 8.509281 8.219064 7.431756 6.914811 33 H 9.089791 10.064485 10.129515 9.235238 8.168626 34 H 5.154992 6.041567 5.872951 4.756881 3.574003 35 H 6.798161 8.069717 8.394610 7.545794 6.169736 36 H 2.924918 4.245427 5.261150 5.279908 4.283584 37 H 1.084667 2.135844 3.386944 3.876054 3.403817 38 H 2.149375 1.084014 2.156810 3.409614 3.875936 39 H 3.875710 3.409768 2.155853 1.084140 2.150515 40 H 3.397692 3.875737 3.392130 2.145331 1.083808 41 H 8.326696 9.130107 8.762021 7.500396 6.509288 42 H 11.934012 12.945542 12.796074 11.610098 10.478299 43 H 11.013351 12.183926 12.307573 11.286243 10.016557 44 H 7.009488 8.170309 8.489869 7.733159 6.498320 45 H 5.364638 6.456018 6.741721 6.029458 4.847007 46 H 6.425361 7.411018 7.280264 6.125137 4.893732 47 H 6.780640 7.934280 8.075881 7.110615 5.798348 48 H 7.825657 8.926489 8.915862 7.805256 6.523431 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403643 1.386385 0.000000 29 C 2.824493 2.432441 1.385470 0.000000 30 C 2.444371 2.791721 2.382223 1.391324 0.000000 31 C 1.394883 2.381550 2.718949 2.393305 1.384759 32 H 5.533264 5.463211 6.244726 7.015073 7.070116 33 H 3.044933 3.539329 3.907338 3.884247 3.429530 34 H 3.199732 3.616772 5.002661 5.884037 5.638965 35 H 2.742984 4.022203 4.969743 5.021747 4.066006 36 H 7.287394 8.326571 9.605341 10.008531 9.167081 37 H 8.326384 9.166031 10.529998 11.147721 10.474656 38 H 10.060432 10.675951 12.062068 12.863564 12.364998 39 H 8.192212 8.270578 9.572320 10.686660 10.632424 40 H 5.931212 6.198581 7.549385 8.541098 8.354016 41 H 2.150787 1.082288 2.146930 3.405936 3.873852 42 H 3.907486 3.405924 2.145286 1.083290 2.165904 43 H 3.410212 3.874692 3.380772 2.166447 1.083593 44 H 2.746505 3.990508 4.917604 4.969268 4.035062 45 H 3.457255 4.471168 5.688324 6.113795 5.417573 46 H 3.347501 3.694272 4.800387 5.516698 5.290061 47 H 4.007624 4.731020 5.656747 5.990229 5.435541 48 H 2.667865 3.178194 3.938763 4.281117 3.911065 31 32 33 34 35 31 C 0.000000 32 H 6.376173 0.000000 33 H 2.971956 4.165195 0.000000 34 H 4.434404 4.966585 4.925479 0.000000 35 H 2.796686 7.125210 4.720259 3.515152 0.000000 36 H 7.805808 8.862024 8.518087 5.285692 5.201934 37 H 9.093132 8.518409 9.254613 5.683932 6.805373 38 H 11.009589 9.277646 10.904626 7.065559 8.938795 39 H 9.467913 7.467396 9.521366 5.037540 8.088582 40 H 7.143840 6.520974 7.581963 2.783438 5.628398 41 H 3.371847 5.124643 4.128370 3.185698 4.516331 42 H 3.388289 7.773444 4.646258 6.937046 6.028506 43 H 2.134546 7.863392 3.942322 6.556762 4.534144 44 H 2.799715 5.165101 2.694267 3.631156 2.580000 45 H 4.099162 4.604520 3.798615 2.526127 3.094632 46 H 4.288552 7.319748 6.177317 2.623976 3.062933 47 H 4.442098 8.545837 6.759365 3.893921 2.514796 48 H 3.111767 7.776465 5.647179 3.725409 2.483821 36 37 38 39 40 36 H 0.000000 37 H 2.304892 0.000000 38 H 4.709214 2.464204 0.000000 39 H 6.294299 4.960133 4.302279 0.000000 40 H 4.753559 4.298179 4.959724 2.479210 0.000000 41 H 8.257288 8.866418 10.171972 7.450156 5.536621 42 H 11.070741 12.230806 13.937604 11.671859 9.566198 43 H 9.655886 11.096933 13.091819 11.581540 9.261157 44 H 5.955732 7.008778 8.972812 8.261694 6.070799 45 H 4.829132 5.474270 7.277361 6.601340 4.538757 46 H 5.804320 6.861021 8.438256 6.353243 4.009035 47 H 5.388489 6.969005 8.867617 7.527325 5.132772 48 H 6.710693 8.105460 9.918213 8.070746 5.680559 41 42 43 44 45 41 H 0.000000 42 H 4.287024 0.000000 43 H 4.956941 2.528865 0.000000 44 H 4.484822 5.966582 4.506758 0.000000 45 H 4.552362 7.169214 6.066747 1.778078 0.000000 46 H 3.522752 6.479707 6.126854 4.755411 4.377628 47 H 4.895999 6.910712 6.020189 4.915348 4.848586 48 H 3.518261 5.183666 4.622106 4.442281 4.752145 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776154 1.772816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358992 0.0722482 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8903585929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000272 -0.000046 0.000087 Rot= 1.000000 0.000003 -0.000004 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1362 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2202 1116. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002002 -0.000004473 0.000000584 2 9 -0.000000697 -0.000002045 0.000001684 3 9 -0.000001293 0.000003276 0.000003095 4 8 -0.000002014 0.000001742 0.000003685 5 7 0.000002119 -0.000003307 0.000002621 6 7 -0.000005314 0.000001904 0.000000710 7 7 -0.000005944 0.000005981 0.000002084 8 7 0.000003759 -0.000002118 -0.000002474 9 7 0.000004680 -0.000000256 0.000002941 10 6 -0.000002391 -0.000000493 0.000001359 11 6 0.000002398 0.000004414 -0.000002862 12 6 -0.000003558 0.000006827 0.000002683 13 6 0.000006746 -0.000007653 -0.000000263 14 6 -0.000003676 -0.000000842 -0.000001382 15 6 0.000001816 -0.000002160 -0.000003259 16 6 0.000001848 0.000001183 -0.000001109 17 6 0.000001558 -0.000001145 -0.000001135 18 6 -0.000001255 -0.000001729 -0.000000399 19 6 -0.000004900 0.000003324 -0.000004565 20 6 -0.000000375 -0.000000279 -0.000002553 21 6 -0.000000540 -0.000001860 0.000002737 22 6 -0.000002595 0.000000436 0.000002019 23 6 0.000004445 -0.000001085 -0.000000544 24 6 0.000003628 -0.000000181 -0.000000914 25 6 0.000002443 0.000000546 -0.000000859 26 6 -0.000002964 0.000003109 0.000000233 27 6 -0.000001472 0.000002980 -0.000000055 28 6 0.000006584 0.000000594 -0.000004695 29 6 -0.000003290 0.000001425 0.000004241 30 6 -0.000001071 0.000000901 -0.000001518 31 6 0.000001931 -0.000002618 -0.000001614 32 1 -0.000003239 0.000002459 0.000002258 33 1 -0.000003534 -0.000000690 0.000001605 34 1 0.000000831 0.000000948 0.000000496 35 1 0.000001094 -0.000002256 -0.000000766 36 1 -0.000000966 -0.000002807 -0.000001356 37 1 0.000000266 -0.000003005 -0.000000849 38 1 -0.000000488 -0.000001040 -0.000000872 39 1 0.000001713 0.000001701 -0.000000444 40 1 0.000001961 0.000000123 0.000000200 41 1 0.000000849 0.000001675 0.000000539 42 1 0.000000541 0.000001760 -0.000000228 43 1 -0.000000272 -0.000000437 0.000000032 44 1 -0.000001538 -0.000001820 0.000001925 45 1 -0.000002504 -0.000001764 -0.000001210 46 1 0.000002220 -0.000000506 -0.000000351 47 1 0.000003015 -0.000000871 -0.000001135 48 1 0.000001447 0.000000134 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007653 RMS 0.000002525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004774 RMS 0.000001198 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.53D-09 DEPred=-2.56D-09 R= 9.88D-01 Trust test= 9.88D-01 RLast= 8.72D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00271 0.00309 0.00403 0.00731 Eigenvalues --- 0.00973 0.01128 0.01263 0.01495 0.01641 Eigenvalues --- 0.01792 0.01807 0.01874 0.02097 0.02100 Eigenvalues --- 0.02150 0.02157 0.02185 0.02186 0.02201 Eigenvalues --- 0.02209 0.02214 0.02216 0.02219 0.02233 Eigenvalues --- 0.02242 0.02263 0.02268 0.02273 0.02355 Eigenvalues --- 0.02392 0.02489 0.02531 0.02735 0.03434 Eigenvalues --- 0.04451 0.04882 0.04998 0.05127 0.05484 Eigenvalues --- 0.05618 0.05661 0.05902 0.06535 0.06788 Eigenvalues --- 0.07265 0.08398 0.08498 0.09449 0.12755 Eigenvalues --- 0.15555 0.15662 0.15966 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16017 Eigenvalues --- 0.16027 0.16126 0.16454 0.16940 0.17655 Eigenvalues --- 0.18958 0.19827 0.20689 0.22004 0.22345 Eigenvalues --- 0.22671 0.22980 0.23488 0.23677 0.23955 Eigenvalues --- 0.24360 0.24620 0.24807 0.24837 0.24986 Eigenvalues --- 0.25029 0.25198 0.25445 0.25965 0.26057 Eigenvalues --- 0.28470 0.29133 0.29460 0.30464 0.30877 Eigenvalues --- 0.31123 0.33171 0.34386 0.34526 0.34607 Eigenvalues --- 0.34611 0.34703 0.35019 0.35165 0.35363 Eigenvalues --- 0.35446 0.35494 0.35545 0.35553 0.35585 Eigenvalues --- 0.35657 0.35787 0.35854 0.36089 0.36648 Eigenvalues --- 0.39255 0.39832 0.40397 0.41956 0.42562 Eigenvalues --- 0.43100 0.43462 0.45727 0.45803 0.46689 Eigenvalues --- 0.46908 0.47168 0.47349 0.47501 0.47527 Eigenvalues --- 0.47806 0.48337 0.49693 0.50509 0.53015 Eigenvalues --- 0.53525 0.53890 0.54283 0.56307 0.60331 Eigenvalues --- 0.64985 0.69974 1.30997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.09516307D-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: 1.44646 -0.44646 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011338 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 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53963 -0.00000 -0.00000 -0.00000 -0.00001 2.53962 R5 2.65598 -0.00000 -0.00000 -0.00000 -0.00001 2.65597 R6 1.84154 0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54759 -0.00000 0.00000 -0.00001 -0.00000 2.54759 R8 2.54194 0.00000 0.00000 0.00000 0.00001 2.54195 R9 2.73980 0.00000 -0.00001 0.00000 -0.00001 2.73979 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61011 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18816 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92931 0.00000 0.00000 0.00001 0.00001 2.92932 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06209 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94789 0.00000 -0.00001 0.00001 -0.00000 2.94789 R22 2.87990 0.00000 0.00000 0.00000 0.00001 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84719 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06544 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04067 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71775 -0.00000 -0.00000 -0.00001 -0.00001 2.71774 R33 2.64759 0.00000 0.00000 0.00000 0.00000 2.64759 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61897 -0.00000 -0.00000 -0.00000 -0.00000 2.61897 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64564 0.00000 0.00000 0.00001 0.00001 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00000 0.00000 0.00000 2.64385 R40 2.62099 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63595 -0.00000 0.00000 -0.00001 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00001 2.61989 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 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Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000636 0.000006 NO RMS Displacement 0.000113 0.000004 NO Predicted change in Energy=-1.079616D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947569 6.664984 2 9 0 -2.011426 10.803144 2.889709 3 9 0 2.350555 9.529355 -0.057304 4 8 0 1.107058 8.410735 4.442355 5 7 0 1.134066 11.170851 5.057485 6 7 0 2.182713 10.901614 5.860784 7 7 0 2.701498 12.555868 4.412584 8 7 0 -0.483064 7.355935 6.490684 9 7 0 3.712656 4.224759 12.039268 10 6 0 3.095398 11.756285 5.439120 11 6 0 1.461972 12.153172 4.199040 12 6 0 -0.086792 10.392998 5.137938 13 6 0 -0.044969 9.172845 4.182752 14 6 0 -1.330211 8.307985 4.366152 15 6 0 -1.303517 7.079388 3.447019 16 6 0 -1.463246 7.860869 5.798782 17 6 0 -2.194681 7.255998 8.035869 18 6 0 -0.875992 7.013150 7.769690 19 6 0 2.938048 4.698099 11.320431 20 6 0 0.107472 6.424402 8.696818 21 6 0 -0.142915 6.372109 10.074316 22 6 0 0.779669 5.803865 10.938404 23 6 0 1.975740 5.285627 10.427630 24 6 0 2.242299 5.339968 9.055268 25 6 0 1.310082 5.907299 8.199235 26 6 0 0.061147 9.664457 2.744148 27 6 0 1.175372 9.353130 1.965885 28 6 0 1.265937 9.842413 0.671871 29 6 0 0.286758 10.640921 0.103434 30 6 0 -0.829744 10.957547 0.870867 31 6 0 -0.920148 10.467477 2.162848 32 1 0 4.075859 11.809109 5.890674 33 1 0 0.774229 12.537323 3.458018 34 1 0 0.973671 7.975184 5.303842 35 1 0 -2.195463 8.928267 4.118772 36 1 0 -2.751189 7.051507 8.938432 37 1 0 -1.056932 6.792808 10.479392 38 1 0 0.584524 5.766514 12.004054 39 1 0 3.171217 4.937069 8.667785 40 1 0 1.505657 5.946879 7.133955 41 1 0 1.965674 8.736326 2.373712 42 1 0 0.400135 11.002517 -0.911413 43 1 0 -1.629013 11.578348 0.483634 44 1 0 -0.935101 11.038164 4.903690 45 1 0 -0.171332 10.053000 6.171621 46 1 0 -0.415584 6.478965 3.655635 47 1 0 -2.191378 6.465199 3.611252 48 1 0 -1.283046 7.385994 2.398837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828307 0.000000 3 F 8.713513 5.416115 0.000000 4 O 4.660489 4.226023 4.800471 0.000000 5 N 5.455248 3.837783 5.507760 2.827960 0.000000 6 N 5.987630 5.140797 6.077420 3.061610 1.348125 7 N 7.641761 5.253841 5.409514 4.441312 2.188838 8 N 2.555505 5.214035 7.458505 2.799418 4.384376 9 N 9.343817 12.639411 13.278596 9.056745 10.180502 10 C 7.260407 5.786850 5.977013 4.017430 2.082115 11 C 6.583961 3.949863 5.078431 3.767095 1.345141 12 C 4.072430 2.987804 5.803196 2.416295 1.449835 13 C 4.022165 2.863004 4.883002 1.405479 2.479376 14 C 2.842640 2.978214 5.882749 2.440623 3.840130 15 C 3.723305 3.831199 5.624487 2.928148 5.027473 16 C 1.734113 4.173750 7.184892 2.957822 4.272181 17 C 1.716957 6.252902 9.556504 5.014802 5.939478 18 C 2.539529 6.282315 8.831972 4.117875 5.355639 19 C 8.188704 11.525882 12.374936 8.027710 9.185607 20 C 3.984510 7.575330 9.555460 4.800536 6.068560 21 C 4.696661 8.645461 10.901162 6.118612 7.058839 22 C 6.071682 9.877474 11.715484 7.007254 7.969652 23 C 6.755354 10.156808 11.317400 6.807674 8.011413 24 C 6.293521 9.271170 10.030038 5.656620 7.156092 25 C 4.977555 7.949389 9.075920 4.519133 6.132419 26 C 5.240826 2.369252 3.620466 2.355771 2.961740 27 C 6.417432 3.621004 2.346360 2.650600 3.586614 28 C 7.575746 4.072213 1.343911 4.036272 4.584293 29 C 7.801869 3.615425 2.349611 4.947005 5.053848 30 C 6.868962 2.344341 3.607705 4.795099 4.629234 31 C 5.549099 1.353472 4.062837 3.679118 3.618488 32 H 8.065785 6.860962 6.599424 4.739235 3.123416 33 H 6.731829 3.330200 4.887757 4.255399 2.134250 34 H 4.165456 4.768249 5.749186 0.974503 3.209160 35 H 2.834451 2.249362 6.202193 3.358451 4.122636 36 H 2.452828 7.156052 10.634415 6.078510 6.864834 37 H 4.417732 8.636964 11.407086 6.614103 7.305122 38 H 6.771097 10.732096 12.757515 8.027717 8.818372 39 H 7.120619 9.729173 9.893926 5.846484 7.486274 40 H 4.918515 7.346211 8.078502 3.670719 5.633799 41 H 6.582492 4.511687 2.585897 2.263298 3.717677 42 H 8.834326 4.505985 2.589179 5.989984 6.016206 43 H 7.291860 2.556634 4.508652 5.761191 5.359176 44 H 4.094679 2.295611 6.138689 3.359558 2.079113 45 H 3.531257 3.836615 6.740447 2.705860 2.048159 46 H 4.207424 4.672459 5.544576 2.582460 5.136184 47 H 3.481112 4.401224 6.593672 3.918612 5.940819 48 H 4.619274 3.528230 4.881565 3.307363 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258977 0.000000 8 N 4.480511 6.441990 0.000000 9 N 9.224683 11.340023 7.628572 0.000000 10 C 1.319567 1.359510 5.768384 10.033287 0.000000 11 C 2.201649 1.320678 5.661120 11.375170 2.088875 12 C 2.435539 3.602597 3.348239 10.005565 3.474996 13 C 3.281311 4.363570 2.969787 10.016393 4.256116 14 C 4.615352 5.856734 2.477437 10.048878 5.712096 15 C 5.708720 6.853050 3.164415 10.350732 6.722521 16 C 4.747947 6.427259 1.301708 8.885658 6.007067 17 C 6.097793 8.073994 2.308076 7.753209 7.414891 18 C 5.302806 7.402048 1.381214 6.860038 6.610660 19 C 8.298306 10.465125 6.488032 1.157927 9.188720 20 C 5.691673 7.916976 2.466478 5.385884 6.925985 21 C 6.608995 8.853517 3.731760 4.830898 7.807757 22 C 7.330607 9.584847 4.877052 3.508261 8.428287 23 C 7.241425 9.463821 5.082464 2.596093 8.246713 24 C 6.414062 8.592706 4.250743 3.508546 7.414407 25 C 5.583281 7.776775 2.869333 4.832096 6.709413 26 C 3.968000 4.256218 4.434182 11.372031 4.565665 27 C 4.310775 4.309632 5.216608 11.584949 4.639506 28 C 5.374682 4.839071 6.565071 12.913643 5.453118 29 C 6.067099 5.297808 7.223622 13.977412 6.132051 30 C 5.829005 5.250529 6.683871 13.809309 6.075661 31 C 4.846748 4.747527 5.348168 12.568933 5.340375 32 H 2.099629 2.152038 6.401136 9.770337 1.080738 33 H 3.229962 2.150792 6.133892 12.303289 3.150017 34 H 3.214959 4.976183 1.978419 8.181301 4.337828 35 H 5.108536 6.101315 3.321221 10.943634 6.142818 36 H 6.974140 8.972908 3.350901 7.706295 8.280259 37 H 6.979192 9.173048 4.068934 5.637115 8.202578 38 H 8.164755 10.402274 5.836373 3.487615 9.234728 39 H 6.665748 8.739192 4.893307 3.488185 7.545312 40 H 5.160307 7.246698 2.520764 5.647888 6.256911 41 H 4.110384 4.391735 4.985103 10.808754 4.448950 42 H 7.003601 6.004508 8.298713 14.987693 6.939876 43 H 6.625781 5.928365 7.431461 14.701747 6.848982 44 H 3.264267 3.971078 4.035059 10.905990 4.128838 45 H 2.521566 4.196631 2.733703 9.136905 3.756230 46 H 5.583337 6.871529 2.968355 9.612966 6.584673 47 H 6.623809 7.853574 3.464517 10.531317 7.699785 48 H 6.029606 6.830766 4.169422 11.308773 6.893006 11 12 13 14 15 11 C 0.000000 12 C 2.525552 0.000000 13 C 3.339683 1.550130 0.000000 14 C 4.754963 2.547356 1.559956 0.000000 15 C 5.827242 3.914032 2.551041 1.534591 0.000000 16 C 5.435066 2.956859 2.518798 1.506665 2.483348 17 C 7.216278 4.762558 4.810620 3.914180 4.677917 18 C 6.680976 4.355723 4.268607 3.669739 4.344267 19 C 10.414947 8.933351 8.936901 8.922517 9.254839 20 C 7.408339 5.334146 5.287151 4.936546 5.475427 21 C 8.397334 6.366987 6.524127 6.143324 6.765228 22 C 9.284302 7.446899 7.594003 7.342800 7.879561 23 C 9.285605 7.636761 7.628383 7.536940 7.918336 24 C 8.403072 6.804649 6.607870 6.599982 6.859363 25 C 7.418596 5.607521 5.350896 5.237076 5.548717 26 C 3.205109 2.506570 1.523984 2.531164 3.006479 27 C 3.592959 3.568796 2.536973 3.623748 3.675398 28 C 4.221251 4.698806 3.806978 4.768875 4.683786 29 C 4.521285 5.054428 4.348118 5.121323 5.137417 30 C 4.214050 4.367905 3.843126 4.414483 4.679865 31 C 3.558391 3.090501 2.553826 3.112251 3.643517 32 H 3.132477 4.460902 5.181516 6.618733 7.568316 33 H 1.081515 2.856855 3.537801 4.810476 5.840052 34 H 4.349093 2.645361 1.931026 2.509560 3.071779 35 H 4.876811 2.762360 2.165303 1.092982 2.159902 36 H 8.138768 5.719119 5.868577 4.950117 5.679098 37 H 8.632566 6.514113 6.807078 6.304137 7.042528 38 H 10.123120 8.306537 8.554070 8.274227 8.860654 39 H 8.658138 7.269224 6.957095 7.080253 7.202027 40 H 6.865399 5.127178 4.639062 4.612776 4.771534 41 H 3.906453 3.820750 2.739683 3.875068 3.819037 42 H 5.344926 6.099448 5.431053 6.173110 6.106496 43 H 4.867119 5.044407 4.688189 5.085125 5.397058 44 H 2.736007 1.091210 2.188950 2.810505 4.234328 45 H 3.312021 1.091442 2.178587 2.765465 4.188994 46 H 6.001427 4.198211 2.769873 2.164876 1.091995 47 H 6.785683 4.710378 3.502147 2.169642 1.092015 48 H 5.788077 4.239784 2.812121 2.173159 1.092296 16 17 18 19 20 16 C 0.000000 17 C 2.430107 0.000000 18 C 2.224404 1.367028 0.000000 19 C 7.737126 6.608790 5.702116 0.000000 20 C 3.595721 2.535412 1.474244 4.227958 0.000000 21 C 4.715917 3.024280 2.501927 3.721216 1.401046 22 C 5.973077 4.402290 3.774167 2.455049 2.421079 23 C 6.315436 5.195699 4.263960 1.438165 2.789792 24 C 5.539920 4.939345 3.765102 2.455000 2.421150 25 C 4.155715 3.758862 2.487235 3.722136 1.400448 26 C 3.861023 6.236324 5.758796 10.319588 6.777491 27 C 4.886742 7.252580 6.585420 10.596409 7.417771 28 C 6.136789 8.537791 7.935466 11.943691 8.799126 29 C 6.574816 8.974339 8.560619 12.967941 9.573789 30 C 5.854493 8.179350 7.946959 12.750307 9.092485 31 C 4.506593 6.813986 6.585667 11.490550 7.752111 32 H 6.802847 8.040668 7.145121 9.019054 7.253799 33 H 5.688119 7.593651 7.199322 11.311635 8.078205 34 H 2.489297 4.244956 3.229113 7.127230 3.829819 35 H 2.120829 4.259123 4.328727 9.803630 5.703627 36 H 3.488734 1.079879 2.209930 6.601505 2.936593 37 H 4.818086 2.734926 2.724660 4.588575 2.160816 38 H 6.861857 5.068435 4.649414 2.673561 3.405613 39 H 6.185308 5.879593 4.636442 2.673575 3.405809 40 H 3.776299 4.027374 2.685768 4.597584 2.150696 41 H 4.924940 7.180525 6.337270 9.863903 6.984238 42 H 7.639952 10.041081 9.638729 13.993023 10.647201 43 H 6.488292 8.720031 8.631030 13.624685 9.850631 44 H 3.342953 5.069700 4.941476 9.816938 6.063133 45 H 2.571670 3.923337 3.505860 8.053164 4.429568 46 H 2.756870 4.791180 4.174060 8.553796 5.068539 47 H 2.695062 4.494731 4.395804 9.426828 5.581161 48 H 3.437674 5.711751 5.399145 10.229235 6.520948 21 22 23 24 25 21 C 0.000000 22 C 1.385897 0.000000 23 C 2.407067 1.400017 0.000000 24 C 2.791598 2.429133 1.399065 0.000000 25 C 2.417267 2.791968 2.407347 1.386969 0.000000 26 C 8.038194 9.086599 9.048520 7.955430 6.740479 27 C 8.739052 9.657120 9.422648 8.216031 7.123662 28 C 10.120961 11.043008 10.790873 9.565910 8.494015 29 C 10.854763 11.875886 11.752483 10.585820 9.433789 30 C 10.305409 11.423920 11.461812 10.391298 9.153625 31 C 8.942453 10.082115 10.175675 9.154119 7.887150 32 H 8.053688 8.509254 8.218898 7.431446 6.914502 33 H 9.089908 10.064575 10.129473 9.235062 8.168446 34 H 5.155002 6.041569 5.872909 4.756783 3.573881 35 H 6.798192 8.069739 8.394609 7.545769 6.169707 36 H 2.924877 4.245404 5.261169 5.279956 4.283637 37 H 1.084666 2.135838 3.386942 3.876054 3.403821 38 H 2.149372 1.084014 2.156814 3.409618 3.875939 39 H 3.875712 3.409773 2.155855 1.084140 2.150514 40 H 3.397696 3.875738 3.392127 2.145327 1.083807 41 H 8.326763 9.130164 8.762022 7.500331 6.509218 42 H 11.934061 12.945586 12.796064 11.610029 10.478223 43 H 11.013382 12.183949 12.307544 11.286158 10.016466 44 H 7.009637 8.170441 8.489911 7.733105 6.498250 45 H 5.364773 6.456142 6.741763 6.029403 4.846921 46 H 6.425359 7.411013 7.280275 6.125169 4.893775 47 H 6.780565 7.934207 8.075844 7.110622 5.798367 48 H 7.825652 8.926484 8.915870 7.805277 6.523455 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403647 1.386388 0.000000 29 C 2.824492 2.432440 1.385470 0.000000 30 C 2.444371 2.791721 2.382226 1.391324 0.000000 31 C 1.394881 2.381547 2.718950 2.393301 1.384758 32 H 5.533360 5.463389 6.244954 7.015276 7.070259 33 H 3.044907 3.539274 3.907292 3.884225 3.429544 34 H 3.199746 3.616818 5.002711 5.884067 5.638977 35 H 2.742965 4.022183 4.969717 5.021708 4.065963 36 H 7.287379 8.326569 9.605336 10.008507 9.167044 37 H 8.326492 9.166145 10.530113 11.147824 10.474751 38 H 10.060504 10.676036 12.062158 12.863641 12.365065 39 H 8.192083 8.270457 9.572207 10.686541 10.632299 40 H 5.931054 6.198434 7.549250 8.540959 8.353871 41 H 2.150784 1.082288 2.146933 3.405936 3.873852 42 H 3.907485 3.405923 2.145284 1.083291 2.165905 43 H 3.410211 3.874692 3.380775 2.166449 1.083593 44 H 2.746489 3.990505 4.917589 4.969225 4.035004 45 H 3.457251 4.471202 5.688351 6.113788 5.417537 46 H 3.347452 3.694214 4.800327 5.516638 5.290005 47 H 4.007617 4.731002 5.656727 5.990209 5.435527 48 H 2.667862 3.178190 3.938746 4.281088 3.911032 31 32 33 34 35 31 C 0.000000 32 H 6.376265 0.000000 33 H 2.971977 4.165197 0.000000 34 H 4.434402 4.966581 4.925440 0.000000 35 H 2.796647 7.125193 4.720271 3.515135 0.000000 36 H 7.805774 8.861839 8.518080 5.285642 5.201940 37 H 9.093229 8.518518 9.254852 5.683984 6.805433 38 H 11.009652 9.277704 10.904796 7.065586 8.938830 39 H 9.467782 7.466971 9.521087 5.037407 8.088538 40 H 7.143686 6.520538 7.581652 2.783226 5.628348 41 H 3.371842 5.124832 4.128298 3.185760 4.516319 42 H 3.388288 7.773669 4.646236 6.937080 6.028466 43 H 2.134545 7.863517 3.942355 6.556764 4.534095 44 H 2.799665 5.165096 2.694300 3.631168 2.579976 45 H 4.099120 4.604507 3.798630 2.526142 3.094563 46 H 4.288499 7.319760 6.177249 2.623982 3.062931 47 H 4.442086 8.545841 6.759364 3.893899 2.514816 48 H 3.111740 7.776550 5.647162 3.725448 2.483805 36 37 38 39 40 36 H 0.000000 37 H 2.304775 0.000000 38 H 4.709164 2.464194 0.000000 39 H 6.294362 4.960134 4.302284 0.000000 40 H 4.753639 4.298186 4.959726 2.479202 0.000000 41 H 8.257298 8.866536 10.172062 7.450037 5.536474 42 H 11.070717 12.230908 13.937683 11.671744 9.566065 43 H 9.655836 11.097019 13.091876 11.581413 9.261013 44 H 5.955733 7.009019 8.973000 8.261576 6.070632 45 H 4.829064 5.474488 7.277537 6.601229 4.538569 46 H 5.804377 6.861011 8.438240 6.353286 4.009114 47 H 5.388506 6.968905 8.867520 7.527359 5.132851 48 H 6.710710 8.105452 9.918201 8.070774 5.680603 41 42 43 44 45 41 H 0.000000 42 H 4.287024 0.000000 43 H 4.956940 2.528869 0.000000 44 H 4.484835 5.966535 4.506684 0.000000 45 H 4.552422 7.169207 6.066689 1.778073 0.000000 46 H 3.522697 6.479648 6.126802 4.755400 4.377621 47 H 4.895978 6.910694 6.020178 4.915348 4.848546 48 H 3.518268 5.183637 4.622070 4.442263 4.752128 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776156 1.772817 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358983 0.0722486 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922038118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000176 -0.000017 0.000042 Rot= 1.000000 0.000001 -0.000003 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3232 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1618 1399. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000001429 -0.000003223 -0.000000862 2 9 -0.000001611 -0.000001379 -0.000001310 3 9 0.000000299 0.000002935 0.000001717 4 8 -0.000001376 0.000002557 -0.000001270 5 7 0.000002783 -0.000002571 0.000000363 6 7 -0.000004203 0.000000679 -0.000001237 7 7 -0.000001799 0.000001567 -0.000001723 8 7 0.000001950 -0.000001381 -0.000000439 9 7 0.000003039 0.000000530 0.000001901 10 6 -0.000004454 0.000003398 0.000005314 11 6 -0.000001318 0.000005668 0.000002395 12 6 -0.000004802 0.000003364 0.000002776 13 6 0.000004088 -0.000002059 -0.000001011 14 6 -0.000004498 -0.000003666 -0.000001324 15 6 0.000003181 -0.000001437 -0.000002132 16 6 0.000001556 0.000000840 -0.000001555 17 6 0.000001238 -0.000002022 -0.000002099 18 6 -0.000000016 -0.000001802 -0.000000316 19 6 -0.000001423 0.000001712 -0.000002375 20 6 0.000000639 -0.000001015 -0.000001606 21 6 -0.000000177 -0.000001443 0.000000759 22 6 -0.000000254 -0.000000707 0.000001124 23 6 0.000001628 0.000000242 -0.000001038 24 6 0.000003636 -0.000000429 0.000000485 25 6 0.000000584 0.000000813 -0.000000378 26 6 -0.000000187 0.000000744 0.000002202 27 6 -0.000001166 0.000002585 0.000000304 28 6 0.000003822 0.000000892 -0.000000674 29 6 -0.000002266 0.000001126 0.000002638 30 6 -0.000001218 0.000000872 -0.000001203 31 6 0.000000867 -0.000000796 0.000000312 32 1 -0.000002927 0.000002721 0.000001685 33 1 -0.000003477 -0.000000628 0.000001365 34 1 0.000001073 0.000000493 0.000001036 35 1 0.000000516 -0.000002739 -0.000000122 36 1 -0.000000398 -0.000003017 -0.000001493 37 1 -0.000000034 -0.000002688 -0.000000995 38 1 -0.000000133 -0.000001173 -0.000000868 39 1 0.000001474 0.000001760 -0.000000084 40 1 0.000001590 0.000000413 0.000000053 41 1 0.000001472 0.000001292 0.000000712 42 1 0.000000214 0.000001669 0.000000110 43 1 -0.000000231 -0.000000454 -0.000000249 44 1 -0.000000606 -0.000001622 0.000001717 45 1 -0.000001193 -0.000000685 -0.000000478 46 1 0.000001761 -0.000000556 -0.000000660 47 1 0.000002307 -0.000001310 -0.000001253 48 1 0.000001477 -0.000000066 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005668 RMS 0.000001912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003376 RMS 0.000000786 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.10D-09 DEPred=-1.08D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 4.91D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00238 0.00312 0.00376 0.00736 Eigenvalues --- 0.00970 0.01131 0.01259 0.01438 0.01635 Eigenvalues --- 0.01794 0.01810 0.01874 0.02097 0.02101 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02199 Eigenvalues --- 0.02209 0.02215 0.02217 0.02222 0.02233 Eigenvalues --- 0.02244 0.02264 0.02266 0.02279 0.02373 Eigenvalues --- 0.02419 0.02490 0.02580 0.02822 0.03710 Eigenvalues --- 0.04482 0.04839 0.05119 0.05141 0.05519 Eigenvalues --- 0.05629 0.05663 0.05945 0.06739 0.06864 Eigenvalues --- 0.07596 0.08444 0.08526 0.09522 0.12715 Eigenvalues --- 0.15559 0.15692 0.15967 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16004 0.16006 0.16018 Eigenvalues --- 0.16024 0.16074 0.16482 0.17060 0.17446 Eigenvalues --- 0.19030 0.19748 0.20882 0.22025 0.22233 Eigenvalues --- 0.22759 0.23016 0.23268 0.23593 0.24017 Eigenvalues --- 0.24482 0.24613 0.24793 0.24867 0.24971 Eigenvalues --- 0.25006 0.25321 0.25545 0.25955 0.26315 Eigenvalues --- 0.28224 0.29212 0.29576 0.30719 0.31610 Eigenvalues --- 0.32720 0.33125 0.34485 0.34590 0.34633 Eigenvalues --- 0.34713 0.34753 0.34970 0.35238 0.35376 Eigenvalues --- 0.35476 0.35493 0.35544 0.35562 0.35593 Eigenvalues --- 0.35663 0.35794 0.35997 0.36103 0.37269 Eigenvalues --- 0.39321 0.39844 0.39921 0.41970 0.42539 Eigenvalues --- 0.43005 0.43486 0.45800 0.46064 0.46672 Eigenvalues --- 0.46827 0.46937 0.47310 0.47523 0.47742 Eigenvalues --- 0.48077 0.48641 0.49904 0.50927 0.52959 Eigenvalues --- 0.53503 0.54002 0.54607 0.56127 0.60227 Eigenvalues --- 0.65175 0.69046 1.30096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.24180384D-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= 1.38868320D-03 Quartic linear search produced a step of -0.04405. Iteration 1 RMS(Cart)= 0.00006992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65597 -0.00000 0.00000 -0.00001 -0.00001 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54759 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73979 0.00000 0.00000 0.00000 0.00000 2.73979 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92932 0.00000 -0.00000 0.00001 0.00001 2.92933 R19 2.06209 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06253 R21 2.94789 0.00000 0.00000 0.00001 0.00001 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 R33 2.64759 0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64647 R35 2.61897 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 0.00000 2.64385 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 0.00000 2.61990 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04712 R50 2.61681 0.00000 0.00000 0.00000 0.00000 2.61681 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25555 0.00000 -0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 0.00000 2.15268 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14318 -0.00000 0.00000 -0.00001 -0.00001 2.14317 A14 2.21344 0.00000 -0.00000 0.00001 0.00001 2.21345 A15 1.94485 -0.00000 -0.00000 -0.00001 -0.00001 1.94484 A16 1.90234 0.00000 -0.00000 0.00001 0.00001 1.90235 A17 1.85971 0.00000 -0.00000 -0.00000 -0.00000 1.85971 A18 1.93272 0.00000 -0.00000 0.00001 0.00001 1.93273 A19 1.91822 -0.00000 0.00000 -0.00001 -0.00001 1.91821 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00001 -0.00001 1.91251 A22 1.93155 0.00000 -0.00000 0.00001 0.00001 1.93156 A23 1.86733 -0.00000 -0.00000 -0.00000 -0.00000 1.86733 A24 1.91954 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92537 -0.00000 0.00000 -0.00000 0.00000 1.92537 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92737 -0.00000 0.00000 -0.00001 -0.00001 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91077 0.00000 -0.00000 0.00001 0.00001 1.91078 A31 1.90981 -0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91763 0.00000 0.00000 0.00000 0.00000 1.91763 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92874 A36 1.89983 -0.00000 -0.00000 -0.00000 -0.00000 1.89983 A37 1.89909 0.00000 -0.00000 0.00000 0.00000 1.89909 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13707 -0.00000 -0.00000 -0.00000 -0.00000 2.13707 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A42 1.92598 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00001 -0.00001 2.10946 A44 2.24749 -0.00000 -0.00000 0.00001 0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07962 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09404 0.00000 -0.00000 0.00000 0.00000 2.09405 A57 2.09023 -0.00000 0.00000 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3.13786 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00001 -0.00001 -3.11093 D102 0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13747 0.00000 -0.00000 0.00001 0.00001 3.13748 D105 -0.01954 -0.00000 -0.00000 0.00000 0.00000 -0.01954 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13056 -0.00000 -0.00000 -0.00001 -0.00001 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00001 -0.00001 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00125 0.00000 0.00000 -0.00000 -0.00000 -0.00125 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00001 0.00001 3.13039 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01001 0.00000 0.00000 0.00001 0.00001 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000444 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-4.625027D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947568 6.664992 2 9 0 -2.011436 10.803152 2.889690 3 9 0 2.350544 9.529315 -0.057304 4 8 0 1.107038 8.410726 4.442349 5 7 0 1.134096 11.170820 5.057488 6 7 0 2.182722 10.901576 5.860809 7 7 0 2.701565 12.555802 4.412598 8 7 0 -0.483075 7.355947 6.490682 9 7 0 3.712689 4.224815 12.039256 10 6 0 3.095422 11.756242 5.439170 11 6 0 1.462033 12.153132 4.199042 12 6 0 -0.086783 10.392999 5.137942 13 6 0 -0.044983 9.172842 4.182751 14 6 0 -1.330238 8.307995 4.366155 15 6 0 -1.303570 7.079403 3.447011 16 6 0 -1.463262 7.860881 5.798786 17 6 0 -2.194686 7.256008 8.035874 18 6 0 -0.875999 7.013160 7.769690 19 6 0 2.938073 4.698143 11.320418 20 6 0 0.107473 6.424416 8.696814 21 6 0 -0.142963 6.372011 10.074301 22 6 0 0.779629 5.803778 10.938386 23 6 0 1.975759 5.285660 10.427620 24 6 0 2.242366 5.340110 9.055272 25 6 0 1.310140 5.907431 8.199243 26 6 0 0.061135 9.664455 2.744145 27 6 0 1.175356 9.353115 1.965884 28 6 0 1.265931 9.842388 0.671866 29 6 0 0.286756 10.640902 0.103426 30 6 0 -0.829745 10.957541 0.870854 31 6 0 -0.920155 10.467478 2.162837 32 1 0 4.075876 11.809051 5.890741 33 1 0 0.774306 12.537277 3.458002 34 1 0 0.973660 7.975187 5.303843 35 1 0 -2.195486 8.928287 4.118789 36 1 0 -2.751194 7.051524 8.938440 37 1 0 -1.057028 6.792608 10.479372 38 1 0 0.584444 5.766340 12.004025 39 1 0 3.171327 4.937304 8.667795 40 1 0 1.505754 5.947093 7.133973 41 1 0 1.965650 8.736302 2.373715 42 1 0 0.400138 11.002492 -0.911423 43 1 0 -1.629007 11.578347 0.483615 44 1 0 -0.935081 11.038181 4.903711 45 1 0 -0.171322 10.052991 6.171621 46 1 0 -0.415636 6.478974 3.655603 47 1 0 -2.191430 6.465219 3.611260 48 1 0 -1.283123 7.386021 2.398833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828334 0.000000 3 F 8.713515 5.416115 0.000000 4 O 4.660492 4.226030 4.800461 0.000000 5 N 5.455267 3.837824 5.507756 2.827940 0.000000 6 N 5.987631 5.140836 6.077445 3.061611 1.348123 7 N 7.641782 5.253894 5.409516 4.441290 2.188839 8 N 2.555507 5.214044 7.458488 2.799409 4.384352 9 N 9.343818 12.639410 13.278551 9.056725 10.180433 10 C 7.260412 5.786901 5.977062 4.017437 2.082115 11 C 6.583991 3.949916 5.078421 3.767071 1.345143 12 C 4.072452 2.987834 5.803197 2.416291 1.449835 13 C 4.022172 2.863015 4.883000 1.405476 2.479376 14 C 2.842639 2.978219 5.882751 2.440629 3.840136 15 C 3.723298 3.831186 5.624485 2.928165 5.027478 16 C 1.734115 4.173762 7.184886 2.957819 4.272176 17 C 1.716956 6.252921 9.556494 5.014796 5.939472 18 C 2.539530 6.282329 8.831956 4.117867 5.355620 19 C 8.188704 11.525882 12.374893 8.027690 9.185542 20 C 3.984512 7.575341 9.555436 4.800525 6.068526 21 C 4.696658 8.645510 10.901173 6.118640 7.058886 22 C 6.071680 9.877514 11.715486 7.007273 7.969677 23 C 6.755356 10.156812 11.317363 6.807657 8.011356 24 C 6.293530 9.271141 10.029964 5.656564 7.155957 25 C 4.977564 7.949359 9.075850 4.519070 6.132282 26 C 5.240836 2.369254 3.620466 2.355768 2.961745 27 C 6.417436 3.621004 2.346359 2.650593 3.586609 28 C 7.575756 4.072216 1.343908 4.036266 4.584298 29 C 7.801881 3.615422 2.349613 4.946998 5.053862 30 C 6.868982 2.344340 3.607706 4.795098 4.629261 31 C 5.549119 1.353473 4.062837 3.679118 3.618513 32 H 8.065782 6.861013 6.599486 4.739246 3.123415 33 H 6.731861 3.330244 4.887713 4.255357 2.134246 34 H 4.165464 4.768262 5.749176 0.974504 3.209127 35 H 2.834448 2.249373 6.202207 3.358455 4.122647 36 H 2.452822 7.156069 10.634405 6.078504 6.864828 37 H 4.417726 8.637050 11.407132 6.614162 7.305244 38 H 6.771090 10.732156 12.757537 8.027754 8.818441 39 H 7.120629 9.729116 9.893816 5.846396 7.486077 40 H 4.918532 7.346147 8.078394 3.670600 5.633581 41 H 6.582487 4.511687 2.585897 2.263286 3.717660 42 H 8.834341 4.505983 2.589180 5.989977 6.016221 43 H 7.291887 2.556634 4.508653 5.761192 5.359210 44 H 4.094706 2.295660 6.138703 3.359557 2.079119 45 H 3.531275 3.836643 6.740442 2.705849 2.048158 46 H 4.207428 4.672443 5.544548 2.582474 5.136182 47 H 3.481095 4.401219 6.593676 3.918622 5.940823 48 H 4.619260 3.528196 4.881583 3.307392 5.218821 6 7 8 9 10 6 N 0.000000 7 N 2.258977 0.000000 8 N 4.480480 6.441961 0.000000 9 N 9.224594 11.339913 7.628571 0.000000 10 C 1.319566 1.359511 5.768355 10.033172 0.000000 11 C 2.201648 1.320677 5.661099 11.375088 2.088875 12 C 2.435537 3.602600 3.348229 10.005529 3.474996 13 C 3.281321 4.363573 2.969778 10.016374 4.256135 14 C 4.615359 5.856744 2.477437 10.048878 5.712113 15 C 5.708735 6.853058 3.164431 10.350759 6.722548 16 C 4.747934 6.427253 1.301708 8.885658 6.007060 17 C 6.097768 8.073984 2.308076 7.753211 7.414865 18 C 5.302771 7.402021 1.381214 6.860037 6.610623 19 C 8.298221 10.465024 6.488030 1.157928 9.188613 20 C 5.691621 7.916926 2.466479 5.385884 6.925927 21 C 6.609031 8.853559 3.731774 4.830895 7.807787 22 C 7.330621 9.584862 4.877061 3.508259 8.428292 23 C 7.241347 9.463733 5.082463 2.596091 8.246618 24 C 6.413895 8.592526 4.250736 3.508546 7.414219 25 C 5.583114 7.776605 2.869321 4.832095 6.709234 26 C 3.968022 4.256230 4.434175 11.372010 4.565701 27 C 4.310796 4.309632 5.216596 11.584919 4.639546 28 C 5.374711 4.839084 6.565061 12.913609 5.453170 29 C 6.067133 5.297840 7.223614 13.977382 6.132108 30 C 5.829043 5.250575 6.683870 13.809291 6.075720 31 C 4.846781 4.747565 5.348168 12.568919 5.340424 32 H 2.099628 2.152040 6.401101 9.770198 1.080738 33 H 3.229959 2.150796 6.133867 12.303212 3.150019 34 H 3.214933 4.976143 1.978414 8.181281 4.337806 35 H 5.108543 6.101335 3.321216 10.943627 6.142837 36 H 6.974111 8.972898 3.350903 7.706304 8.280228 37 H 6.979306 9.173177 4.068958 5.637109 8.202691 38 H 8.164818 10.402344 5.836386 3.487615 9.234786 39 H 6.665512 8.738930 4.893293 3.488189 7.545045 40 H 5.160051 7.246439 2.520741 5.647885 6.256645 41 H 4.110397 4.391719 4.985084 10.808716 4.448982 42 H 7.003636 6.004542 8.298705 14.987661 6.939937 43 H 6.625822 5.928421 7.431465 14.701734 6.849044 44 H 3.264260 3.971090 4.035051 10.905949 4.128836 45 H 2.521552 4.196631 2.733685 9.136865 3.756218 46 H 5.583351 6.871523 2.968384 9.613008 6.584694 47 H 6.623817 7.853582 3.464527 10.531341 7.699804 48 H 6.029634 6.830785 4.169438 11.308807 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525556 0.000000 13 C 3.339684 1.550136 0.000000 14 C 4.754974 2.547367 1.559961 0.000000 15 C 5.827249 3.914044 2.551047 1.534593 0.000000 16 C 5.435067 2.956862 2.518795 1.506665 2.483356 17 C 7.216280 4.762560 4.810617 3.914178 4.677921 18 C 6.680961 4.355717 4.268600 3.669739 4.344279 19 C 10.414872 8.933316 8.936881 8.922516 9.254862 20 C 7.408305 5.334131 5.287141 4.936547 5.475444 21 C 8.397384 6.367036 6.524157 6.143337 6.765234 22 C 9.284327 7.446930 7.594023 7.342810 7.879571 23 C 9.285541 7.636732 7.628366 7.536941 7.918359 24 C 8.402926 6.804564 6.607818 6.599974 6.859402 25 C 7.418454 5.607430 5.350839 5.237067 5.548757 26 C 3.205114 2.506575 1.523985 2.531169 3.006482 27 C 3.592948 3.568796 2.536971 3.623752 3.675401 28 C 4.221252 4.698813 3.806980 4.768881 4.683786 29 C 4.521304 5.054438 4.348119 5.121326 5.137408 30 C 4.214086 4.367922 3.843132 4.414489 4.679855 31 C 3.558424 3.090519 2.553832 3.112257 3.643509 32 H 3.132477 4.460901 5.181535 6.618748 7.568343 33 H 1.081515 2.856851 3.537783 4.810475 5.840040 34 H 4.349059 2.645350 1.931025 2.509575 3.071813 35 H 4.876834 2.762369 2.165309 1.092980 2.159901 36 H 8.138770 5.719119 5.868573 4.950113 5.679101 37 H 8.632695 6.514220 6.807142 6.304163 7.042524 38 H 10.123193 8.306600 8.554108 8.274242 8.860656 39 H 8.657922 7.269095 6.957015 7.080237 7.202075 40 H 6.865177 5.127025 4.638960 4.612757 4.771595 41 H 3.906428 3.820744 2.739676 3.875067 3.819042 42 H 5.344946 6.099458 5.431054 6.173114 6.106487 43 H 4.867166 5.044430 4.688197 5.085133 5.397047 44 H 2.736024 1.091208 2.188961 2.810522 4.234346 45 H 3.312025 1.091442 2.178584 2.765466 4.188999 46 H 6.001420 4.198222 2.769873 2.164879 1.091995 47 H 6.785694 4.710388 3.502151 2.169641 1.092014 48 H 5.788090 4.239796 2.812132 2.173157 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224404 1.367028 0.000000 19 C 7.737124 6.608791 5.702115 0.000000 20 C 3.595721 2.535413 1.474244 4.227956 0.000000 21 C 4.715926 3.024269 2.501929 3.721212 1.401048 22 C 5.973083 4.402283 3.774168 2.455047 2.421080 23 C 6.315436 5.195703 4.263961 1.438163 2.789793 24 C 5.539916 4.939359 3.765105 2.454998 2.421153 25 C 4.155709 3.758876 2.487238 3.722134 1.400450 26 C 3.861023 6.236324 5.758792 10.319568 6.777483 27 C 4.886738 7.252573 6.585409 10.596379 7.417754 28 C 6.136788 8.537789 7.935458 11.943659 8.799111 29 C 6.574816 8.974340 8.560614 12.967913 9.573778 30 C 5.854499 8.179360 7.946963 12.750290 9.092484 31 C 4.506599 6.813995 6.585671 11.490537 7.752111 32 H 6.802834 8.040630 7.145074 9.018924 7.253728 33 H 5.688115 7.593656 7.199307 11.311564 8.078173 34 H 2.489302 4.244953 3.229108 7.127209 3.829808 35 H 2.120825 4.259117 4.328722 9.803622 5.703622 36 H 3.488732 1.079879 2.209933 6.601513 2.936600 37 H 4.818103 2.734902 2.724664 4.588570 2.160819 38 H 6.861865 5.068421 4.649414 2.673561 3.405614 39 H 6.185300 5.879610 4.636445 2.673578 3.405811 40 H 3.776290 4.027399 2.685774 4.597579 2.150698 41 H 4.924928 7.180510 6.337250 9.863865 6.984213 42 H 7.639953 10.041084 9.638725 13.992993 10.647190 43 H 6.488302 8.720047 8.631040 13.624673 9.850635 44 H 3.342958 5.069703 4.941470 9.816901 6.063117 45 H 2.571665 3.923334 3.505847 8.053126 4.429547 46 H 2.756886 4.791197 4.174086 8.553836 5.068573 47 H 2.695065 4.494727 4.395809 9.426849 5.581172 48 H 3.437677 5.711750 5.399156 10.229265 6.520967 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400020 0.000000 24 C 2.791601 2.429137 1.399065 0.000000 25 C 2.417269 2.791969 2.407345 1.386970 0.000000 26 C 8.038223 9.086619 9.048503 7.955379 6.740425 27 C 8.739072 9.657131 9.422622 8.215969 7.123599 28 C 10.120983 11.043020 10.790846 9.565847 8.493953 29 C 10.854789 11.875902 11.752460 10.585761 9.433732 30 C 10.305445 11.423947 11.461800 10.391251 9.153579 31 C 8.942491 10.082144 10.175666 9.154075 7.887106 32 H 8.053706 8.509246 8.218783 7.431232 6.914304 33 H 9.089956 10.064600 10.129413 9.234925 8.168313 34 H 5.155026 6.041584 5.872890 4.756728 3.573818 35 H 6.798200 8.069744 8.394603 7.545754 6.169691 36 H 2.924857 4.245393 5.261179 5.279984 4.283666 37 H 1.084665 2.135834 3.386940 3.876056 3.403823 38 H 2.149370 1.084014 2.156818 3.409622 3.875940 39 H 3.875715 3.409778 2.155857 1.084140 2.150513 40 H 3.397699 3.875739 3.392124 2.145324 1.083807 41 H 8.326774 9.130167 8.761987 7.500260 6.509146 42 H 11.934088 12.945602 12.796040 11.609969 10.478166 43 H 11.013425 12.183982 12.307537 11.286117 10.016426 44 H 7.009680 8.170466 8.489880 7.733023 6.498165 45 H 5.364823 6.456173 6.741730 6.029310 4.846818 46 H 6.425378 7.411037 7.280314 6.125227 4.893835 47 H 6.780547 7.934196 8.075864 7.110674 5.798423 48 H 7.825663 8.926500 8.915898 7.805319 6.523495 26 27 28 29 30 26 C 0.000000 27 C 1.394314 0.000000 28 C 2.403650 1.386389 0.000000 29 C 2.824491 2.432438 1.385471 0.000000 30 C 2.444373 2.791720 2.382230 1.391323 0.000000 31 C 1.394881 2.381546 2.718952 2.393299 1.384758 32 H 5.533399 5.463437 6.245015 7.015342 7.070322 33 H 3.044882 3.539229 3.907259 3.884215 3.429560 34 H 3.199747 3.616813 5.002707 5.884064 5.638980 35 H 2.742977 4.022195 4.969735 5.021724 4.065981 36 H 7.287378 8.326563 9.605334 10.008508 9.167054 37 H 8.326555 9.166199 10.530169 11.147886 10.474824 38 H 10.060543 10.676067 12.062190 12.863679 12.365112 39 H 8.192001 8.270363 9.572109 10.686449 10.632221 40 H 5.930961 6.198330 7.549150 8.540865 8.353790 41 H 2.150783 1.082289 2.146933 3.405936 3.873852 42 H 3.907485 3.405921 2.145283 1.083292 2.165904 43 H 3.410214 3.874691 3.380777 2.166447 1.083593 44 H 2.746505 3.990516 4.917609 4.969250 4.035038 45 H 3.457251 4.471196 5.688353 6.113793 5.417552 46 H 3.347441 3.694198 4.800303 5.516608 5.289979 47 H 4.007624 4.731010 5.656735 5.990211 5.435528 48 H 2.667870 3.178210 3.938760 4.281082 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376316 0.000000 33 H 2.971989 4.165200 0.000000 34 H 4.434407 4.966558 4.925396 0.000000 35 H 2.796663 7.125208 4.720287 3.515145 0.000000 36 H 7.805782 8.861795 8.518088 5.285639 5.201931 37 H 9.093303 8.518623 9.254979 5.684038 6.805456 38 H 11.009700 9.277753 10.904868 7.065616 8.938841 39 H 9.467710 7.466669 9.520884 5.037325 8.088516 40 H 7.143606 6.520253 7.581444 2.783103 5.628324 41 H 3.371841 5.124872 4.128243 3.185749 4.516326 42 H 3.388286 7.773739 4.646229 6.937077 6.028484 43 H 2.134546 7.863582 3.942390 6.556770 4.534115 44 H 2.799699 5.165090 2.694321 3.631161 2.579995 45 H 4.099134 4.604491 3.798634 2.526122 3.094562 46 H 4.288479 7.319784 6.177220 2.624023 3.062931 47 H 4.442088 8.545859 6.759361 3.893924 2.514818 48 H 3.111722 7.776599 5.647149 3.725490 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304714 0.000000 38 H 4.709139 2.464188 0.000000 39 H 6.294397 4.960136 4.302290 0.000000 40 H 4.753680 4.298191 4.959727 2.479197 0.000000 41 H 8.257282 8.866578 10.172084 7.449932 5.536357 42 H 11.070719 12.230971 13.937720 11.671650 9.565973 43 H 9.655852 11.097099 13.091930 11.581341 9.260940 44 H 5.955731 7.009120 8.973056 8.261454 6.070496 45 H 4.829060 5.474604 7.277602 6.601094 4.538403 46 H 5.804395 6.861018 8.438255 6.353355 4.009201 47 H 5.388501 6.968861 8.867492 7.527432 5.132946 48 H 6.710706 8.105453 9.918210 8.070825 5.680660 41 42 43 44 45 41 H 0.000000 42 H 4.287024 0.000000 43 H 4.956940 2.528867 0.000000 44 H 4.484838 5.966562 4.506724 0.000000 45 H 4.552408 7.169214 6.066710 1.778068 0.000000 46 H 3.522683 6.479616 6.126776 4.755415 4.377629 47 H 4.895983 6.910696 6.020179 4.915367 4.848546 48 H 3.518297 5.183630 4.622044 4.442277 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776159 1.772816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722491 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922043133 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000047 -0.000021 0.000031 Rot= 1.000000 0.000001 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2422 2188. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000084 -0.000002361 -0.000001291 2 9 -0.000000708 -0.000001586 -0.000000627 3 9 0.000001466 0.000002781 0.000000697 4 8 -0.000000421 0.000000742 -0.000000867 5 7 0.000001746 -0.000000103 -0.000000324 6 7 -0.000004189 0.000002903 0.000002338 7 7 -0.000003387 0.000004898 0.000002642 8 7 0.000000580 -0.000000689 0.000000344 9 7 0.000001614 0.000001211 0.000000574 10 6 -0.000002670 -0.000000935 0.000000245 11 6 -0.000002065 0.000001556 0.000001091 12 6 -0.000003947 -0.000000371 0.000001391 13 6 0.000001153 0.000001078 -0.000001213 14 6 -0.000001491 -0.000003023 -0.000001085 15 6 0.000003345 -0.000000344 -0.000000930 16 6 0.000001109 -0.000001217 -0.000001725 17 6 0.000000531 -0.000003010 -0.000001883 18 6 0.000000591 -0.000001666 -0.000000184 19 6 0.000000985 0.000000600 -0.000000207 20 6 0.000001196 -0.000001106 -0.000000895 21 6 0.000000167 -0.000001379 -0.000001004 22 6 0.000001293 -0.000001360 -0.000000056 23 6 0.000000287 0.000000755 -0.000000970 24 6 0.000002483 -0.000000029 0.000001250 25 6 -0.000000339 0.000000926 -0.000000058 26 6 -0.000000608 0.000000132 0.000001588 27 6 0.000000337 0.000002002 -0.000000179 28 6 0.000000655 0.000001554 0.000001624 29 6 -0.000000465 0.000001036 0.000000769 30 6 -0.000000487 0.000000339 -0.000000468 31 6 -0.000000380 -0.000000409 0.000001337 32 1 -0.000002907 0.000003132 0.000001816 33 1 -0.000002880 0.000000046 0.000001003 34 1 0.000000587 0.000000610 0.000000462 35 1 0.000000115 -0.000001754 -0.000000757 36 1 0.000000013 -0.000003157 -0.000001512 37 1 -0.000000269 -0.000002372 -0.000001031 38 1 0.000000173 -0.000001297 -0.000000771 39 1 0.000001481 0.000001711 0.000000210 40 1 0.000001376 0.000000594 -0.000000166 41 1 0.000001178 0.000001770 0.000000476 42 1 0.000000029 0.000001570 0.000000497 43 1 -0.000000502 -0.000000482 -0.000000145 44 1 -0.000001252 -0.000000714 0.000000271 45 1 -0.000000985 -0.000000322 0.000000152 46 1 0.000001891 -0.000000375 -0.000000747 47 1 0.000001898 -0.000001626 -0.000001239 48 1 0.000001755 -0.000000259 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004898 RMS 0.000001487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001915 RMS 0.000000409 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.04D-10 DEPred=-4.63D-10 R= 8.74D-01 Trust test= 8.74D-01 RLast= 2.59D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00233 0.00310 0.00360 0.00728 Eigenvalues --- 0.00967 0.01126 0.01233 0.01335 0.01634 Eigenvalues --- 0.01772 0.01795 0.01869 0.02090 0.02100 Eigenvalues --- 0.02150 0.02156 0.02184 0.02186 0.02199 Eigenvalues --- 0.02209 0.02215 0.02216 0.02221 0.02233 Eigenvalues --- 0.02244 0.02263 0.02267 0.02278 0.02393 Eigenvalues --- 0.02417 0.02490 0.02681 0.03331 0.04330 Eigenvalues --- 0.04500 0.04832 0.05097 0.05333 0.05563 Eigenvalues --- 0.05599 0.05675 0.05937 0.06746 0.06904 Eigenvalues --- 0.07617 0.08509 0.08586 0.09571 0.12737 Eigenvalues --- 0.15324 0.15608 0.15754 0.15968 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16025 0.16072 0.16232 0.16910 0.17474 Eigenvalues --- 0.18961 0.19726 0.20878 0.22008 0.22222 Eigenvalues --- 0.22637 0.22896 0.23243 0.23569 0.23975 Eigenvalues --- 0.24418 0.24597 0.24830 0.24857 0.25001 Eigenvalues --- 0.25023 0.25241 0.25518 0.25945 0.26351 Eigenvalues --- 0.28551 0.29285 0.29840 0.30689 0.31794 Eigenvalues --- 0.32785 0.33173 0.34522 0.34580 0.34630 Eigenvalues --- 0.34692 0.34763 0.34907 0.35196 0.35387 Eigenvalues --- 0.35466 0.35495 0.35545 0.35563 0.35599 Eigenvalues --- 0.35665 0.35791 0.35932 0.36114 0.36657 Eigenvalues --- 0.39333 0.39858 0.40379 0.41953 0.42535 Eigenvalues --- 0.43101 0.43540 0.45787 0.45812 0.46639 Eigenvalues --- 0.46799 0.46944 0.47331 0.47607 0.47798 Eigenvalues --- 0.47981 0.48583 0.50175 0.51855 0.52604 Eigenvalues --- 0.53559 0.53923 0.55469 0.56109 0.60155 Eigenvalues --- 0.65079 0.68269 1.30031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.86861123D-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= 1.38660976D-03 Quartic linear search produced a step of -0.07053. 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 3.27700 -0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73979 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00001 0.00001 2.92934 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06253 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00001 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71773 0.00000 0.00000 -0.00000 -0.00000 2.71773 R33 2.64760 -0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64647 -0.00000 -0.00000 -0.00000 -0.00000 2.64647 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62099 0.00000 -0.00000 0.00000 0.00000 2.62099 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61990 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61681 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15268 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00001 -0.00001 2.14317 A14 2.21345 0.00000 -0.00000 0.00001 0.00001 2.21346 A15 1.94484 -0.00000 0.00000 -0.00001 -0.00001 1.94484 A16 1.90235 -0.00000 -0.00000 0.00000 0.00000 1.90235 A17 1.85971 -0.00000 0.00000 -0.00000 -0.00000 1.85971 A18 1.93273 0.00000 -0.00000 0.00001 0.00001 1.93274 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91251 0.00000 0.00000 -0.00000 -0.00000 1.91251 A22 1.93156 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86733 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 -0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00001 -0.00001 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00001 0.00001 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91763 0.00000 -0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89909 0.00000 -0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13707 -0.00000 0.00000 -0.00001 -0.00000 2.13706 A41 2.15801 0.00000 -0.00000 0.00001 0.00000 2.15801 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10946 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 -0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 -0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 -0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A65 2.09474 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 -0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 -0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 -0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08061 0.00000 -0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 -0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14196 -0.00000 0.00000 -0.00001 -0.00001 3.14195 D1 -0.00028 -0.00000 -0.00000 -0.00001 -0.00001 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00717 0.00000 0.00000 0.00001 0.00001 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23715 0.00000 0.00000 -0.00002 -0.00002 1.23713 D6 -0.88265 -0.00000 0.00000 -0.00003 -0.00003 -0.88267 D7 -2.98084 -0.00000 0.00000 -0.00003 -0.00002 -2.98086 D8 0.00623 -0.00000 -0.00000 -0.00002 -0.00002 0.00620 D9 3.08470 -0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.887043D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947549 6.664984 2 9 0 -2.011441 10.803160 2.889692 3 9 0 2.350541 9.529317 -0.057299 4 8 0 1.107022 8.410703 4.442328 5 7 0 1.134118 11.170791 5.057484 6 7 0 2.182741 10.901544 5.860804 7 7 0 2.701578 12.555792 4.412614 8 7 0 -0.483078 7.355951 6.490679 9 7 0 3.712704 4.224872 12.039273 10 6 0 3.095446 11.756202 5.439160 11 6 0 1.462049 12.153118 4.199052 12 6 0 -0.086770 10.392983 5.137952 13 6 0 -0.044991 9.172832 4.182747 14 6 0 -1.330253 8.307991 4.366150 15 6 0 -1.303595 7.079408 3.446994 16 6 0 -1.463270 7.860874 5.798780 17 6 0 -2.194693 7.255988 8.035863 18 6 0 -0.876003 7.013155 7.769685 19 6 0 2.938084 4.698184 11.320428 20 6 0 0.107472 6.424420 8.696813 21 6 0 -0.142978 6.371991 10.074298 22 6 0 0.779618 5.803770 10.938385 23 6 0 1.975766 5.285687 10.427625 24 6 0 2.242388 5.340159 9.055281 25 6 0 1.310156 5.907469 8.199249 26 6 0 0.061127 9.664456 2.744147 27 6 0 1.175348 9.353115 1.965885 28 6 0 1.265929 9.842393 0.671870 29 6 0 0.286757 10.640913 0.103434 30 6 0 -0.829743 10.957555 0.870860 31 6 0 -0.920157 10.467486 2.162841 32 1 0 4.075901 11.809006 5.890729 33 1 0 0.774314 12.537266 3.458021 34 1 0 0.973655 7.975174 5.303830 35 1 0 -2.195499 8.928289 4.118793 36 1 0 -2.751204 7.051498 8.938426 37 1 0 -1.057058 6.792558 10.479363 38 1 0 0.584422 5.766313 12.004021 39 1 0 3.171362 4.937379 8.667808 40 1 0 1.505782 5.947149 7.133982 41 1 0 1.965638 8.736293 2.373713 42 1 0 0.400142 11.002507 -0.911414 43 1 0 -1.629000 11.578367 0.483621 44 1 0 -0.935065 11.038176 4.903742 45 1 0 -0.171293 10.052966 6.171628 46 1 0 -0.415670 6.478964 3.655582 47 1 0 -2.191464 6.465233 3.611235 48 1 0 -1.283145 7.386039 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828343 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660492 4.226031 4.800446 0.000000 5 N 5.455283 3.837839 5.507733 2.827938 0.000000 6 N 5.987649 5.140851 6.077426 3.061622 1.348120 7 N 7.641798 5.253909 5.409519 4.441312 2.188840 8 N 2.555508 5.214043 7.458481 2.799404 4.384333 9 N 9.343821 12.639404 13.278542 9.056728 10.180387 10 C 7.260430 5.786914 5.977036 4.017445 2.082112 11 C 6.584005 3.949929 5.078412 3.767080 1.345143 12 C 4.072463 2.987855 5.803192 2.416291 1.449837 13 C 4.022174 2.863020 4.882996 1.405474 2.479375 14 C 2.842636 2.978223 5.882753 2.440628 3.840142 15 C 3.723293 3.831182 5.624486 2.928159 5.027478 16 C 1.734116 4.173767 7.184881 2.957815 4.272176 17 C 1.716956 6.252927 9.556488 5.014797 5.939479 18 C 2.539531 6.282332 8.831950 4.117867 5.355610 19 C 8.188706 11.525877 12.374883 8.027692 9.185500 20 C 3.984514 7.575342 9.555429 4.800527 6.068505 21 C 4.696659 8.645518 10.901174 6.118654 7.058886 22 C 6.071681 9.877519 11.715484 7.007286 7.969667 23 C 6.755359 10.156809 11.317353 6.807659 8.011319 24 C 6.293535 9.271134 10.029948 5.656557 7.155901 25 C 4.977568 7.949352 9.075835 4.519060 6.132229 26 C 5.240837 2.369254 3.620467 2.355762 2.961736 27 C 6.417435 3.621004 2.346359 2.650581 3.586590 28 C 7.575757 4.072217 1.343908 4.036253 4.584279 29 C 7.801883 3.615421 2.349614 4.946987 5.053850 30 C 6.868988 2.344339 3.607708 4.795091 4.629259 31 C 5.549124 1.353472 4.062838 3.679113 3.618513 32 H 8.065800 6.861026 6.599460 4.739258 3.123412 33 H 6.731863 3.330248 4.887711 4.255358 2.134242 34 H 4.165470 4.768266 5.749163 0.974504 3.209112 35 H 2.834443 2.249380 6.202214 3.358454 4.122657 36 H 2.452820 7.156075 10.634400 6.078506 6.864839 37 H 4.417725 8.637064 11.407139 6.614183 7.305268 38 H 6.771091 10.732164 12.757540 8.027771 8.818443 39 H 7.120634 9.729103 9.893793 5.846380 7.486002 40 H 4.918537 7.346135 8.078371 3.670574 5.633509 41 H 6.582483 4.511688 2.585896 2.263272 3.717638 42 H 8.834343 4.505982 2.589181 5.989965 6.016210 43 H 7.291898 2.556636 4.508653 5.761187 5.359213 44 H 4.094712 2.295696 6.138713 3.359559 2.079120 45 H 3.531300 3.836671 6.740430 2.705844 2.048157 46 H 4.207420 4.672445 5.544553 2.582475 5.136186 47 H 3.481089 4.401209 6.593676 3.918619 5.940824 48 H 4.619255 3.528184 4.881582 3.307379 5.218811 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480464 6.441951 0.000000 9 N 9.224544 11.339865 7.628574 0.000000 10 C 1.319566 1.359512 5.768339 10.033117 0.000000 11 C 2.201648 1.320677 5.661085 11.375043 2.088874 12 C 2.435535 3.602602 3.348208 10.005490 3.474995 13 C 3.281327 4.363588 2.969769 10.016366 4.256139 14 C 4.615370 5.856760 2.477440 10.048886 5.712121 15 C 5.708742 6.853074 3.164450 10.350791 6.722551 16 C 4.747937 6.427260 1.301709 8.885661 6.007062 17 C 6.097778 8.073991 2.308076 7.753212 7.414875 18 C 5.302764 7.402016 1.381215 6.860039 6.610616 19 C 8.298175 10.464982 6.488032 1.157928 9.188563 20 C 5.691601 7.916911 2.466481 5.385884 6.925907 21 C 6.609035 8.853562 3.731778 4.830893 7.807793 22 C 7.330613 9.584854 4.877065 3.508256 8.428285 23 C 7.241308 9.463699 5.082465 2.596091 8.246577 24 C 6.413832 8.592473 4.250738 3.508547 7.414152 25 C 5.583056 7.776559 2.869321 4.832096 6.709175 26 C 3.968020 4.256241 4.434169 11.372003 4.565697 27 C 4.310785 4.309641 5.216589 11.584912 4.639531 28 C 5.374698 4.839089 6.565056 12.913601 5.453150 29 C 6.067124 5.297845 7.223609 13.977373 6.132094 30 C 5.829043 5.250582 6.683868 13.809283 6.075715 31 C 4.846784 4.747574 5.348165 12.568912 5.340423 32 H 2.099628 2.152040 6.401088 9.770138 1.080738 33 H 3.229956 2.150799 6.133846 12.303166 3.150020 34 H 3.214926 4.976148 1.978414 8.181280 4.337797 35 H 5.108554 6.101351 3.321216 10.943628 6.142847 36 H 6.974125 8.972907 3.350903 7.706307 8.280242 37 H 6.979337 9.173203 4.068963 5.637106 8.202725 38 H 8.164823 10.402348 5.836390 3.487611 9.234794 39 H 6.665426 8.738855 4.893293 3.488194 7.544950 40 H 5.159970 7.246375 2.520740 5.647886 6.256561 41 H 4.110383 4.391731 4.985074 10.808710 4.448964 42 H 7.003627 6.004546 8.298701 14.987652 6.939921 43 H 6.625825 5.928427 7.431466 14.701728 6.849042 44 H 3.264254 3.971088 4.035027 10.905901 4.128832 45 H 2.521542 4.196625 2.733659 9.136814 3.756209 46 H 5.583364 6.871548 2.968405 9.613047 6.584704 47 H 6.623826 7.853596 3.464557 10.531393 7.699810 48 H 6.029632 6.830792 4.169450 11.308837 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339691 1.550138 0.000000 14 C 4.754984 2.547375 1.559964 0.000000 15 C 5.827256 3.914049 2.551047 1.534592 0.000000 16 C 5.435069 2.956860 2.518792 1.506664 2.483361 17 C 7.216285 4.762559 4.810615 3.914175 4.677922 18 C 6.680952 4.355703 4.268596 3.669741 4.344293 19 C 10.414831 8.933280 8.936873 8.922522 9.254892 20 C 7.408287 5.334109 5.287136 4.936552 5.475465 21 C 8.397384 6.367028 6.524162 6.143344 6.765251 22 C 9.284317 7.446915 7.594025 7.342817 7.879592 23 C 9.285507 7.636699 7.628359 7.536947 7.918387 24 C 8.402875 6.804519 6.607804 6.599981 6.859436 25 C 7.418408 5.607386 5.350824 5.237072 5.548789 26 C 3.205116 2.506576 1.523983 2.531171 3.006482 27 C 3.592944 3.568792 2.536968 3.623754 3.675403 28 C 4.221246 4.698811 3.806977 4.768884 4.683787 29 C 4.521301 5.054440 4.348116 5.121327 5.137406 30 C 4.214088 4.367931 3.843132 4.414493 4.679854 31 C 3.558428 3.090529 2.553833 3.112261 3.643508 32 H 3.132476 4.460899 5.181540 6.618757 7.568349 33 H 1.081515 2.856848 3.537781 4.810474 5.840038 34 H 4.349055 2.645339 1.931024 2.509583 3.071824 35 H 4.876845 2.762382 2.165312 1.092980 2.159900 36 H 8.138777 5.719120 5.868571 4.950110 5.679100 37 H 8.632717 6.514230 6.807155 6.304169 7.042533 38 H 10.123194 8.306593 8.554114 8.274249 8.860674 39 H 8.657853 7.269039 6.956994 7.080242 7.202112 40 H 6.865114 5.126968 4.638936 4.612762 4.771634 41 H 3.906425 3.820735 2.739671 3.875067 3.819043 42 H 5.344942 6.099461 5.431052 6.173116 6.106484 43 H 4.867170 5.044443 4.688200 5.085139 5.397046 44 H 2.736026 1.091207 2.188967 2.810532 4.234357 45 H 3.312024 1.091441 2.178586 2.765480 4.189008 46 H 6.001434 4.198231 2.769880 2.164881 1.091995 47 H 6.785699 4.710394 3.502151 2.169639 1.092015 48 H 5.788087 4.239795 2.812125 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737126 6.608792 5.702116 0.000000 20 C 3.595723 2.535414 1.474245 4.227956 0.000000 21 C 4.715930 3.024269 2.501930 3.721211 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315438 5.195704 4.263962 1.438163 2.789793 24 C 5.539919 4.939363 3.765107 2.454998 2.421154 25 C 4.155711 3.758879 2.487239 3.722133 1.400449 26 C 3.861020 6.236321 5.758788 10.319561 6.777479 27 C 4.886734 7.252569 6.585404 10.596371 7.417749 28 C 6.136786 8.537786 7.935454 11.943650 8.799106 29 C 6.574814 8.974339 8.560610 12.967904 9.573773 30 C 5.854501 8.179362 7.946963 12.750283 9.092482 31 C 4.506601 6.813997 6.585670 11.490530 7.752109 32 H 6.802838 8.040642 7.145069 9.018872 7.253710 33 H 5.688107 7.593651 7.199291 11.311522 8.078149 34 H 2.489306 4.244958 3.229111 7.127208 3.829810 35 H 2.120823 4.259112 4.328721 9.803622 5.703622 36 H 3.488731 1.079879 2.209933 6.601516 2.936601 37 H 4.818108 2.734899 2.724665 4.588568 2.160819 38 H 6.861869 5.068421 4.649415 2.673560 3.405615 39 H 6.185302 5.879613 4.636446 2.673579 3.405812 40 H 3.776291 4.027402 2.685774 4.597579 2.150697 41 H 4.924921 7.180502 6.337242 9.863857 6.984206 42 H 7.639952 10.041083 9.638722 13.992984 10.647186 43 H 6.488308 8.720054 8.631043 13.624668 9.850637 44 H 3.342954 5.069694 4.941449 9.816855 6.063086 45 H 2.571669 3.923341 3.505831 8.053077 4.429516 46 H 2.756889 4.791196 4.174100 8.553871 5.068596 47 H 2.695076 4.494735 4.395835 9.426897 5.581207 48 H 3.437679 5.711749 5.399165 10.229292 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400020 0.000000 24 C 2.791602 2.429138 1.399064 0.000000 25 C 2.417268 2.791969 2.407344 1.386971 0.000000 26 C 8.038227 9.086620 9.048497 7.955367 6.740413 27 C 8.739075 9.657133 9.422615 8.215956 7.123586 28 C 10.120986 11.043021 10.790838 9.565833 8.493940 29 C 10.854792 11.875902 11.752452 10.585748 9.433720 30 C 10.305451 11.423949 11.461794 10.391241 9.153569 31 C 8.942496 10.082146 10.175661 9.154065 7.887096 32 H 8.053715 8.509241 8.218740 7.431161 6.914242 33 H 9.089948 10.064583 10.129376 9.234874 8.168266 34 H 5.155039 6.041594 5.872890 4.756719 3.573806 35 H 6.798201 8.069745 8.394603 7.545756 6.169692 36 H 2.924855 4.245394 5.261183 5.279990 4.283670 37 H 1.084665 2.135834 3.386940 3.876057 3.403822 38 H 2.149370 1.084013 2.156818 3.409623 3.875939 39 H 3.875716 3.409779 2.155858 1.084140 2.150513 40 H 3.397698 3.875739 3.392123 2.145324 1.083807 41 H 8.326775 9.130167 8.761979 7.500245 6.509130 42 H 11.934091 12.945602 12.796032 11.609956 10.478155 43 H 11.013433 12.183986 12.307534 11.286109 10.016419 44 H 7.009660 8.170439 8.489838 7.732974 6.498118 45 H 5.364812 6.456150 6.741685 6.029250 4.846760 46 H 6.425396 7.411061 7.280346 6.125267 4.893873 47 H 6.780573 7.934229 8.075909 7.110729 5.798476 48 H 7.825677 8.926518 8.915922 7.805349 6.523523 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403652 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394881 2.381545 2.718953 2.393298 1.384759 32 H 5.533397 5.463424 6.244997 7.015329 7.070318 33 H 3.044879 3.539225 3.907257 3.884215 3.429561 34 H 3.199744 3.616805 5.002697 5.884056 5.638978 35 H 2.742983 4.022201 4.969743 5.021732 4.065991 36 H 7.287376 8.326558 9.605332 10.008506 9.167056 37 H 8.326566 9.166209 10.530179 11.147896 10.474837 38 H 10.060548 10.676072 12.062194 12.863682 12.365118 39 H 8.191982 8.270342 9.572087 10.686428 10.632204 40 H 5.930941 6.198308 7.549129 8.540847 8.353775 41 H 2.150784 1.082290 2.146932 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165904 43 H 3.410215 3.874690 3.380778 2.166446 1.083593 44 H 2.746517 3.990524 4.917623 4.969269 4.035063 45 H 3.457251 4.471187 5.688347 6.113794 5.417562 46 H 3.347448 3.694206 4.800309 5.516610 5.289983 47 H 4.007622 4.731010 5.656734 5.990204 5.435522 48 H 2.667864 3.178208 3.938758 4.281074 3.911006 31 32 33 34 35 31 C 0.000000 32 H 6.376317 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434406 4.966553 4.925386 0.000000 35 H 2.796672 7.125219 4.720288 3.515150 0.000000 36 H 7.805784 8.861811 8.518084 5.285645 5.201924 37 H 9.093315 8.518661 9.254989 5.684058 6.805457 38 H 11.009706 9.277764 10.904860 7.065630 8.938841 39 H 9.467693 7.466566 9.520818 5.037307 8.088516 40 H 7.143590 6.520166 7.581383 2.783074 5.628325 41 H 3.371841 5.124858 4.128241 3.185737 4.516329 42 H 3.388286 7.773724 4.646230 6.937069 6.028492 43 H 2.134548 7.863581 3.942393 6.556770 4.534128 44 H 2.799723 5.165085 2.694319 3.631153 2.580013 45 H 4.099146 4.604480 3.798629 2.526104 3.094583 46 H 4.288484 7.319798 6.177225 2.624041 3.062931 47 H 4.442082 8.545868 6.759355 3.893941 2.514811 48 H 3.111714 7.776595 5.647138 3.725494 2.483793 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709137 2.464188 0.000000 39 H 6.294404 4.960137 4.302291 0.000000 40 H 4.753686 4.298190 4.959726 2.479196 0.000000 41 H 8.257275 8.866587 10.172088 7.449909 5.536331 42 H 11.070718 12.230981 13.937724 11.671629 9.565955 43 H 9.655860 11.097115 13.091938 11.581326 9.260928 44 H 5.955723 7.009115 8.973034 8.261396 6.070442 45 H 4.829070 5.474615 7.277589 6.601021 4.538330 46 H 5.804391 6.861028 8.438276 6.353400 4.009248 47 H 5.388504 6.968874 8.867519 7.527494 5.133009 48 H 6.710704 8.105461 9.918225 8.070859 5.680693 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528864 0.000000 44 H 4.484841 5.966581 4.506754 0.000000 45 H 4.552391 7.169216 6.066728 1.778067 0.000000 46 H 3.522691 6.479618 6.126779 4.755428 4.377636 47 H 4.895985 6.910689 6.020173 4.915376 4.848559 48 H 3.518296 5.183623 4.622037 4.442285 4.752135 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358967 0.0722494 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925258368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000018 -0.000011 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2028 1024. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000500 -0.000003102 -0.000001606 2 9 -0.000000366 -0.000001539 0.000000029 3 9 0.000001640 0.000002802 0.000000420 4 8 0.000000670 0.000000140 0.000000441 5 7 -0.000001315 0.000001570 0.000000313 6 7 -0.000001445 -0.000000009 0.000000215 7 7 -0.000002059 0.000000573 0.000000640 8 7 -0.000000234 -0.000001068 -0.000000358 9 7 0.000000873 0.000001395 -0.000000213 10 6 -0.000003683 0.000004173 0.000003184 11 6 -0.000003129 0.000001761 0.000002343 12 6 -0.000002466 -0.000001810 0.000000197 13 6 -0.000000519 0.000001622 -0.000000836 14 6 0.000000691 -0.000001654 -0.000000527 15 6 0.000002454 -0.000000287 -0.000000391 16 6 0.000000809 -0.000001475 -0.000000957 17 6 0.000000069 -0.000002572 -0.000001074 18 6 0.000000742 -0.000001700 -0.000000397 19 6 0.000001997 0.000000390 0.000000816 20 6 0.000001110 -0.000001088 -0.000000553 21 6 0.000000314 -0.000001362 -0.000001413 22 6 0.000001150 -0.000001204 -0.000000731 23 6 0.000000279 0.000000514 -0.000000585 24 6 0.000001439 0.000000534 0.000000755 25 6 0.000000096 0.000000608 -0.000000073 26 6 -0.000000590 0.000000450 0.000000406 27 6 0.000001065 0.000001560 -0.000000077 28 6 -0.000000602 0.000001889 0.000001958 29 6 0.000000560 0.000001175 -0.000000171 30 6 -0.000000222 -0.000000012 0.000000066 31 6 -0.000000923 -0.000000389 0.000001065 32 1 -0.000002852 0.000003008 0.000001836 33 1 -0.000002505 0.000000618 0.000000873 34 1 0.000000507 0.000000578 0.000000240 35 1 -0.000000017 -0.000001422 -0.000000958 36 1 0.000000122 -0.000003208 -0.000001349 37 1 -0.000000344 -0.000002179 -0.000000936 38 1 0.000000210 -0.000001311 -0.000000600 39 1 0.000001674 0.000001575 0.000000237 40 1 0.000001415 0.000000607 -0.000000289 41 1 0.000000818 0.000002180 0.000000388 42 1 -0.000000010 0.000001505 0.000000671 43 1 -0.000000808 -0.000000469 -0.000000038 44 1 -0.000001982 -0.000000459 -0.000000500 45 1 -0.000001159 -0.000000385 0.000000350 46 1 0.000002088 -0.000000192 -0.000000807 47 1 0.000001981 -0.000001765 -0.000001297 48 1 0.000001956 -0.000000564 -0.000000707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004173 RMS 0.000001361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001746 RMS 0.000000334 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.32D-10 DEPred=-1.89D-10 R= 7.01D-01 Trust test= 7.01D-01 RLast= 1.26D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00268 0.00316 0.00419 0.00732 Eigenvalues --- 0.00984 0.01087 0.01156 0.01288 0.01636 Eigenvalues --- 0.01747 0.01798 0.01869 0.02090 0.02100 Eigenvalues --- 0.02150 0.02156 0.02183 0.02187 0.02200 Eigenvalues --- 0.02209 0.02213 0.02216 0.02222 0.02233 Eigenvalues --- 0.02243 0.02261 0.02267 0.02278 0.02393 Eigenvalues --- 0.02412 0.02493 0.02703 0.03554 0.04461 Eigenvalues --- 0.04809 0.04975 0.05144 0.05512 0.05576 Eigenvalues --- 0.05666 0.05901 0.06677 0.06915 0.07055 Eigenvalues --- 0.07647 0.08504 0.08608 0.09489 0.12824 Eigenvalues --- 0.15083 0.15611 0.15696 0.15970 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16007 Eigenvalues --- 0.16026 0.16084 0.16193 0.16999 0.17412 Eigenvalues --- 0.18919 0.19986 0.20694 0.22009 0.22312 Eigenvalues --- 0.22674 0.22893 0.23250 0.23545 0.24044 Eigenvalues --- 0.24441 0.24595 0.24836 0.24855 0.25000 Eigenvalues --- 0.25055 0.25203 0.25561 0.25942 0.26555 Eigenvalues --- 0.28465 0.29334 0.29880 0.30595 0.31279 Eigenvalues --- 0.33138 0.33582 0.34438 0.34582 0.34608 Eigenvalues --- 0.34664 0.34794 0.34969 0.35315 0.35385 Eigenvalues --- 0.35486 0.35494 0.35547 0.35574 0.35600 Eigenvalues --- 0.35637 0.35794 0.36100 0.36304 0.36951 Eigenvalues --- 0.39314 0.39835 0.40593 0.41968 0.42520 Eigenvalues --- 0.43003 0.43494 0.45801 0.45886 0.46583 Eigenvalues --- 0.46827 0.46980 0.47316 0.47654 0.47691 Eigenvalues --- 0.48079 0.49530 0.50273 0.51337 0.52595 Eigenvalues --- 0.53479 0.53821 0.54558 0.56099 0.60191 Eigenvalues --- 0.64996 0.68471 1.30331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.07675459D-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= 1.25209733D-03 Quartic linear search produced a step of -0.25557. Iteration 1 RMS(Cart)= 0.00003766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73979 0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92934 -0.00000 -0.00000 0.00000 -0.00000 2.92934 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64647 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62099 0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85971 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90421 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.519102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947592 6.664992 2 9 0 -2.011445 10.803133 2.889695 3 9 0 2.350550 9.529350 -0.057301 4 8 0 1.107034 8.410706 4.442327 5 7 0 1.134108 11.170802 5.057469 6 7 0 2.182729 10.901579 5.860800 7 7 0 2.701546 12.555832 4.412606 8 7 0 -0.483070 7.355940 6.490679 9 7 0 3.712675 4.224807 12.039273 10 6 0 3.095417 11.756260 5.439165 11 6 0 1.462026 12.153132 4.199037 12 6 0 -0.086772 10.392982 5.137943 13 6 0 -0.044982 9.172829 4.182742 14 6 0 -1.330239 8.307978 4.366145 15 6 0 -1.303566 7.079390 3.446999 16 6 0 -1.463255 7.860875 5.798779 17 6 0 -2.194675 7.256035 8.035877 18 6 0 -0.875992 7.013167 7.769692 19 6 0 2.938062 4.698132 11.320429 20 6 0 0.107475 6.424418 8.696819 21 6 0 -0.142956 6.372026 10.074308 22 6 0 0.779632 5.803789 10.938394 23 6 0 1.975753 5.285652 10.427627 24 6 0 2.242356 5.340085 9.055278 25 6 0 1.310133 5.907413 8.199248 26 6 0 0.061132 9.664453 2.744144 27 6 0 1.175358 9.353128 1.965882 28 6 0 1.265933 9.842410 0.671869 29 6 0 0.286749 10.640917 0.103433 30 6 0 -0.829754 10.957545 0.870860 31 6 0 -0.920161 10.467473 2.162841 32 1 0 4.075867 11.809087 5.890742 33 1 0 0.774290 12.537258 3.457996 34 1 0 0.973671 7.975181 5.303831 35 1 0 -2.195488 8.928268 4.118780 36 1 0 -2.751183 7.051568 8.938446 37 1 0 -1.057016 6.792635 10.479377 38 1 0 0.584451 5.766363 12.004034 39 1 0 3.171309 4.937262 8.667800 40 1 0 1.505742 5.947062 7.133977 41 1 0 1.965657 8.736316 2.373708 42 1 0 0.400128 11.002514 -0.911415 43 1 0 -1.629018 11.578348 0.483621 44 1 0 -0.935073 11.038167 4.903732 45 1 0 -0.171288 10.052969 6.171622 46 1 0 -0.415649 6.478942 3.655608 47 1 0 -2.191442 6.465223 3.611224 48 1 0 -1.283092 7.386018 2.398825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828301 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660483 4.226025 4.800453 0.000000 5 N 5.455247 3.837829 5.507719 2.827943 0.000000 6 N 5.987617 5.140842 6.077425 3.061639 1.348120 7 N 7.641760 5.253903 5.409516 4.441331 2.188839 8 N 2.555508 5.214035 7.458495 2.799412 4.384350 9 N 9.343822 12.639411 13.278579 9.056749 10.180444 10 C 7.260395 5.786907 5.977047 4.017472 2.082111 11 C 6.583965 3.949921 5.078397 3.767090 1.345143 12 C 4.072425 2.987844 5.803186 2.416293 1.449838 13 C 4.022157 2.863012 4.882996 1.405474 2.479374 14 C 2.842634 2.978212 5.882758 2.440626 3.840142 15 C 3.723313 3.831180 5.624499 2.928151 5.027476 16 C 1.734116 4.173748 7.184887 2.957814 4.272172 17 C 1.716956 6.252893 9.556493 5.014793 5.939454 18 C 2.539532 6.282313 8.831963 4.117871 5.355612 19 C 8.188707 11.525881 12.374917 8.027712 9.185552 20 C 3.984514 7.575332 9.555449 4.800537 6.068525 21 C 4.696662 8.645497 10.901182 6.118652 7.058882 22 C 6.071683 9.877505 11.715498 7.007288 7.969677 23 C 6.755359 10.156809 11.317383 6.807676 8.011364 24 C 6.293533 9.271146 10.029993 5.656588 7.155973 25 C 4.977565 7.949359 9.075875 4.519091 6.132294 26 C 5.240820 2.369252 3.620467 2.355762 2.961729 27 C 6.417429 3.621003 2.346359 2.650586 3.586580 28 C 7.575748 4.072217 1.343908 4.036258 4.584266 29 C 7.801865 3.615421 2.349615 4.946990 5.053838 30 C 6.868962 2.344341 3.607708 4.795092 4.629247 31 C 5.549096 1.353472 4.062838 3.679112 3.618503 32 H 8.065769 6.861020 6.599480 4.739290 3.123411 33 H 6.731819 3.330236 4.887681 4.255356 2.134241 34 H 4.165465 4.768258 5.749172 0.974504 3.209116 35 H 2.834438 2.249364 6.202211 3.358453 4.122658 36 H 2.452820 7.156035 10.634404 6.078501 6.864805 37 H 4.417729 8.637031 11.407134 6.614170 7.305235 38 H 6.771094 10.732143 12.757546 8.027768 8.818438 39 H 7.120631 9.729125 9.893852 5.846423 7.486100 40 H 4.918532 7.346153 8.078427 3.670625 5.633600 41 H 6.582486 4.511687 2.585895 2.263281 3.717630 42 H 8.834325 4.505982 2.589182 5.989969 6.016197 43 H 7.291867 2.556638 4.508652 5.761188 5.359202 44 H 4.094665 2.295683 6.138705 3.359561 2.079120 45 H 3.531265 3.836661 6.740425 2.705845 2.048157 46 H 4.207428 4.672453 5.544596 2.582480 5.136196 47 H 3.481129 4.401190 6.593682 3.918620 5.940824 48 H 4.619278 3.528191 4.881576 3.307354 5.218797 6 7 8 9 10 6 N 0.000000 7 N 2.258980 0.000000 8 N 4.480489 6.441975 0.000000 9 N 9.224616 11.339947 7.628576 0.000000 10 C 1.319566 1.359512 5.768368 10.033205 0.000000 11 C 2.201649 1.320677 5.661102 11.375107 2.088874 12 C 2.435535 3.602604 3.348218 10.005525 3.474996 13 C 3.281334 4.363595 2.969777 10.016386 4.256151 14 C 4.615377 5.856766 2.477441 10.048888 5.712132 15 C 5.708749 6.853082 3.164440 10.350772 6.722565 16 C 4.747940 6.427260 1.301709 8.885663 6.007066 17 C 6.097755 8.073966 2.308075 7.753213 7.414851 18 C 5.302772 7.402022 1.381215 6.860039 6.610626 19 C 8.298242 10.465056 6.488033 1.157928 9.188644 20 C 5.691630 7.916939 2.466481 5.385885 6.925940 21 C 6.609032 8.853559 3.731777 4.830893 7.807790 22 C 7.330627 9.584870 4.877064 3.508256 8.428302 23 C 7.241366 9.463761 5.082466 2.596092 8.246645 24 C 6.413927 8.592571 4.250740 3.508547 7.414263 25 C 5.583141 7.776642 2.869323 4.832097 6.709270 26 C 3.968022 4.256245 4.434175 11.372024 4.565707 27 C 4.310787 4.309643 5.216601 11.584941 4.639544 28 C 5.374697 4.839087 6.565066 12.913632 5.453160 29 C 6.067122 5.297841 7.223614 13.977400 6.132100 30 C 5.829038 5.250578 6.683869 13.809303 6.075716 31 C 4.846780 4.747573 5.348164 12.568928 5.340425 32 H 2.099628 2.152039 6.401121 9.770242 1.080738 33 H 3.229956 2.150800 6.133855 12.303221 3.150019 34 H 3.214940 4.976163 1.978423 8.181297 4.337819 35 H 5.108559 6.101352 3.321219 10.943635 6.142852 36 H 6.974093 8.972870 3.350902 7.706307 8.280207 37 H 6.979300 9.173164 4.068961 5.637106 8.202683 38 H 8.164818 10.402344 5.836389 3.487609 9.234788 39 H 6.665554 8.738991 4.893295 3.488195 7.545102 40 H 5.160090 7.246492 2.520742 5.647888 6.256695 41 H 4.110389 4.391736 4.985092 10.808743 4.448983 42 H 7.003623 6.004541 8.298706 14.987681 6.939926 43 H 6.625819 5.928421 7.431464 14.701746 6.849040 44 H 3.264250 3.971084 4.035034 10.905933 4.128826 45 H 2.521537 4.196622 2.733674 9.136847 3.756202 46 H 5.583382 6.871575 2.968383 9.613013 6.584736 47 H 6.623838 7.853602 3.464560 10.531385 7.699826 48 H 6.029623 6.830786 4.169437 11.308810 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339693 1.550138 0.000000 14 C 4.754985 2.547375 1.559964 0.000000 15 C 5.827256 3.914047 2.551046 1.534591 0.000000 16 C 5.435064 2.956852 2.518789 1.506664 2.483362 17 C 7.216257 4.762532 4.810605 3.914175 4.677935 18 C 6.680954 4.355699 4.268597 3.669741 4.344292 19 C 10.414890 8.933312 8.936892 8.922524 9.254874 20 C 7.408307 5.334119 5.287144 4.936553 5.475457 21 C 8.397379 6.367019 6.524158 6.143343 6.765249 22 C 9.284328 7.446917 7.594027 7.342817 7.879585 23 C 9.285555 7.636726 7.628375 7.536949 7.918371 24 C 8.402953 6.804566 6.607833 6.599985 6.859413 25 C 7.418475 5.607429 5.350851 5.237075 5.548768 26 C 3.205112 2.506572 1.523981 2.531171 3.006485 27 C 3.592936 3.568787 2.536968 3.623757 3.675412 28 C 4.221233 4.698805 3.806977 4.768885 4.683796 29 C 4.521288 5.054433 4.348114 5.121325 5.137412 30 C 4.214077 4.367923 3.843129 4.414488 4.679858 31 C 3.558420 3.090521 2.553829 3.112255 3.643510 32 H 3.132475 4.460900 5.181555 6.618772 7.568369 33 H 1.081515 2.856846 3.537774 4.810466 5.840028 34 H 4.349062 2.645339 1.931024 2.509584 3.071819 35 H 4.876843 2.762383 2.165312 1.092980 2.159899 36 H 8.138740 5.719086 5.868559 4.950109 5.679116 37 H 8.632681 6.514198 6.807139 6.304167 7.042539 38 H 10.123188 8.306584 8.554110 8.274248 8.860671 39 H 8.657960 7.269103 6.957032 7.080246 7.202081 40 H 6.865209 5.127032 4.638977 4.612766 4.771602 41 H 3.906419 3.820734 2.739675 3.875075 3.819054 42 H 5.344929 6.099453 5.431050 6.173114 6.106492 43 H 4.867159 5.044435 4.688196 5.085133 5.397050 44 H 2.736024 1.091207 2.188966 2.810531 4.234356 45 H 3.312023 1.091441 2.178587 2.765485 4.189009 46 H 6.001451 4.198236 2.769891 2.164882 1.091995 47 H 6.785696 4.710393 3.502150 2.169637 1.092015 48 H 5.788076 4.239786 2.812112 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608793 5.702116 0.000000 20 C 3.595724 2.535414 1.474245 4.227957 0.000000 21 C 4.715930 3.024272 2.501931 3.721212 1.401048 22 C 5.973088 4.402286 3.774170 2.455046 2.421081 23 C 6.315440 5.195705 4.263963 1.438163 2.789793 24 C 5.539921 4.939361 3.765107 2.454998 2.421155 25 C 4.155712 3.758876 2.487238 3.722134 1.400449 26 C 3.861016 6.236311 5.758788 10.319580 6.777485 27 C 4.886737 7.252569 6.585412 10.596398 7.417764 28 C 6.136787 8.537784 7.935461 11.943678 8.799120 29 C 6.574810 8.974328 8.560611 12.967928 9.573781 30 C 5.854492 8.179343 7.946957 12.750301 9.092484 31 C 4.506590 6.813976 6.585662 11.490543 7.752109 32 H 6.802846 8.040621 7.145083 9.018967 7.253748 33 H 5.688096 7.593620 7.199286 11.311571 8.078163 34 H 2.489307 4.244957 3.229116 7.127225 3.829821 35 H 2.120823 4.259109 4.328722 9.803629 5.703625 36 H 3.488731 1.079879 2.209933 6.601516 2.936601 37 H 4.818108 2.734904 2.724665 4.588569 2.160818 38 H 6.861870 5.068425 4.649416 2.673559 3.405615 39 H 6.185303 5.879610 4.636445 2.673580 3.405812 40 H 3.776291 4.027396 2.685772 4.597580 2.150696 41 H 4.924931 7.180512 6.337259 9.863889 6.984228 42 H 7.639947 10.041072 9.638723 13.993010 10.647195 43 H 6.488296 8.720030 8.631034 13.624683 9.850635 44 H 3.342943 5.069660 4.941441 9.816884 6.063092 45 H 2.571667 3.923313 3.505828 8.053108 4.429527 46 H 2.756882 4.791196 4.174086 8.553838 5.068574 47 H 2.695088 4.494769 4.395851 9.426891 5.581215 48 H 3.437679 5.711762 5.399162 10.229266 6.520972 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791602 2.429137 1.399064 0.000000 25 C 2.417267 2.791968 2.407344 1.386971 0.000000 26 C 8.038223 9.086622 9.048512 7.955395 6.740439 27 C 8.739078 9.657141 9.422639 8.215993 7.123621 28 C 10.120988 11.043029 10.790862 9.565871 8.493974 29 C 10.854788 11.875905 11.752471 10.585781 9.433748 30 C 10.305441 11.423946 11.461807 10.391266 9.153591 31 C 8.942485 10.082141 10.175670 9.154087 7.887114 32 H 8.053715 8.509262 8.218820 7.431288 6.914350 33 H 9.089940 10.064590 10.129415 9.234938 8.168320 34 H 5.155037 6.041596 5.872905 4.756748 3.573837 35 H 6.798203 8.069748 8.394608 7.545763 6.169697 36 H 2.924860 4.245397 5.261182 5.279986 4.283665 37 H 1.084665 2.135835 3.386940 3.876057 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875715 3.409778 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326785 9.130181 8.762008 7.500289 6.509173 42 H 11.934088 12.945606 12.796052 11.609990 10.478184 43 H 11.013420 12.183981 12.307544 11.286132 10.016437 44 H 7.009648 8.170438 8.489861 7.733016 6.498155 45 H 5.364802 6.456151 6.741711 6.029298 4.846804 46 H 6.425379 7.411039 7.280315 6.125229 4.893837 47 H 6.780592 7.934242 8.075906 7.110713 5.798461 48 H 7.825671 8.926506 8.915900 7.805319 6.523496 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718954 2.393299 1.384759 32 H 5.533410 5.463444 6.245013 7.015340 7.070322 33 H 3.044863 3.539202 3.907228 3.884187 3.429537 34 H 3.199744 3.616811 5.002703 5.884059 5.638977 35 H 2.742978 4.022198 4.969737 5.021721 4.065978 36 H 7.287363 8.326557 9.605328 10.008492 9.167033 37 H 8.326549 9.166200 10.530168 11.147879 10.474813 38 H 10.060543 10.676073 12.062195 12.863678 12.365108 39 H 8.192022 8.270392 9.572139 10.686475 10.632242 40 H 5.930980 6.198358 7.549178 8.540888 8.353808 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907484 3.405920 2.145284 1.083292 2.165903 43 H 3.410215 3.874690 3.380777 2.166445 1.083593 44 H 2.746513 3.990519 4.917614 4.969259 4.035053 45 H 3.457249 4.471184 5.688342 6.113788 5.417556 46 H 3.347472 3.694242 4.800347 5.516643 5.290008 47 H 4.007617 4.731013 5.656734 5.990196 5.435508 48 H 2.667855 3.178197 3.938752 4.281074 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376321 0.000000 33 H 2.971969 4.165201 0.000000 34 H 4.434404 4.966580 4.925384 0.000000 35 H 2.796660 7.125227 4.720278 3.515151 0.000000 36 H 7.805759 8.861777 8.518044 5.285643 5.201921 37 H 9.093290 8.518618 9.254953 5.684046 6.805457 38 H 11.009694 9.277760 10.904853 7.065627 8.938844 39 H 9.467726 7.466743 9.520908 5.037345 8.088524 40 H 7.143620 6.520315 7.581460 2.783128 5.628331 41 H 3.371841 5.124885 4.128220 3.185747 4.516331 42 H 3.388286 7.773735 4.646202 6.937072 6.028481 43 H 2.134549 7.863581 3.942372 6.556769 4.534114 44 H 2.799714 5.165078 2.694318 3.631152 2.580013 45 H 4.099140 4.604473 3.798628 2.526103 3.094592 46 H 4.288504 7.319835 6.177233 2.624039 3.062932 47 H 4.442069 8.545891 6.759339 3.893949 2.514801 48 H 3.111715 7.776598 5.647118 3.725474 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304716 0.000000 38 H 4.709144 2.464189 0.000000 39 H 6.294398 4.960136 4.302290 0.000000 40 H 4.753678 4.298188 4.959725 2.479197 0.000000 41 H 8.257284 8.866584 10.172095 7.449966 5.536391 42 H 11.070704 12.230964 13.937721 11.671678 9.565997 43 H 9.655830 11.097088 13.091926 11.581361 9.260957 44 H 5.955681 7.009082 8.973024 8.261454 6.070496 45 H 4.829035 5.474582 7.277579 6.601084 4.538395 46 H 5.804395 6.861019 8.438257 6.353354 4.009201 47 H 5.388544 6.968906 8.867539 7.527464 5.132977 48 H 6.710722 8.105463 9.918217 8.070820 5.680657 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484839 5.966571 4.506743 0.000000 45 H 4.552391 7.169209 6.066722 1.778068 0.000000 46 H 3.522729 6.479652 6.126802 4.755433 4.377638 47 H 4.895996 6.910681 6.020155 4.915370 4.848566 48 H 3.518282 5.183624 4.622045 4.442282 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722489 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921398864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000013 0.000016 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1310. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3502 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1310. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1399 626. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000314 -0.000002988 -0.000001248 2 9 -0.000000907 -0.000001207 -0.000000261 3 9 0.000001309 0.000002844 0.000000641 4 8 0.000000977 0.000000756 0.000000528 5 7 -0.000002147 0.000001087 0.000000645 6 7 -0.000001785 0.000001311 0.000000867 7 7 -0.000002431 0.000001582 0.000001851 8 7 0.000000171 -0.000000992 -0.000000646 9 7 0.000000839 0.000001478 -0.000000245 10 6 -0.000002434 0.000002780 0.000001797 11 6 -0.000003378 0.000000939 0.000001892 12 6 -0.000001360 -0.000001286 -0.000000134 13 6 -0.000001002 0.000000941 -0.000000149 14 6 0.000001219 -0.000001040 -0.000000463 15 6 0.000001799 -0.000000654 -0.000000424 16 6 0.000000517 -0.000001898 -0.000000492 17 6 -0.000000092 -0.000002844 -0.000001084 18 6 0.000000564 -0.000001259 -0.000000718 19 6 0.000001872 0.000000457 0.000000660 20 6 0.000000797 -0.000001014 -0.000000535 21 6 0.000000319 -0.000001454 -0.000000947 22 6 0.000000496 -0.000000996 -0.000000825 23 6 0.000000728 0.000000260 -0.000000323 24 6 0.000001136 0.000000908 0.000000176 25 6 0.000000876 0.000000214 -0.000000222 26 6 -0.000000028 0.000000350 0.000000051 27 6 0.000000912 0.000001235 0.000000348 28 6 -0.000000354 0.000001993 0.000001237 29 6 0.000000576 0.000001285 0.000000019 30 6 -0.000000269 -0.000000033 0.000000287 31 6 -0.000000758 -0.000000144 0.000000137 32 1 -0.000002713 0.000002968 0.000001938 33 1 -0.000002447 0.000000933 0.000000843 34 1 0.000000485 0.000000390 0.000000069 35 1 -0.000000021 -0.000001684 -0.000000769 36 1 0.000000086 -0.000003282 -0.000001371 37 1 -0.000000368 -0.000002222 -0.000000846 38 1 0.000000078 -0.000001333 -0.000000512 39 1 0.000001858 0.000001617 0.000000170 40 1 0.000001551 0.000000668 -0.000000271 41 1 0.000000786 0.000002127 0.000000531 42 1 0.000000041 0.000001474 0.000000706 43 1 -0.000000884 -0.000000470 0.000000030 44 1 -0.000001991 -0.000000723 -0.000000231 45 1 -0.000001369 -0.000000492 0.000000294 46 1 0.000002242 -0.000000111 -0.000000814 47 1 0.000002196 -0.000001765 -0.000001303 48 1 0.000001995 -0.000000705 -0.000000884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003378 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000846 RMS 0.000000168 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 20 DE= -7.64D-11 DEPred=-9.52D-11 R= 8.03D-01 Trust test= 8.03D-01 RLast= 1.24D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00241 0.00285 0.00359 0.00740 Eigenvalues --- 0.00941 0.01037 0.01213 0.01342 0.01639 Eigenvalues --- 0.01759 0.01805 0.01868 0.02085 0.02101 Eigenvalues --- 0.02150 0.02156 0.02186 0.02194 0.02201 Eigenvalues --- 0.02208 0.02211 0.02218 0.02227 0.02233 Eigenvalues --- 0.02243 0.02263 0.02267 0.02279 0.02400 Eigenvalues --- 0.02423 0.02492 0.02715 0.03514 0.04450 Eigenvalues --- 0.04826 0.04944 0.05109 0.05437 0.05590 Eigenvalues --- 0.05662 0.05955 0.06515 0.06821 0.07091 Eigenvalues --- 0.07676 0.08480 0.08632 0.09455 0.12770 Eigenvalues --- 0.15296 0.15639 0.15796 0.15971 0.15996 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16009 Eigenvalues --- 0.16026 0.16075 0.16224 0.16952 0.17615 Eigenvalues --- 0.18858 0.20024 0.20663 0.22007 0.22290 Eigenvalues --- 0.22587 0.22920 0.23413 0.23518 0.24088 Eigenvalues --- 0.24384 0.24628 0.24814 0.24845 0.24990 Eigenvalues --- 0.25023 0.25231 0.25683 0.25937 0.26613 Eigenvalues --- 0.28455 0.29300 0.29834 0.30551 0.31033 Eigenvalues --- 0.33053 0.33623 0.34376 0.34588 0.34614 Eigenvalues --- 0.34668 0.34791 0.34988 0.35266 0.35398 Eigenvalues --- 0.35495 0.35498 0.35546 0.35588 0.35609 Eigenvalues --- 0.35628 0.35803 0.36074 0.36248 0.36989 Eigenvalues --- 0.39402 0.39857 0.40399 0.42009 0.42539 Eigenvalues --- 0.43006 0.43619 0.45806 0.46075 0.46538 Eigenvalues --- 0.46910 0.47056 0.47333 0.47524 0.47653 Eigenvalues --- 0.48089 0.49169 0.49899 0.50953 0.52656 Eigenvalues --- 0.53160 0.53788 0.54268 0.56116 0.60210 Eigenvalues --- 0.65276 0.69301 1.30597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.91747068D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62039 0.37961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 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0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.232257D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947568 6.664984 2 9 0 -2.011443 10.803145 2.889701 3 9 0 2.350537 9.529345 -0.057310 4 8 0 1.107031 8.410706 4.442325 5 7 0 1.134115 11.170794 5.057475 6 7 0 2.182732 10.901557 5.860808 7 7 0 2.701572 12.555803 4.412614 8 7 0 -0.483072 7.355943 6.490679 9 7 0 3.712687 4.224843 12.039280 10 6 0 3.095431 11.756228 5.439176 11 6 0 1.462047 12.153120 4.199044 12 6 0 -0.086772 10.392983 5.137941 13 6 0 -0.044985 9.172831 4.182741 14 6 0 -1.330242 8.307982 4.366146 15 6 0 -1.303573 7.079396 3.446997 16 6 0 -1.463258 7.860873 5.798778 17 6 0 -2.194683 7.256011 8.035868 18 6 0 -0.875996 7.013160 7.769688 19 6 0 2.938072 4.698160 11.320434 20 6 0 0.107473 6.424419 8.696817 21 6 0 -0.142966 6.372013 10.074304 22 6 0 0.779626 5.803784 10.938392 23 6 0 1.975758 5.285670 10.427630 24 6 0 2.242369 5.340117 9.055284 25 6 0 1.310142 5.907435 8.199251 26 6 0 0.061128 9.664455 2.744143 27 6 0 1.175350 9.353125 1.965877 28 6 0 1.265923 9.842408 0.671864 29 6 0 0.286742 10.640921 0.103432 30 6 0 -0.829757 10.957553 0.870863 31 6 0 -0.920163 10.467480 2.162844 32 1 0 4.075881 11.809043 5.890754 33 1 0 0.774318 12.537255 3.458001 34 1 0 0.973665 7.975178 5.303828 35 1 0 -2.195491 8.928274 4.118783 36 1 0 -2.751193 7.051534 8.938434 37 1 0 -1.057034 6.792606 10.479370 38 1 0 0.584438 5.766347 12.004030 39 1 0 3.171331 4.937312 8.667809 40 1 0 1.505759 5.947096 7.133982 41 1 0 1.965647 8.736309 2.373699 42 1 0 0.400120 11.002519 -0.911415 43 1 0 -1.629019 11.578361 0.483627 44 1 0 -0.935066 11.038176 4.903722 45 1 0 -0.171298 10.052973 6.171620 46 1 0 -0.415653 6.478950 3.655598 47 1 0 -2.191446 6.465225 3.611228 48 1 0 -1.283108 7.386024 2.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828313 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660487 4.226025 4.800455 0.000000 5 N 5.455263 3.837831 5.507727 2.827937 0.000000 6 N 5.987625 5.140843 6.077437 3.061628 1.348120 7 N 7.641777 5.253912 5.409519 4.441314 2.188839 8 N 2.555507 5.214035 7.458496 2.799411 4.384342 9 N 9.343822 12.639404 13.278580 9.056745 10.180416 10 C 7.260406 5.786912 5.977058 4.017458 2.082111 11 C 6.583986 3.949930 5.078401 3.767079 1.345143 12 C 4.072443 2.987838 5.803187 2.416293 1.449838 13 C 4.022165 2.863011 4.882997 1.405475 2.479373 14 C 2.842634 2.978214 5.882756 2.440626 3.840141 15 C 3.723302 3.831184 5.624494 2.928152 5.027474 16 C 1.734116 4.173751 7.184887 2.957814 4.272172 17 C 1.716956 6.252901 9.556495 5.014797 5.939465 18 C 2.539531 6.282316 8.831964 4.117873 5.355611 19 C 8.188707 11.525876 12.374918 8.027708 9.185527 20 C 3.984514 7.575332 9.555451 4.800537 6.068515 21 C 4.696661 8.645499 10.901187 6.118655 7.058881 22 C 6.071683 9.877505 11.715503 7.007291 7.969669 23 C 6.755359 10.156804 11.317385 6.807673 8.011342 24 C 6.293533 9.271138 10.029990 5.656580 7.155941 25 C 4.977565 7.949354 9.075872 4.519083 6.132266 26 C 5.240826 2.369252 3.620467 2.355764 2.961734 27 C 6.417431 3.621003 2.346359 2.650588 3.586586 28 C 7.575750 4.072216 1.343909 4.036260 4.584274 29 C 7.801870 3.615422 2.349614 4.946992 5.053846 30 C 6.868968 2.344341 3.607707 4.795093 4.629254 31 C 5.549103 1.353472 4.062838 3.679113 3.618508 32 H 8.065776 6.861025 6.599492 4.739273 3.123412 33 H 6.731847 3.330250 4.887678 4.255349 2.134242 34 H 4.165467 4.768257 5.749174 0.974504 3.209110 35 H 2.834439 2.249368 6.202210 3.358453 4.122659 36 H 2.452821 7.156045 10.634406 6.078506 6.864820 37 H 4.417727 8.637036 11.407142 6.614177 7.305245 38 H 6.771093 10.732145 12.757554 8.027772 8.818436 39 H 7.120631 9.729115 9.893844 5.846410 7.486057 40 H 4.918532 7.346145 8.078418 3.670610 5.633561 41 H 6.582487 4.511687 2.585894 2.263283 3.717636 42 H 8.834329 4.505982 2.589182 5.989971 6.016205 43 H 7.291874 2.556638 4.508652 5.761188 5.359208 44 H 4.094698 2.295671 6.138696 3.359560 2.079119 45 H 3.531278 3.836650 6.740430 2.705850 2.048157 46 H 4.207422 4.672452 5.544583 2.582476 5.136189 47 H 3.481108 4.401199 6.593679 3.918618 5.940822 48 H 4.619265 3.528193 4.881576 3.307361 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480472 6.441960 0.000000 9 N 9.224576 11.339898 7.628575 0.000000 10 C 1.319566 1.359512 5.768349 10.033153 0.000000 11 C 2.201649 1.320677 5.661094 11.375073 2.088874 12 C 2.435536 3.602603 3.348218 10.005515 3.474996 13 C 3.281330 4.363590 2.969778 10.016382 4.256146 14 C 4.615369 5.856762 2.477442 10.048889 5.712125 15 C 5.708740 6.853075 3.164442 10.350781 6.722556 16 C 4.747931 6.427257 1.301709 8.885662 6.007059 17 C 6.097759 8.073975 2.308075 7.753213 7.414855 18 C 5.302761 7.402015 1.381215 6.860040 6.610614 19 C 8.298205 10.465011 6.488033 1.157928 9.188596 20 C 5.691609 7.916919 2.466481 5.385885 6.925916 21 C 6.609023 8.853552 3.731777 4.830894 7.807778 22 C 7.330611 9.584853 4.877064 3.508256 8.428281 23 C 7.241332 9.463723 5.082466 2.596092 8.246603 24 C 6.413880 8.592518 4.250739 3.508548 7.414205 25 C 5.583098 7.776599 2.869322 4.832097 6.709221 26 C 3.968026 4.256247 4.434175 11.372021 4.565711 27 C 4.310794 4.309643 5.216601 11.584939 4.639550 28 C 5.374706 4.839092 6.565066 12.913631 5.453170 29 C 6.067132 5.297851 7.223616 13.977398 6.132113 30 C 5.829046 5.250589 6.683870 13.809299 6.075727 31 C 4.846784 4.747581 5.348165 12.568923 5.340432 32 H 2.099628 2.152039 6.401098 9.770178 1.080738 33 H 3.229956 2.150800 6.133853 12.303193 3.150019 34 H 3.214928 4.976147 1.978421 8.181295 4.337804 35 H 5.108555 6.101355 3.321219 10.943634 6.142851 36 H 6.974100 8.972885 3.350902 7.706308 8.280215 37 H 6.979304 9.173172 4.068961 5.637107 8.202687 38 H 8.164809 10.402334 5.836389 3.487609 9.234775 39 H 6.665493 8.738921 4.893294 3.488195 7.545027 40 H 5.160034 7.246434 2.520741 5.647888 6.256631 41 H 4.110395 4.391730 4.985093 10.808744 4.448985 42 H 7.003635 6.004553 8.298707 14.987679 6.939941 43 H 6.625827 5.928436 7.431465 14.701741 6.849053 44 H 3.264252 3.971085 4.035043 10.905930 4.128827 45 H 2.521539 4.196623 2.733674 9.136842 3.756204 46 H 5.583368 6.871558 2.968390 9.613028 6.584718 47 H 6.623827 7.853597 3.464557 10.531390 7.699816 48 H 6.029623 6.830786 4.169441 11.308822 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339691 1.550137 0.000000 14 C 4.754985 2.547374 1.559964 0.000000 15 C 5.827255 3.914046 2.551045 1.534591 0.000000 16 C 5.435066 2.956857 2.518791 1.506664 2.483360 17 C 7.216271 4.762548 4.810612 3.914175 4.677927 18 C 6.680953 4.355706 4.268600 3.669742 4.344291 19 C 10.414859 8.933304 8.936889 8.922525 9.254882 20 C 7.408296 5.334120 5.287145 4.936553 5.475459 21 C 8.397377 6.367027 6.524162 6.143343 6.765249 22 C 9.284319 7.446920 7.594029 7.342818 7.879587 23 C 9.285529 7.636720 7.628373 7.536949 7.918377 24 C 8.402915 6.804552 6.607826 6.599984 6.859422 25 C 7.418444 5.607417 5.350844 5.237075 5.548776 26 C 3.205116 2.506571 1.523981 2.531170 3.006483 27 C 3.592938 3.568788 2.536969 3.623756 3.675407 28 C 4.221238 4.698804 3.806976 4.768884 4.683792 29 C 4.521297 5.054431 4.348114 5.121326 5.137412 30 C 4.214087 4.367919 3.843128 4.414489 4.679858 31 C 3.558429 3.090517 2.553828 3.112256 3.643511 32 H 3.132475 4.460900 5.181550 6.618763 7.568357 33 H 1.081515 2.856847 3.537775 4.810473 5.840032 34 H 4.349053 2.645340 1.931025 2.509581 3.071817 35 H 4.876849 2.762382 2.165312 1.092980 2.159899 36 H 8.138758 5.719105 5.868567 4.950109 5.679107 37 H 8.632692 6.514214 6.807147 6.304167 7.042535 38 H 10.123185 8.306592 8.554115 8.274249 8.860671 39 H 8.657909 7.269081 6.957021 7.080246 7.202094 40 H 6.865166 5.127011 4.638965 4.612765 4.771614 41 H 3.906417 3.820737 2.739676 3.875073 3.819048 42 H 5.344938 6.099452 5.431050 6.173114 6.106491 43 H 4.867171 5.044431 4.688195 5.085134 5.397051 44 H 2.736023 1.091208 2.188965 2.810535 4.234357 45 H 3.312022 1.091441 2.178588 2.765480 4.189006 46 H 6.001441 4.198233 2.769886 2.164881 1.091995 47 H 6.785697 4.710391 3.502150 2.169638 1.092015 48 H 5.788080 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474245 4.227957 0.000000 21 C 4.715930 3.024271 2.501930 3.721212 1.401048 22 C 5.973087 4.402286 3.774170 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939362 3.765107 2.454999 2.421154 25 C 4.155712 3.758876 2.487238 3.722135 1.400448 26 C 3.861018 6.236316 5.758791 10.319577 6.777486 27 C 4.886737 7.252572 6.585414 10.596397 7.417765 28 C 6.136787 8.537786 7.935463 11.943677 8.799121 29 C 6.574811 8.974332 8.560613 12.967926 9.573782 30 C 5.854494 8.179348 7.946960 12.750297 9.092484 31 C 4.506592 6.813982 6.585665 11.490540 7.752109 32 H 6.802835 8.040621 7.145066 9.018908 7.253718 33 H 5.688104 7.593640 7.199292 11.311547 8.078158 34 H 2.489305 4.244959 3.229117 7.127222 3.829820 35 H 2.120824 4.259110 4.328722 9.803628 5.703625 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818107 2.734903 2.724664 4.588569 2.160818 38 H 6.861870 5.068425 4.649416 2.673559 3.405615 39 H 6.185302 5.879611 4.636445 2.673580 3.405811 40 H 3.776291 4.027397 2.685772 4.597581 2.150696 41 H 4.924931 7.180514 6.337261 9.863890 6.984230 42 H 7.639949 10.041076 9.638725 13.993009 10.647196 43 H 6.488299 8.720036 8.631036 13.624679 9.850635 44 H 3.342958 5.069689 4.941458 9.816883 6.063103 45 H 2.571668 3.923328 3.505836 8.053105 4.429531 46 H 2.756884 4.791194 4.174090 8.553852 5.068582 47 H 2.695082 4.494751 4.395842 9.426894 5.581211 48 H 3.437677 5.711755 5.399162 10.229277 6.520976 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038227 9.086624 9.048511 7.955389 6.740433 27 C 8.739083 9.657145 9.422638 8.215988 7.123616 28 C 10.120992 11.043032 10.790862 9.565867 8.493970 29 C 10.854792 11.875908 11.752471 10.585777 9.433744 30 C 10.305444 11.423948 11.461805 10.391261 9.153586 31 C 8.942488 10.082142 10.175668 9.154081 7.887109 32 H 8.053698 8.509234 8.218768 7.431219 6.914292 33 H 9.089944 10.064586 10.129396 9.234909 8.168296 34 H 5.155041 6.041599 5.872903 4.756741 3.573829 35 H 6.798202 8.069747 8.394607 7.545761 6.169696 36 H 2.924858 4.245397 5.261183 5.279987 4.283666 37 H 1.084665 2.135835 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326791 9.130187 8.762010 7.500285 6.509168 42 H 11.934092 12.945609 12.796052 11.609986 10.478180 43 H 11.013423 12.183982 12.307541 11.286126 10.016432 44 H 7.009666 8.170451 8.489863 7.733009 6.498151 45 H 5.364812 6.456158 6.741710 6.029288 4.846796 46 H 6.425385 7.411047 7.280328 6.125245 4.893851 47 H 6.780583 7.934236 8.075907 7.110719 5.798466 48 H 7.825672 8.926510 8.915909 7.805331 6.523506 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533413 5.463449 6.245024 7.015353 7.070334 33 H 3.044867 3.539201 3.907228 3.884192 3.429548 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022198 4.969736 5.021722 4.065980 36 H 7.287369 8.326561 9.605330 10.008497 9.167039 37 H 8.326557 9.166208 10.530176 11.147886 10.474820 38 H 10.060548 10.676080 12.062201 12.863683 12.365112 39 H 8.192012 8.270383 9.572130 10.686466 10.632233 40 H 5.930970 6.198347 7.549168 8.540880 8.353800 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917604 4.969246 4.035039 45 H 3.457249 4.471188 5.688344 6.113787 5.417551 46 H 3.347464 3.694229 4.800335 5.516634 5.290002 47 H 4.007618 4.731011 5.656733 5.990200 5.435514 48 H 2.667857 3.178198 3.938752 4.281076 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376328 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434404 4.966562 4.925379 0.000000 35 H 2.796662 7.125224 4.720291 3.515149 0.000000 36 H 7.805766 8.861782 8.518069 5.285646 5.201922 37 H 9.093297 8.518618 9.254970 5.684053 6.805456 38 H 11.009697 9.277741 10.904855 7.065631 8.938843 39 H 9.467716 7.466654 9.520866 5.037334 8.088522 40 H 7.143611 6.520242 7.581427 2.783111 5.628330 41 H 3.371842 5.124886 4.128216 3.185750 4.516330 42 H 3.388286 7.773751 4.646206 6.937074 6.028481 43 H 2.134549 7.863594 3.942386 6.556769 4.534116 44 H 2.799701 5.165080 2.694316 3.631156 2.580017 45 H 4.099134 4.604476 3.798628 2.526110 3.094583 46 H 4.288499 7.319814 6.177227 2.624036 3.062932 47 H 4.442075 8.545877 6.759348 3.893942 2.514804 48 H 3.111718 7.776595 5.647126 3.725477 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709143 2.464189 0.000000 39 H 6.294399 4.960136 4.302289 0.000000 40 H 4.753679 4.298188 4.959725 2.479197 0.000000 41 H 8.257287 8.866594 10.172103 7.449957 5.536379 42 H 11.070709 12.230971 13.937726 11.671670 9.565989 43 H 9.655837 11.097094 13.091928 11.581352 9.260950 44 H 5.955714 7.009108 8.973040 8.261439 6.070484 45 H 4.829053 5.474599 7.277589 6.601069 4.538379 46 H 5.804391 6.861021 8.438264 6.353373 4.009220 47 H 5.388525 6.968891 8.867530 7.527477 5.132989 48 H 6.710712 8.105460 9.918220 8.070836 5.680671 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506729 0.000000 45 H 4.552399 7.169208 6.066714 1.778070 0.000000 46 H 3.522715 6.479643 6.126798 4.755433 4.377638 47 H 4.895991 6.910685 6.020164 4.915375 4.848560 48 H 3.518282 5.183626 4.622047 4.442281 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923877538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000006 -0.000007 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3084 759. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 -0.000002857 -0.000001181 2 9 -0.000001009 -0.000001278 -0.000000394 3 9 0.000001100 0.000002892 0.000000819 4 8 0.000000580 0.000000793 0.000000270 5 7 -0.000001811 0.000000858 0.000000665 6 7 -0.000002160 0.000001557 0.000000983 7 7 -0.000002974 0.000002385 0.000001977 8 7 0.000000509 -0.000000929 -0.000000478 9 7 0.000001137 0.000001273 0.000000036 10 6 -0.000002310 0.000002052 0.000001674 11 6 -0.000002929 0.000000841 0.000001316 12 6 -0.000001452 -0.000000486 0.000000288 13 6 -0.000000352 0.000000328 0.000000016 14 6 0.000000755 -0.000001112 -0.000000589 15 6 0.000001753 -0.000000882 -0.000000795 16 6 0.000000419 -0.000001750 -0.000000692 17 6 0.000000158 -0.000002661 -0.000001124 18 6 0.000000460 -0.000001470 -0.000000737 19 6 0.000001314 0.000000760 0.000000153 20 6 0.000000671 -0.000000912 -0.000000626 21 6 0.000000267 -0.000001490 -0.000000692 22 6 0.000000311 -0.000000810 -0.000000607 23 6 0.000000992 0.000000149 -0.000000251 24 6 0.000001231 0.000000772 -0.000000017 25 6 0.000001148 0.000000207 -0.000000225 26 6 0.000000112 0.000000409 0.000000030 27 6 0.000000558 0.000001404 0.000000516 28 6 0.000000351 0.000001814 0.000000860 29 6 0.000000177 0.000001270 0.000000292 30 6 -0.000000427 0.000000057 0.000000233 31 6 -0.000000546 -0.000000258 0.000000082 32 1 -0.000002723 0.000002996 0.000002007 33 1 -0.000002465 0.000000812 0.000001008 34 1 0.000000539 0.000000570 0.000000068 35 1 0.000000070 -0.000001737 -0.000000699 36 1 0.000000043 -0.000003273 -0.000001362 37 1 -0.000000295 -0.000002239 -0.000000831 38 1 0.000000048 -0.000001286 -0.000000523 39 1 0.000001846 0.000001547 0.000000118 40 1 0.000001550 0.000000559 -0.000000214 41 1 0.000000834 0.000002064 0.000000590 42 1 0.000000105 0.000001498 0.000000606 43 1 -0.000000851 -0.000000459 0.000000023 44 1 -0.000001850 -0.000000919 0.000000101 45 1 -0.000001445 -0.000000545 0.000000223 46 1 0.000002244 -0.000000162 -0.000000738 47 1 0.000002265 -0.000001680 -0.000001341 48 1 0.000001967 -0.000000673 -0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000077 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= 3.64D-11 DEPred=-3.23D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 6.01D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00131 0.00266 0.00335 0.00441 0.00740 Eigenvalues --- 0.00947 0.01010 0.01191 0.01281 0.01629 Eigenvalues --- 0.01752 0.01802 0.01869 0.02093 0.02099 Eigenvalues --- 0.02150 0.02157 0.02186 0.02189 0.02198 Eigenvalues --- 0.02205 0.02211 0.02219 0.02223 0.02233 Eigenvalues --- 0.02243 0.02265 0.02267 0.02280 0.02390 Eigenvalues --- 0.02434 0.02491 0.02718 0.03538 0.04439 Eigenvalues --- 0.04813 0.04984 0.05093 0.05519 0.05592 Eigenvalues --- 0.05665 0.05917 0.06793 0.06884 0.07386 Eigenvalues --- 0.07679 0.08530 0.08636 0.09465 0.12797 Eigenvalues --- 0.15498 0.15621 0.15761 0.15972 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16020 0.16029 0.16329 0.17112 0.17543 Eigenvalues --- 0.19004 0.19908 0.20922 0.22010 0.22138 Eigenvalues --- 0.22828 0.22944 0.23111 0.23507 0.23991 Eigenvalues --- 0.24522 0.24618 0.24848 0.24867 0.24994 Eigenvalues --- 0.25022 0.25271 0.25670 0.25974 0.26497 Eigenvalues --- 0.27686 0.29322 0.30096 0.30639 0.31333 Eigenvalues --- 0.33145 0.33929 0.34364 0.34590 0.34617 Eigenvalues --- 0.34693 0.34817 0.34939 0.35381 0.35435 Eigenvalues --- 0.35492 0.35499 0.35545 0.35581 0.35599 Eigenvalues --- 0.35777 0.35794 0.36110 0.36349 0.37082 Eigenvalues --- 0.39139 0.39480 0.39919 0.41984 0.42535 Eigenvalues --- 0.43029 0.43640 0.45804 0.45865 0.46466 Eigenvalues --- 0.46825 0.46954 0.47306 0.47488 0.47667 Eigenvalues --- 0.48045 0.49610 0.50018 0.51202 0.52693 Eigenvalues --- 0.52963 0.53898 0.54157 0.56115 0.60204 Eigenvalues --- 0.65266 0.68962 1.30063 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.14667703D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64025 0.35975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 -0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 -0.00000 -0.00000 0.00000 0.00000 1.91821 A20 1.90421 0.00000 -0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 -0.00000 0.00000 0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 -0.00000 0.00000 -0.00000 2.10945 A44 2.24750 0.00000 -0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 -0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 -0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 -0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 -0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 -0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 -0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08369 0.00000 -0.00000 0.00000 0.00000 2.08369 A65 2.09473 -0.00000 -0.00000 0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 -0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 0.00000 2.12954 A68 2.04666 0.00000 -0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 0.00000 -0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 -0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 -0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 -0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 -0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00717 -0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23712 -0.00000 -0.00000 0.00000 0.00000 1.23712 D6 -0.88267 0.00000 -0.00000 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0.00000 0.00505 D25 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 -0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 -0.00000 -0.00000 -0.00000 -3.12766 D28 0.01258 -0.00000 -0.00000 0.00000 0.00000 0.01258 D29 3.14121 -0.00000 -0.00000 0.00000 0.00000 3.14121 D30 0.94811 -0.00000 0.00000 0.00000 0.00001 0.94811 D31 3.07511 0.00000 0.00000 0.00000 0.00000 3.07511 D32 -1.09246 0.00000 0.00000 0.00000 0.00001 -1.09245 D33 3.06872 0.00000 0.00000 0.00000 0.00000 3.06873 D34 -1.08746 0.00000 0.00000 -0.00000 0.00000 -1.08746 D35 1.02816 0.00000 0.00000 0.00000 0.00001 1.02816 D36 -1.10932 -0.00000 0.00000 0.00000 0.00001 -1.10931 D37 1.01769 -0.00000 0.00000 0.00000 0.00000 1.01769 D38 3.13331 0.00000 0.00000 0.00000 0.00001 3.13331 D39 -1.00989 0.00000 0.00000 0.00000 0.00000 -1.00989 D40 1.11317 0.00000 0.00000 0.00000 0.00000 1.11317 D41 -3.10525 -0.00000 0.00000 0.00000 0.00000 -3.10524 D42 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12553 D43 -1.00247 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-0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.747763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947576 6.664986 2 9 0 -2.011443 10.803143 2.889702 3 9 0 2.350538 9.529352 -0.057310 4 8 0 1.107033 8.410702 4.442322 5 7 0 1.134117 11.170792 5.057470 6 7 0 2.182739 10.901557 5.860797 7 7 0 2.701563 12.555815 4.412611 8 7 0 -0.483072 7.355938 6.490679 9 7 0 3.712682 4.224837 12.039284 10 6 0 3.095431 11.756236 5.439166 11 6 0 1.462039 12.153125 4.199043 12 6 0 -0.086768 10.392978 5.137941 13 6 0 -0.044983 9.172828 4.182739 14 6 0 -1.330240 8.307979 4.366146 15 6 0 -1.303572 7.079392 3.446999 16 6 0 -1.463257 7.860871 5.798778 17 6 0 -2.194682 7.256018 8.035870 18 6 0 -0.875996 7.013161 7.769689 19 6 0 2.938068 4.698155 11.320437 20 6 0 0.107473 6.424418 8.696819 21 6 0 -0.142968 6.372012 10.074305 22 6 0 0.779623 5.803782 10.938393 23 6 0 1.975755 5.285666 10.427632 24 6 0 2.242367 5.340114 9.055286 25 6 0 1.310141 5.907434 8.199253 26 6 0 0.061129 9.664453 2.744142 27 6 0 1.175351 9.353126 1.965875 28 6 0 1.265924 9.842412 0.671864 29 6 0 0.286743 10.640926 0.103432 30 6 0 -0.829757 10.957555 0.870864 31 6 0 -0.920163 10.467480 2.162844 32 1 0 4.075883 11.809054 5.890740 33 1 0 0.774305 12.537259 3.458005 34 1 0 0.973669 7.975173 5.303824 35 1 0 -2.195489 8.928271 4.118783 36 1 0 -2.751191 7.051547 8.938438 37 1 0 -1.057036 6.792605 10.479371 38 1 0 0.584435 5.766344 12.004032 39 1 0 3.171329 4.937310 8.667811 40 1 0 1.505758 5.947096 7.133984 41 1 0 1.965649 8.736310 2.373696 42 1 0 0.400121 11.002526 -0.911413 43 1 0 -1.629019 11.578362 0.483630 44 1 0 -0.935064 11.038169 4.903727 45 1 0 -0.171287 10.052966 6.171620 46 1 0 -0.415654 6.478944 3.655601 47 1 0 -2.191447 6.465223 3.611229 48 1 0 -1.283106 7.386019 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828307 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660488 4.226026 4.800455 0.000000 5 N 5.455259 3.837829 5.507721 2.827939 0.000000 6 N 5.987627 5.140841 6.077425 3.061629 1.348120 7 N 7.641772 5.253906 5.409519 4.441325 2.188839 8 N 2.555507 5.214036 7.458501 2.799415 4.384347 9 N 9.343822 12.639405 13.278588 9.056749 10.180423 10 C 7.260406 5.786909 5.977050 4.017465 2.082111 11 C 6.583978 3.949924 5.078402 3.767087 1.345142 12 C 4.072438 2.987840 5.803184 2.416292 1.449838 13 C 4.022163 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882758 2.440626 3.840142 15 C 3.723304 3.831186 5.624501 2.928152 5.027475 16 C 1.734116 4.173751 7.184889 2.957817 4.272174 17 C 1.716956 6.252897 9.556498 5.014799 5.939464 18 C 2.539531 6.282315 8.831968 4.117876 5.355613 19 C 8.188707 11.525876 12.374926 8.027712 9.185533 20 C 3.984513 7.575331 9.555456 4.800541 6.068519 21 C 4.696660 8.645498 10.901192 6.118659 7.058886 22 C 6.071682 9.877504 11.715509 7.007295 7.969675 23 C 6.755359 10.156805 11.317391 6.807677 8.011348 24 C 6.293533 9.271138 10.029996 5.656583 7.155945 25 C 4.977565 7.949353 9.075878 4.519086 6.132269 26 C 5.240824 2.369252 3.620467 2.355764 2.961731 27 C 6.417431 3.621003 2.346359 2.650588 3.586582 28 C 7.575749 4.072216 1.343909 4.036260 4.584268 29 C 7.801869 3.615422 2.349614 4.946992 5.053839 30 C 6.868965 2.344340 3.607707 4.795094 4.629249 31 C 5.549100 1.353472 4.062838 3.679113 3.618505 32 H 8.065779 6.861022 6.599482 4.739281 3.123412 33 H 6.731836 3.330244 4.887685 4.255357 2.134242 34 H 4.165469 4.768258 5.749174 0.974504 3.209114 35 H 2.834437 2.249368 6.202211 3.358453 4.122659 36 H 2.452820 7.156040 10.634409 6.078508 6.864817 37 H 4.417726 8.637035 11.407147 6.614181 7.305250 38 H 6.771092 10.732144 12.757559 8.027776 8.818442 39 H 7.120631 9.729115 9.893851 5.846412 7.486060 40 H 4.918532 7.346144 8.078424 3.670611 5.633563 41 H 6.582489 4.511687 2.585894 2.263284 3.717633 42 H 8.834328 4.505982 2.589182 5.989971 6.016198 43 H 7.291870 2.556638 4.508652 5.761189 5.359203 44 H 4.094685 2.295675 6.138697 3.359559 2.079119 45 H 3.531277 3.836655 6.740426 2.705847 2.048156 46 H 4.207423 4.672456 5.544594 2.582478 5.136192 47 H 3.481113 4.401199 6.593686 3.918619 5.940823 48 H 4.619268 3.528197 4.881582 3.307358 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480481 6.441970 0.000000 9 N 9.224588 11.339916 7.628575 0.000000 10 C 1.319566 1.359512 5.768360 10.033171 0.000000 11 C 2.201648 1.320678 5.661100 11.375083 2.088874 12 C 2.435536 3.602604 3.348218 10.005514 3.474996 13 C 3.281330 4.363594 2.969780 10.016384 4.256149 14 C 4.615371 5.856765 2.477442 10.048889 5.712129 15 C 5.708742 6.853081 3.164441 10.350780 6.722562 16 C 4.747937 6.427260 1.301709 8.885662 6.007065 17 C 6.097763 8.073975 2.308075 7.753213 7.414859 18 C 5.302769 7.402021 1.381215 6.860040 6.610623 19 C 8.298216 10.465028 6.488033 1.157928 9.188613 20 C 5.691619 7.916929 2.466481 5.385885 6.925928 21 C 6.609035 8.853561 3.731777 4.830894 7.807792 22 C 7.330623 9.584865 4.877064 3.508256 8.428297 23 C 7.241344 9.463737 5.082466 2.596092 8.246620 24 C 6.413889 8.592533 4.250738 3.508548 7.414220 25 C 5.583106 7.776611 2.869321 4.832098 6.709234 26 C 3.968022 4.256249 4.434178 11.372024 4.565709 27 C 4.310787 4.309646 5.216605 11.584945 4.639547 28 C 5.374696 4.839091 6.565070 12.913637 5.453163 29 C 6.067122 5.297846 7.223619 13.977403 6.132104 30 C 5.829039 5.250583 6.683872 13.809302 6.075720 31 C 4.846780 4.747577 5.348167 12.568926 5.340428 32 H 2.099629 2.152039 6.401112 9.770203 1.080738 33 H 3.229956 2.150800 6.133857 12.303202 3.150019 34 H 3.214933 4.976158 1.978426 8.181298 4.337814 35 H 5.108557 6.101354 3.321218 10.943633 6.142852 36 H 6.974104 8.972881 3.350902 7.706308 8.280217 37 H 6.979317 9.173180 4.068961 5.637107 8.202700 38 H 8.164823 10.402346 5.836389 3.487609 9.234791 39 H 6.665500 8.738937 4.893293 3.488195 7.545043 40 H 5.160038 7.246446 2.520739 5.647889 6.256643 41 H 4.110388 4.391737 4.985098 10.808751 4.448985 42 H 7.003624 6.004546 8.298711 14.987685 6.939930 43 H 6.625820 5.928427 7.431467 14.701743 6.849044 44 H 3.264252 3.971083 4.035038 10.905925 4.128826 45 H 2.521538 4.196621 2.733673 9.136836 3.756203 46 H 5.583372 6.871569 2.968388 9.613027 6.584727 47 H 6.623830 7.853602 3.464557 10.531390 7.699822 48 H 6.029622 6.830791 4.169440 11.308820 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754986 2.547373 1.559964 0.000000 15 C 5.827259 3.914045 2.551046 1.534591 0.000000 16 C 5.435067 2.956855 2.518792 1.506664 2.483360 17 C 7.216267 4.762543 4.810612 3.914175 4.677929 18 C 6.680955 4.355703 4.268601 3.669742 4.344291 19 C 10.414869 8.933302 8.936891 8.922525 9.254881 20 C 7.408301 5.334117 5.287146 4.936552 5.475459 21 C 8.397382 6.367025 6.524164 6.143343 6.765248 22 C 9.284325 7.446919 7.594031 7.342817 7.879586 23 C 9.285538 7.636718 7.628374 7.536949 7.918376 24 C 8.402924 6.804549 6.607827 6.599984 6.859421 25 C 7.418451 5.607414 5.350845 5.237074 5.548775 26 C 3.205117 2.506571 1.523981 2.531171 3.006486 27 C 3.592941 3.568787 2.536968 3.623757 3.675412 28 C 4.221238 4.698802 3.806976 4.768886 4.683798 29 C 4.521293 5.054430 4.348114 5.121328 5.137418 30 C 4.214082 4.367920 3.843128 4.414490 4.679863 31 C 3.558425 3.090517 2.553828 3.112257 3.643514 32 H 3.132475 4.460901 5.181553 6.618768 7.568363 33 H 1.081515 2.856847 3.537778 4.810472 5.840036 34 H 4.349061 2.645340 1.931025 2.509581 3.071816 35 H 4.876847 2.762382 2.165312 1.092980 2.159899 36 H 8.138751 5.719099 5.868566 4.950109 5.679109 37 H 8.632695 6.514213 6.807149 6.304167 7.042534 38 H 10.123191 8.306591 8.554117 8.274249 8.860670 39 H 8.657919 7.269078 6.957022 7.080245 7.202093 40 H 6.865172 5.127006 4.638965 4.612764 4.771614 41 H 3.906423 3.820734 2.739676 3.875075 3.819053 42 H 5.344934 6.099451 5.431050 6.173116 6.106497 43 H 4.867165 5.044431 4.688196 5.085136 5.397055 44 H 2.736021 1.091208 2.188964 2.810533 4.234356 45 H 3.312021 1.091441 2.178587 2.765482 4.189007 46 H 6.001449 4.198233 2.769889 2.164881 1.091994 47 H 6.785700 4.710391 3.502151 2.169638 1.092015 48 H 5.788083 4.239786 2.812114 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454999 2.421154 25 C 4.155711 3.758877 2.487237 3.722135 1.400448 26 C 3.861019 6.236316 5.758792 10.319580 6.777488 27 C 4.886739 7.252574 6.585417 10.596402 7.417769 28 C 6.136789 8.537788 7.935465 11.943683 8.799125 29 C 6.574813 8.974333 8.560616 12.967931 9.573785 30 C 5.854495 8.179347 7.946960 12.750300 9.092485 31 C 4.506593 6.813980 6.585665 11.490542 7.752110 32 H 6.802843 8.040629 7.145079 9.018931 7.253735 33 H 5.688103 7.593633 7.199291 11.311555 8.078160 34 H 2.489307 4.244963 3.229121 7.127225 3.829824 35 H 2.120823 4.259109 4.328721 9.803627 5.703624 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818107 2.734901 2.724664 4.588569 2.160818 38 H 6.861869 5.068424 4.649415 2.673559 3.405615 39 H 6.185301 5.879611 4.636445 2.673580 3.405811 40 H 3.776290 4.027398 2.685772 4.597581 2.150696 41 H 4.924934 7.180518 6.337265 9.863897 6.984235 42 H 7.639951 10.041076 9.638727 13.993014 10.647199 43 H 6.488299 8.720033 8.631036 13.624681 9.850635 44 H 3.342952 5.069677 4.941449 9.816878 6.063095 45 H 2.571668 3.923325 3.505832 8.053099 4.429526 46 H 2.756883 4.791194 4.174090 8.553851 5.068580 47 H 2.695082 4.494755 4.395844 9.426895 5.581212 48 H 3.437677 5.711756 5.399162 10.229276 6.520975 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038229 9.086627 9.048513 7.955392 6.740435 27 C 8.739087 9.657149 9.422643 8.215992 7.123620 28 C 10.120995 11.043036 10.790867 9.565872 8.493974 29 C 10.854795 11.875911 11.752475 10.585781 9.433748 30 C 10.305445 11.423949 11.461807 10.391263 9.153588 31 C 8.942488 10.082143 10.175669 9.154082 7.887110 32 H 8.053716 8.509256 8.218790 7.431239 6.914310 33 H 9.089945 10.064590 10.129402 9.234916 8.168301 34 H 5.155045 6.041603 5.872907 4.756743 3.573831 35 H 6.798202 8.069747 8.394607 7.545760 6.169695 36 H 2.924857 4.245396 5.261183 5.279988 4.283667 37 H 1.084665 2.135835 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326796 9.130192 8.762016 7.500291 6.509174 42 H 11.934095 12.945613 12.796056 11.609991 10.478184 43 H 11.013423 12.183982 12.307542 11.286127 10.016433 44 H 7.009659 8.170444 8.489857 7.733003 6.498144 45 H 5.364809 6.456154 6.741704 6.029281 4.846789 46 H 6.425383 7.411045 7.280326 6.125243 4.893850 47 H 6.780583 7.934236 8.075908 7.110720 5.798467 48 H 7.825671 8.926509 8.915907 7.805329 6.523505 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463445 6.245015 7.015343 7.070325 33 H 3.044871 3.539208 3.907233 3.884193 3.429545 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022198 4.969737 5.021723 4.065980 36 H 7.287368 8.326562 9.605331 10.008497 9.167036 37 H 8.326559 9.166211 10.530178 11.147888 10.474820 38 H 10.060550 10.676084 12.062205 12.863686 12.365113 39 H 8.192014 8.270387 9.572136 10.686471 10.632235 40 H 5.930971 6.198351 7.549173 8.540884 8.353802 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917606 4.969250 4.035042 45 H 3.457248 4.471185 5.688341 6.113787 5.417552 46 H 3.347469 3.694238 4.800345 5.516644 5.290009 47 H 4.007620 4.731015 5.656738 5.990205 5.435517 48 H 2.667859 3.178201 3.938758 4.281083 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971978 4.165201 0.000000 34 H 4.434404 4.966573 4.925386 0.000000 35 H 2.796662 7.125226 4.720287 3.515150 0.000000 36 H 7.805763 8.861788 8.518058 5.285649 5.201920 37 H 9.093297 8.518636 9.254969 5.684058 6.805455 38 H 11.009698 9.277763 10.904858 7.065636 8.938842 39 H 9.467718 7.466674 9.520874 5.037334 8.088521 40 H 7.143612 6.520257 7.581432 2.783110 5.628328 41 H 3.371842 5.124884 4.128225 3.185750 4.516331 42 H 3.388286 7.773738 4.646207 6.937074 6.028482 43 H 2.134549 7.863585 3.942380 6.556770 4.534116 44 H 2.799705 5.165080 2.694314 3.631154 2.580015 45 H 4.099136 4.604475 3.798627 2.526107 3.094588 46 H 4.288504 7.319824 6.177235 2.624035 3.062932 47 H 4.442076 8.545884 6.759349 3.893943 2.514803 48 H 3.111722 7.776598 5.647131 3.725474 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304709 0.000000 38 H 4.709141 2.464189 0.000000 39 H 6.294401 4.960135 4.302288 0.000000 40 H 4.753681 4.298187 4.959725 2.479197 0.000000 41 H 8.257290 8.866599 10.172109 7.449963 5.536385 42 H 11.070708 12.230973 13.937729 11.671675 9.565994 43 H 9.655833 11.097093 13.091929 11.581354 9.260951 44 H 5.955700 7.009101 8.973034 8.261433 6.070477 45 H 4.829048 5.474598 7.277587 6.601060 4.538369 46 H 5.804392 6.861019 8.438262 6.353372 4.009219 47 H 5.388529 6.968891 8.867530 7.527478 5.132991 48 H 6.710715 8.105460 9.918218 8.070834 5.680669 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966561 4.506733 0.000000 45 H 4.552395 7.169207 6.066717 1.778070 0.000000 46 H 3.522724 6.479653 6.126804 4.755432 4.377636 47 H 4.895996 6.910690 6.020166 4.915373 4.848562 48 H 3.518284 5.183633 4.622053 4.442282 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722490 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921379221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2236. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2123 325. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 2 cycles NFock= 2 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 -0.000000008 -0.000002995 -0.000001228 2 9 -0.000000978 -0.000001295 -0.000000316 3 9 0.000001029 0.000002859 0.000000867 4 8 0.000000454 0.000000698 0.000000241 5 7 -0.000001762 0.000000880 0.000000677 6 7 -0.000002292 0.000001712 0.000001261 7 7 -0.000002976 0.000002306 0.000001466 8 7 0.000000762 -0.000000782 -0.000000425 9 7 0.000001347 0.000001240 0.000000169 10 6 -0.000002412 0.000001819 0.000001827 11 6 -0.000002908 0.000000985 0.000001312 12 6 -0.000001338 -0.000000191 0.000000330 13 6 -0.000000198 0.000000022 0.000000163 14 6 0.000000649 -0.000001012 -0.000000663 15 6 0.000001763 -0.000000903 -0.000000910 16 6 0.000000342 -0.000001471 -0.000000774 17 6 0.000000228 -0.000002635 -0.000001182 18 6 0.000000368 -0.000001594 -0.000000666 19 6 0.000000915 0.000000888 -0.000000146 20 6 0.000000562 -0.000000891 -0.000000606 21 6 0.000000210 -0.000001501 -0.000000607 22 6 0.000000297 -0.000000827 -0.000000505 23 6 0.000001163 0.000000104 -0.000000119 24 6 0.000001307 0.000000779 -0.000000085 25 6 0.000001324 0.000000147 -0.000000244 26 6 0.000000089 0.000000389 0.000000018 27 6 0.000000399 0.000001459 0.000000603 28 6 0.000000596 0.000001786 0.000000685 29 6 0.000000039 0.000001218 0.000000384 30 6 -0.000000477 0.000000115 0.000000252 31 6 -0.000000432 -0.000000331 0.000000080 32 1 -0.000002727 0.000002970 0.000002014 33 1 -0.000002429 0.000000798 0.000001081 34 1 0.000000491 0.000000650 -0.000000017 35 1 0.000000098 -0.000001760 -0.000000742 36 1 0.000000037 -0.000003324 -0.000001395 37 1 -0.000000269 -0.000002289 -0.000000831 38 1 0.000000017 -0.000001289 -0.000000528 39 1 0.000001865 0.000001577 0.000000105 40 1 0.000001558 0.000000550 -0.000000187 41 1 0.000000837 0.000002034 0.000000593 42 1 0.000000134 0.000001498 0.000000560 43 1 -0.000000835 -0.000000447 0.000000040 44 1 -0.000001838 -0.000000927 0.000000134 45 1 -0.000001577 -0.000000569 0.000000179 46 1 0.000002298 -0.000000186 -0.000000717 47 1 0.000002322 -0.000001623 -0.000001315 48 1 0.000001956 -0.000000639 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000088 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 22 DE= -2.41D-11 DEPred=-6.75D-12 R= 3.57D+00 Trust test= 3.57D+00 RLast= 2.89D-05 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00171 0.00214 0.00323 0.00398 0.00714 Eigenvalues --- 0.00908 0.01060 0.01198 0.01484 0.01633 Eigenvalues --- 0.01760 0.01815 0.01868 0.02084 0.02100 Eigenvalues --- 0.02150 0.02156 0.02186 0.02189 0.02202 Eigenvalues --- 0.02208 0.02213 0.02221 0.02228 0.02236 Eigenvalues --- 0.02248 0.02266 0.02276 0.02280 0.02366 Eigenvalues --- 0.02422 0.02490 0.02765 0.03563 0.04449 Eigenvalues --- 0.04834 0.05037 0.05175 0.05418 0.05575 Eigenvalues --- 0.05663 0.05959 0.06712 0.06893 0.07221 Eigenvalues --- 0.08096 0.08481 0.08677 0.09422 0.12743 Eigenvalues --- 0.15190 0.15449 0.15805 0.15967 0.15979 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16007 Eigenvalues --- 0.16024 0.16030 0.16256 0.17095 0.17619 Eigenvalues --- 0.18575 0.19814 0.21103 0.21996 0.22051 Eigenvalues --- 0.22695 0.22901 0.23086 0.23498 0.23959 Eigenvalues --- 0.24581 0.24656 0.24848 0.24964 0.25001 Eigenvalues --- 0.25048 0.25249 0.25689 0.25946 0.26485 Eigenvalues --- 0.27701 0.29358 0.30032 0.30538 0.31160 Eigenvalues --- 0.33175 0.33803 0.34173 0.34579 0.34609 Eigenvalues --- 0.34695 0.34770 0.34956 0.35387 0.35427 Eigenvalues --- 0.35489 0.35499 0.35545 0.35574 0.35603 Eigenvalues --- 0.35723 0.35823 0.36098 0.36238 0.37125 Eigenvalues --- 0.38857 0.39391 0.39999 0.41992 0.42531 Eigenvalues --- 0.42960 0.43693 0.45800 0.45899 0.46263 Eigenvalues --- 0.46762 0.46956 0.47301 0.47560 0.47698 Eigenvalues --- 0.48052 0.49561 0.49967 0.51341 0.52554 Eigenvalues --- 0.52906 0.53939 0.54132 0.56112 0.60228 Eigenvalues --- 0.65159 0.68375 1.29980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.18477359D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71362912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 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D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.139863D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947527 6.664969 2 9 0 -2.011445 10.803156 2.889712 3 9 0 2.350514 9.529346 -0.057326 4 8 0 1.107019 8.410689 4.442309 5 7 0 1.134143 11.170764 5.057475 6 7 0 2.182739 10.901520 5.860831 7 7 0 2.701629 12.555749 4.412637 8 7 0 -0.483074 7.355954 6.490681 9 7 0 3.712710 4.224908 12.039295 10 6 0 3.095456 11.756178 5.439214 11 6 0 1.462101 12.153082 4.199046 12 6 0 -0.086763 10.392978 5.137933 13 6 0 -0.044992 9.172827 4.182733 14 6 0 -1.330254 8.307987 4.366145 15 6 0 -1.303603 7.079406 3.446990 16 6 0 -1.463264 7.860870 5.798775 17 6 0 -2.194697 7.255975 8.035854 18 6 0 -0.876002 7.013153 7.769685 19 6 0 2.938090 4.698211 11.320445 20 6 0 0.107472 6.424425 8.696816 21 6 0 -0.142990 6.371975 10.074297 22 6 0 0.779608 5.803761 10.938388 23 6 0 1.975770 5.285705 10.427636 24 6 0 2.242402 5.340195 9.055297 25 6 0 1.310169 5.907499 8.199261 26 6 0 0.061118 9.664453 2.744137 27 6 0 1.175335 9.353121 1.965865 28 6 0 1.265904 9.842411 0.671855 29 6 0 0.286726 10.640931 0.103429 30 6 0 -0.829768 10.957566 0.870868 31 6 0 -0.920171 10.467488 2.162847 32 1 0 4.075898 11.808985 5.890810 33 1 0 0.774394 12.537216 3.457983 34 1 0 0.973661 7.975177 5.303821 35 1 0 -2.195500 8.928287 4.118793 36 1 0 -2.751210 7.051484 8.938414 37 1 0 -1.057082 6.792522 10.479357 38 1 0 0.584403 5.766290 12.004022 39 1 0 3.171386 4.937436 8.667828 40 1 0 1.505804 5.947194 7.133996 41 1 0 1.965632 8.736299 2.373679 42 1 0 0.400100 11.002533 -0.911416 43 1 0 -1.629028 11.578379 0.483638 44 1 0 -0.935040 11.038188 4.903705 45 1 0 -0.171300 10.052972 6.171612 46 1 0 -0.415690 6.478947 3.655584 47 1 0 -2.191484 6.465246 3.611219 48 1 0 -1.283138 7.386041 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828326 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660493 4.226023 4.800457 0.000000 5 N 5.455298 3.837845 5.507722 2.827928 0.000000 6 N 5.987641 5.140856 6.077466 3.061636 1.348120 7 N 7.641812 5.253946 5.409526 4.441305 2.188838 8 N 2.555507 5.214028 7.458502 2.799408 4.384318 9 N 9.343823 12.639389 13.278587 9.056742 10.180360 10 C 7.260426 5.786938 5.977096 4.017462 2.082111 11 C 6.584028 3.949959 5.078383 3.767063 1.345142 12 C 4.072480 2.987833 5.803180 2.416293 1.449840 13 C 4.022178 2.863007 4.882996 1.405476 2.479372 14 C 2.842630 2.978211 5.882760 2.440624 3.840141 15 C 3.723277 3.831176 5.624500 2.928151 5.027472 16 C 1.734116 4.173751 7.184890 2.957813 4.272171 17 C 1.716956 6.252907 9.556501 5.014803 5.939485 18 C 2.539531 6.282315 8.831972 4.117876 5.355604 19 C 8.188709 11.525862 12.374925 8.027706 9.185475 20 C 3.984514 7.575325 9.555458 4.800538 6.068492 21 C 4.696660 8.645504 10.901208 6.118673 7.058891 22 C 6.071683 9.877505 11.715522 7.007304 7.969665 23 C 6.755361 10.156793 11.317391 6.807671 8.011297 24 C 6.293535 9.271116 10.029983 5.656561 7.155861 25 C 4.977566 7.949332 9.075864 4.519061 6.132190 26 C 5.240835 2.369251 3.620467 2.355764 2.961737 27 C 6.417438 3.621003 2.346359 2.650589 3.586583 28 C 7.575754 4.072215 1.343910 4.036260 4.584272 29 C 7.801876 3.615422 2.349614 4.946993 5.053851 30 C 6.868976 2.344341 3.607707 4.795093 4.629263 31 C 5.549113 1.353471 4.062839 3.679112 3.618518 32 H 8.065790 6.861051 6.599547 4.739284 3.123411 33 H 6.731900 3.330284 4.887621 4.255321 2.134241 34 H 4.165475 4.768254 5.749179 0.974504 3.209084 35 H 2.834438 2.249366 6.202216 3.358452 4.122663 36 H 2.452819 7.156053 10.634413 6.078514 6.864847 37 H 4.417726 8.637054 11.407174 6.614208 7.305291 38 H 6.771093 10.732152 12.757580 8.027794 8.818450 39 H 7.120632 9.729081 9.893825 5.846376 7.485946 40 H 4.918534 7.346111 8.078395 3.670561 5.633450 41 H 6.582494 4.511687 2.585893 2.263287 3.717627 42 H 8.834334 4.505982 2.589183 5.989972 6.016210 43 H 7.291883 2.556640 4.508652 5.761189 5.359221 44 H 4.094760 2.295660 6.138672 3.359560 2.079120 45 H 3.531312 3.836636 6.740431 2.705861 2.048156 46 H 4.207395 4.672448 5.544594 2.582481 5.136188 47 H 3.481072 4.401187 6.593685 3.918620 5.940821 48 H 4.619244 3.528183 4.881580 3.307357 5.218796 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480436 6.441931 0.000000 9 N 9.224498 11.339802 7.628576 0.000000 10 C 1.319566 1.359513 5.768313 10.033050 0.000000 11 C 2.201648 1.320678 5.661072 11.375002 2.088875 12 C 2.435535 3.602605 3.348209 10.005492 3.474997 13 C 3.281337 4.363593 2.969776 10.016376 4.256156 14 C 4.615368 5.856767 2.477445 10.048893 5.712128 15 C 5.708744 6.853079 3.164459 10.350809 6.722564 16 C 4.747920 6.427255 1.301709 8.885663 6.007049 17 C 6.097759 8.073990 2.308074 7.753216 7.414856 18 C 5.302737 7.401999 1.381215 6.860041 6.610587 19 C 8.298131 10.464924 6.488033 1.157928 9.188500 20 C 5.691566 7.916879 2.466480 5.385887 6.925866 21 C 6.609015 8.853548 3.731779 4.830894 7.807763 22 C 7.330587 9.584828 4.877066 3.508256 8.428247 23 C 7.241265 9.463648 5.082466 2.596092 8.246519 24 C 6.413775 8.592404 4.250736 3.508549 7.414081 25 C 5.582999 7.776497 2.869318 4.832099 6.709110 26 C 3.968046 4.256264 4.434175 11.372015 4.565738 27 C 4.310819 4.309651 5.216604 11.584940 4.639580 28 C 5.374734 4.839108 6.565069 12.913632 5.453208 29 C 6.067161 5.297882 7.223618 13.977396 6.132156 30 C 5.829071 5.250627 6.683869 13.809292 6.075768 31 C 4.846804 4.747612 5.348162 12.568914 5.340464 32 H 2.099630 2.152039 6.401059 9.770056 1.080738 33 H 3.229956 2.150800 6.133837 12.303132 3.150020 34 H 3.214905 4.976116 1.978421 8.181290 4.337778 35 H 5.108554 6.101369 3.321218 10.943632 6.142858 36 H 6.974105 8.972906 3.350902 7.706313 8.280221 37 H 6.979333 9.173211 4.068965 5.637106 8.202713 38 H 8.164806 10.402333 5.836391 3.487608 9.234763 39 H 6.665355 8.738765 4.893289 3.488197 7.544863 40 H 5.159897 7.246296 2.520733 5.647889 6.256483 41 H 4.110419 4.391724 4.985100 10.808749 4.449008 42 H 7.003666 6.004586 8.298710 14.987678 6.939988 43 H 6.625852 5.928480 7.431464 14.701731 6.849095 44 H 3.264248 3.971083 4.035048 10.905916 4.128823 45 H 2.521531 4.196619 2.733663 9.136824 3.756197 46 H 5.583377 6.871560 2.968410 9.613064 6.584729 47 H 6.623829 7.853602 3.464582 10.531433 7.699823 48 H 6.029629 6.830792 4.169455 11.308848 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339688 1.550136 0.000000 14 C 4.754990 2.547374 1.559964 0.000000 15 C 5.827255 3.914045 2.551045 1.534590 0.000000 16 C 5.435070 2.956863 2.518794 1.506664 2.483359 17 C 7.216296 4.762575 4.810623 3.914174 4.677916 18 C 6.680948 4.355713 4.268606 3.669744 4.344298 19 C 10.414795 8.933283 8.936884 8.922529 9.254909 20 C 7.408270 5.334115 5.287146 4.936556 5.475474 21 C 8.397385 6.367049 6.524178 6.143349 6.765255 22 C 9.284310 7.446931 7.594040 7.342823 7.879600 23 C 9.285476 7.636703 7.628369 7.536953 7.918401 24 C 8.402825 6.804510 6.607807 6.599986 6.859454 25 C 7.418363 5.607376 5.350824 5.237075 5.548806 26 C 3.205119 2.506567 1.523980 2.531171 3.006482 27 C 3.592926 3.568783 2.536968 3.623759 3.675411 28 C 4.221229 4.698796 3.806975 4.768886 4.683795 29 C 4.521303 5.054424 4.348113 5.121327 5.137412 30 C 4.214107 4.367913 3.843126 4.414489 4.679855 31 C 3.558448 3.090511 2.553825 3.112255 3.643506 32 H 3.132476 4.460902 5.181563 6.618767 7.568369 33 H 1.081515 2.856847 3.537763 4.810475 5.840023 34 H 4.349022 2.645332 1.931025 2.509587 3.071833 35 H 4.876863 2.762380 2.165312 1.092980 2.159898 36 H 8.138790 5.719136 5.868579 4.950108 5.679093 37 H 8.632740 6.514262 6.807177 6.304175 7.042533 38 H 10.123197 8.306616 8.554133 8.274255 8.860679 39 H 8.657784 7.269018 6.956989 7.080244 7.202133 40 H 6.865049 5.126942 4.638926 4.612762 4.771655 41 H 3.906394 3.820733 2.739678 3.875078 3.819055 42 H 5.344945 6.099444 5.431049 6.173116 6.106491 43 H 4.867199 5.044425 4.688194 5.085134 5.397047 44 H 2.736022 1.091208 2.188963 2.810545 4.234361 45 H 3.312021 1.091441 2.178589 2.765477 4.189006 46 H 6.001439 4.198237 2.769891 2.164882 1.091994 47 H 6.785699 4.710391 3.502150 2.169637 1.092015 48 H 5.788077 4.239780 2.812110 2.173149 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227959 0.000000 21 C 4.715932 3.024269 2.501930 3.721212 1.401048 22 C 5.973089 4.402286 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263963 1.438164 2.789795 24 C 5.539918 4.939365 3.765107 2.454999 2.421154 25 C 4.155709 3.758879 2.487237 3.722136 1.400447 26 C 3.861019 6.236324 5.758795 10.319573 6.777487 27 C 4.886740 7.252580 6.585420 10.596398 7.417769 28 C 6.136789 8.537792 7.935468 11.943679 8.799125 29 C 6.574814 8.974338 8.560618 12.967925 9.573785 30 C 5.854495 8.179354 7.946962 12.750291 9.092484 31 C 4.506593 6.813989 6.585667 11.490531 7.752107 32 H 6.802823 8.040614 7.145033 9.018794 7.253659 33 H 5.688113 7.593675 7.199295 11.311493 8.078141 34 H 2.489307 4.244967 3.229122 7.127219 3.829821 35 H 2.120823 4.259108 4.328721 9.803626 5.703622 36 H 3.488731 1.079879 2.209933 6.601522 2.936603 37 H 4.818111 2.734897 2.724664 4.588569 2.160818 38 H 6.861872 5.068423 4.649415 2.673558 3.405615 39 H 6.185298 5.879614 4.636444 2.673580 3.405811 40 H 3.776286 4.027401 2.685772 4.597581 2.150695 41 H 4.924935 7.180523 6.337270 9.863896 6.984238 42 H 7.639951 10.041082 9.638730 13.993009 10.647199 43 H 6.488300 8.720042 8.631038 13.624671 9.850634 44 H 3.342981 5.069737 4.941481 9.816873 6.063113 45 H 2.571671 3.923356 3.505844 8.053089 4.429529 46 H 2.756881 4.791180 4.174098 8.553885 5.068599 47 H 2.695083 4.494737 4.395854 9.426935 5.581234 48 H 3.437676 5.711745 5.399168 10.229302 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791599 2.429134 1.399063 0.000000 25 C 2.417264 2.791966 2.407345 1.386972 0.000000 26 C 8.038241 9.086635 9.048508 7.955372 6.740416 27 C 8.739101 9.657160 9.422640 8.215976 7.123603 28 C 10.121009 11.043047 10.790864 9.565856 8.493958 29 C 10.854807 11.875920 11.752470 10.585764 9.433732 30 C 10.305455 11.423956 11.461800 10.391245 9.153570 31 C 8.942498 10.082148 10.175661 9.154062 7.887090 32 H 8.053673 8.509188 8.218669 7.431078 6.914169 33 H 9.089961 10.064586 10.129352 9.234829 8.168225 34 H 5.155056 6.041610 5.872901 4.756722 3.573807 35 H 6.798203 8.069747 8.394605 7.545757 6.169692 36 H 2.924855 4.245396 5.261187 5.279994 4.283672 37 H 1.084665 2.135834 3.386940 3.876054 3.403819 38 H 2.149370 1.084013 2.156816 3.409619 3.875936 39 H 3.875712 3.409775 2.155856 1.084140 2.150514 40 H 3.397695 3.875736 3.392123 2.145325 1.083807 41 H 8.326814 9.130207 8.762016 7.500276 6.509158 42 H 11.934107 12.945622 12.796053 11.609975 10.478169 43 H 11.013432 12.183987 12.307535 11.286109 10.016416 44 H 7.009701 8.170474 8.489858 7.732980 6.498124 45 H 5.364838 6.456173 6.741697 6.029251 4.846757 46 H 6.425394 7.411063 7.280357 6.125285 4.893889 47 H 6.780590 7.934253 8.075943 7.110772 5.798516 48 H 7.825679 8.926522 8.915930 7.805359 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394879 2.381546 2.718953 2.393300 1.384760 32 H 5.533447 5.463490 6.245076 7.015408 7.070382 33 H 3.044849 3.539157 3.907182 3.884166 3.429547 34 H 3.199746 3.616816 5.002707 5.884063 5.638978 35 H 2.742981 4.022203 4.969741 5.021727 4.065982 36 H 7.287378 8.326568 9.605336 10.008504 9.167045 37 H 8.326584 9.166238 10.530204 11.147913 10.474843 38 H 10.060565 10.676102 12.062223 12.863702 12.365126 39 H 8.191983 8.270357 9.572107 10.686442 10.632205 40 H 5.930936 6.198317 7.549142 8.540854 8.353772 41 H 2.150786 1.082289 2.146930 3.405933 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166444 1.083593 44 H 2.746491 3.990494 4.917580 4.969222 4.035016 45 H 3.457247 4.471189 5.688341 6.113782 5.417542 46 H 3.347467 3.694238 4.800343 5.516639 5.290003 47 H 4.007615 4.731014 5.656734 5.990197 5.435507 48 H 2.667851 3.178198 3.938752 4.281074 3.911005 31 32 33 34 35 31 C 0.000000 32 H 6.376365 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434403 4.966540 4.925345 0.000000 35 H 2.796664 7.125230 4.720308 3.515152 0.000000 36 H 7.805773 8.861778 8.518113 5.285655 5.201918 37 H 9.093319 8.518636 9.255026 5.684080 6.805459 38 H 11.009710 9.277718 10.904875 7.065649 8.938844 39 H 9.467686 7.466469 9.520751 5.037302 8.088516 40 H 7.143580 6.520084 7.581321 2.783062 5.628323 41 H 3.371842 5.124922 4.128163 3.185756 4.516337 42 H 3.388286 7.773811 4.646181 6.937077 6.028486 43 H 2.134550 7.863643 3.942402 6.556770 4.534119 44 H 2.799682 5.165076 2.694319 3.631153 2.580025 45 H 4.099125 4.604468 3.798629 2.526110 3.094571 46 H 4.288499 7.319830 6.177214 2.624059 3.062932 47 H 4.442067 8.545886 6.759344 3.893962 2.514800 48 H 3.111710 7.776613 5.647111 3.725489 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294408 4.960134 4.302287 0.000000 40 H 4.753688 4.298186 4.959723 2.479196 0.000000 41 H 8.257297 8.866628 10.172131 7.449934 5.536350 42 H 11.070714 12.230997 13.937746 11.671647 9.565966 43 H 9.655844 11.097115 13.091940 11.581324 9.260923 44 H 5.955767 7.009171 8.973077 8.261388 6.070432 45 H 4.829085 5.474652 7.277618 6.601012 4.538312 46 H 5.804374 6.861020 8.438275 6.353422 4.009271 47 H 5.388504 6.968881 8.867538 7.527541 5.133057 48 H 6.710699 8.105460 9.918228 8.070870 5.680704 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528861 0.000000 44 H 4.484821 5.966532 4.506708 0.000000 45 H 4.552406 7.169202 6.066704 1.778072 0.000000 46 H 3.522728 6.479648 6.126797 4.755441 4.377646 47 H 4.895999 6.910681 6.020154 4.915382 4.848561 48 H 3.518286 5.183624 4.622040 4.442275 4.752124 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925785979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000011 -0.000016 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2212. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3148 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3025 2460. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000021 -0.000002807 -0.000001091 2 9 -0.000001429 -0.000001170 -0.000000367 3 9 0.000000628 0.000002972 0.000001189 4 8 0.000000608 0.000001269 0.000000202 5 7 -0.000003563 0.000000417 0.000001510 6 7 -0.000001850 0.000001705 0.000001473 7 7 -0.000003260 0.000002534 0.000002827 8 7 0.000000720 -0.000000732 -0.000001025 9 7 0.000001263 0.000001188 0.000000138 10 6 -0.000001940 0.000002195 0.000000403 11 6 -0.000001752 0.000000637 0.000000489 12 6 -0.000000492 0.000000269 0.000000211 13 6 -0.000000385 -0.000000955 0.000000931 14 6 0.000000997 -0.000000449 -0.000000409 15 6 0.000001249 -0.000001246 -0.000001070 16 6 0.000000177 -0.000001799 -0.000000348 17 6 -0.000000097 -0.000002603 -0.000000934 18 6 0.000000354 -0.000001313 -0.000001294 19 6 0.000001017 0.000000938 -0.000000146 20 6 0.000000322 -0.000000812 -0.000000309 21 6 0.000000170 -0.000001510 -0.000000035 22 6 -0.000000193 -0.000000592 -0.000000484 23 6 0.000001314 -0.000000026 0.000000148 24 6 0.000001033 0.000000992 -0.000000827 25 6 0.000002303 -0.000000312 -0.000000484 26 6 0.000000466 0.000000291 -0.000000099 27 6 0.000000465 0.000001237 0.000000682 28 6 0.000000907 0.000001965 -0.000000276 29 6 -0.000000005 0.000001173 0.000000731 30 6 -0.000000375 0.000000083 0.000000217 31 6 -0.000000462 0.000000016 -0.000000846 32 1 -0.000002899 0.000002842 0.000002104 33 1 -0.000002660 0.000001103 0.000001059 34 1 0.000000407 0.000000524 -0.000000097 35 1 0.000000187 -0.000001889 -0.000000686 36 1 0.000000011 -0.000003397 -0.000001288 37 1 -0.000000256 -0.000002235 -0.000000797 38 1 -0.000000041 -0.000001261 -0.000000459 39 1 0.000001978 0.000001505 0.000000071 40 1 0.000001574 0.000000529 -0.000000142 41 1 0.000000842 0.000001984 0.000000782 42 1 0.000000205 0.000001461 0.000000637 43 1 -0.000000888 -0.000000466 0.000000147 44 1 -0.000001902 -0.000001161 0.000000490 45 1 -0.000001683 -0.000000621 0.000000106 46 1 0.000002401 -0.000000149 -0.000000688 47 1 0.000002524 -0.000001576 -0.000001362 48 1 0.000001988 -0.000000751 -0.000000984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001034 RMS 0.000000231 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= 5.46D-12 DEPred=-3.14D-11 R=-1.74D-01 Trust test=-1.74D-01 RLast= 1.37D-04 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00154 0.00280 0.00340 0.00400 0.00712 Eigenvalues --- 0.00926 0.01007 0.01274 0.01372 0.01625 Eigenvalues --- 0.01741 0.01812 0.01870 0.02086 0.02102 Eigenvalues --- 0.02150 0.02158 0.02185 0.02196 0.02199 Eigenvalues --- 0.02206 0.02212 0.02222 0.02230 0.02236 Eigenvalues --- 0.02246 0.02262 0.02268 0.02280 0.02327 Eigenvalues --- 0.02438 0.02489 0.02789 0.03507 0.04464 Eigenvalues --- 0.04756 0.05044 0.05150 0.05523 0.05538 Eigenvalues --- 0.05664 0.05955 0.06697 0.06991 0.07568 Eigenvalues --- 0.07955 0.08527 0.08648 0.09416 0.12681 Eigenvalues --- 0.14768 0.15509 0.15788 0.15957 0.15973 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16021 0.16040 0.16253 0.17171 0.17629 Eigenvalues --- 0.19010 0.19902 0.20990 0.21960 0.22019 Eigenvalues --- 0.22578 0.22907 0.23083 0.23543 0.23937 Eigenvalues --- 0.24590 0.24787 0.24829 0.24967 0.24983 Eigenvalues --- 0.25040 0.25301 0.25671 0.25943 0.26745 Eigenvalues --- 0.27851 0.29367 0.30160 0.30574 0.31193 Eigenvalues --- 0.33157 0.33906 0.34288 0.34534 0.34616 Eigenvalues --- 0.34710 0.34716 0.34994 0.35375 0.35411 Eigenvalues --- 0.35492 0.35510 0.35537 0.35564 0.35624 Eigenvalues --- 0.35694 0.35798 0.36112 0.36301 0.37343 Eigenvalues --- 0.38582 0.39442 0.40041 0.41991 0.42548 Eigenvalues --- 0.42968 0.43898 0.45777 0.45896 0.46458 Eigenvalues --- 0.46849 0.46978 0.47373 0.47545 0.47677 Eigenvalues --- 0.48044 0.50001 0.50206 0.51994 0.52361 Eigenvalues --- 0.53026 0.54040 0.54334 0.56089 0.60106 Eigenvalues --- 0.65270 0.67618 1.29622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.37672797D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53821159D-03 Quartic linear search produced a step of -0.49182. Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 0.00000 2.11156 A5 2.25556 0.00000 -0.00000 0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94483 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86733 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90671 A26 1.92538 0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 -0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.251415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947512 6.664966 2 9 0 -2.011444 10.803160 2.889706 3 9 0 2.350521 9.529337 -0.057317 4 8 0 1.107016 8.410691 4.442313 5 7 0 1.134137 11.170766 5.057485 6 7 0 2.182738 10.901514 5.860832 7 7 0 2.701625 12.555747 4.412640 8 7 0 -0.483077 7.355957 6.490679 9 7 0 3.712717 4.224919 12.039290 10 6 0 3.095458 11.756168 5.439209 11 6 0 1.462095 12.153084 4.199055 12 6 0 -0.086766 10.392978 5.137940 13 6 0 -0.044994 9.172828 4.182737 14 6 0 -1.330258 8.307990 4.366145 15 6 0 -1.303610 7.079412 3.446985 16 6 0 -1.463270 7.860868 5.798774 17 6 0 -2.194701 7.255959 8.035850 18 6 0 -0.876004 7.013148 7.769681 19 6 0 2.938095 4.698222 11.320441 20 6 0 0.107473 6.424425 8.696813 21 6 0 -0.142983 6.371988 10.074295 22 6 0 0.779616 5.803777 10.938387 23 6 0 1.975774 5.285713 10.427633 24 6 0 2.242402 5.340192 9.055291 25 6 0 1.310167 5.907493 8.199255 26 6 0 0.061119 9.664455 2.744140 27 6 0 1.175337 9.353119 1.965871 28 6 0 1.265911 9.842406 0.671860 29 6 0 0.286736 10.640929 0.103431 30 6 0 -0.829759 10.957567 0.870866 31 6 0 -0.920167 10.467490 2.162846 32 1 0 4.075903 11.808968 5.890799 33 1 0 0.774383 12.537227 3.458001 34 1 0 0.973657 7.975176 5.303823 35 1 0 -2.195503 8.928293 4.118796 36 1 0 -2.751214 7.051459 8.938408 37 1 0 -1.057072 6.792541 10.479356 38 1 0 0.584416 5.766315 12.004022 39 1 0 3.171383 4.937426 8.667822 40 1 0 1.505797 5.947178 7.133989 41 1 0 1.965631 8.736296 2.373690 42 1 0 0.400115 11.002529 -0.911414 43 1 0 -1.629018 11.578381 0.483634 44 1 0 -0.935045 11.038186 4.903714 45 1 0 -0.171306 10.052968 6.171618 46 1 0 -0.415694 6.478955 3.655573 47 1 0 -2.191488 6.465248 3.611219 48 1 0 -1.283152 7.386048 2.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828342 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660496 4.226026 4.800453 0.000000 5 N 5.455306 3.837848 5.507729 2.827930 0.000000 6 N 5.987652 5.140859 6.077459 3.061630 1.348120 7 N 7.641821 5.253942 5.409524 4.441300 2.188839 8 N 2.555507 5.214032 7.458493 2.799404 4.384312 9 N 9.343822 12.639389 13.278566 9.056733 10.180347 10 C 7.260437 5.786936 5.977082 4.017452 2.082112 11 C 6.584036 3.949958 5.078391 3.767063 1.345142 12 C 4.072489 2.987841 5.803184 2.416294 1.449838 13 C 4.022183 2.863012 4.882996 1.405475 2.479373 14 C 2.842632 2.978214 5.882758 2.440626 3.840140 15 C 3.723273 3.831174 5.624495 2.928157 5.027474 16 C 1.734116 4.173758 7.184887 2.957814 4.272172 17 C 1.716956 6.252921 9.556497 5.014803 5.939489 18 C 2.539531 6.282322 8.831963 4.117872 5.355600 19 C 8.188708 11.525863 12.374906 8.027697 9.185462 20 C 3.984514 7.575330 9.555445 4.800532 6.068484 21 C 4.696660 8.645505 10.901192 6.118662 7.058873 22 C 6.071682 9.877505 11.715504 7.007293 7.969646 23 C 6.755360 10.156795 11.317374 6.807663 8.011285 24 C 6.293534 9.271120 10.029968 5.656556 7.155858 25 C 4.977566 7.949338 9.075851 4.519058 6.132190 26 C 5.240841 2.369252 3.620467 2.355763 2.961740 27 C 6.417440 3.621003 2.346359 2.650586 3.586588 28 C 7.575759 4.072216 1.343909 4.036257 4.584279 29 C 7.801884 3.615422 2.349614 4.946991 5.053856 30 C 6.868987 2.344340 3.607707 4.795092 4.629267 31 C 5.549125 1.353472 4.062838 3.679112 3.618521 32 H 8.065801 6.861049 6.599526 4.739271 3.123412 33 H 6.731908 3.330283 4.887646 4.255329 2.134242 34 H 4.165477 4.768259 5.749174 0.974504 3.209086 35 H 2.834441 2.249370 6.202218 3.358453 4.122659 36 H 2.452820 7.156069 10.634409 6.078513 6.864853 37 H 4.417727 8.637053 11.407157 6.614195 7.305268 38 H 6.771092 10.732150 12.757561 8.027781 8.818427 39 H 7.120632 9.729088 9.893811 5.846375 7.485949 40 H 4.918534 7.346121 8.078385 3.670564 5.633460 41 H 6.582492 4.511687 2.585894 2.263281 3.717631 42 H 8.834342 4.505982 2.589182 5.989969 6.016216 43 H 7.291896 2.556638 4.508652 5.761188 5.359224 44 H 4.094766 2.295670 6.138682 3.359560 2.079119 45 H 3.531319 3.836645 6.740433 2.705860 2.048157 46 H 4.207394 4.672443 5.544577 2.582481 5.136188 47 H 3.481063 4.401191 6.593682 3.918622 5.940822 48 H 4.619240 3.528178 4.881582 3.307368 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480430 6.441924 0.000000 9 N 9.224484 11.339787 7.628575 0.000000 10 C 1.319566 1.359512 5.768306 10.033035 0.000000 11 C 2.201648 1.320678 5.661065 11.374989 2.088874 12 C 2.435535 3.602604 3.348202 10.005481 3.474996 13 C 3.281334 4.363589 2.969770 10.016367 4.256149 14 C 4.615365 5.856763 2.477444 10.048891 5.712123 15 C 5.708743 6.853076 3.164463 10.350814 6.722559 16 C 4.747921 6.427255 1.301709 8.885662 6.007050 17 C 6.097766 8.073995 2.308075 7.753214 7.414863 18 C 5.302735 7.401996 1.381215 6.860040 6.610586 19 C 8.298116 10.464909 6.488033 1.157928 9.188485 20 C 5.691559 7.916872 2.466481 5.385886 6.925858 21 C 6.608999 8.853531 3.731777 4.830894 7.807748 22 C 7.330569 9.584810 4.877065 3.508256 8.428228 23 C 7.241252 9.463635 5.082466 2.596092 8.246506 24 C 6.413769 8.592399 4.250738 3.508548 7.414075 25 C 5.582997 7.776496 2.869321 4.832097 6.709108 26 C 3.968041 4.256258 4.434170 11.372006 4.565728 27 C 4.310812 4.309647 5.216597 11.584925 4.639567 28 C 5.374729 4.839104 6.565062 12.913616 5.453195 29 C 6.067156 5.297877 7.223613 13.977383 6.132144 30 C 5.829069 5.250621 6.683867 13.809284 6.075759 31 C 4.846803 4.747606 5.348161 12.568908 5.340457 32 H 2.099629 2.152039 6.401051 9.770038 1.080738 33 H 3.229956 2.150799 6.133833 12.303121 3.150019 34 H 3.214902 4.976114 1.978417 8.181282 4.337772 35 H 5.108550 6.101362 3.321216 10.943629 6.142852 36 H 6.974116 8.972915 3.350902 7.706309 8.280233 37 H 6.979312 9.173188 4.068962 5.637106 8.202693 38 H 8.164783 10.402309 5.836390 3.487609 9.234741 39 H 6.665355 8.738767 4.893293 3.488195 7.544862 40 H 5.159906 7.246305 2.520739 5.647888 6.256490 41 H 4.110409 4.391721 4.985088 10.808730 4.448993 42 H 7.003661 6.004581 8.298705 14.987664 6.939975 43 H 6.625850 5.928473 7.431463 14.701725 6.849087 44 H 3.264250 3.971085 4.035039 10.905904 4.128826 45 H 2.521536 4.196622 2.733654 9.136814 3.756203 46 H 5.583373 6.871552 2.968417 9.613072 6.584719 47 H 6.623826 7.853598 3.464582 10.531434 7.699817 48 H 6.029632 6.830792 4.169459 11.308856 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339688 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827254 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956864 2.518793 1.506664 2.483360 17 C 7.216300 4.762578 4.810624 3.914175 4.677915 18 C 6.680944 4.355709 4.268601 3.669744 4.344299 19 C 10.414782 8.933272 8.936875 8.922528 9.254914 20 C 7.408263 5.334108 5.287139 4.936555 5.475477 21 C 8.397369 6.367034 6.524168 6.143346 6.765260 22 C 9.284291 7.446916 7.594030 7.342821 7.879605 23 C 9.285464 7.636693 7.628361 7.536952 7.918406 24 C 8.402821 6.804506 6.607803 6.599986 6.859459 25 C 7.418362 5.607374 5.350822 5.237076 5.548810 26 C 3.205119 2.506570 1.523981 2.531171 3.006481 27 C 3.592930 3.568786 2.536968 3.623757 3.675408 28 C 4.221235 4.698801 3.806976 4.768885 4.683791 29 C 4.521307 5.054430 4.348114 5.121328 5.137408 30 C 4.214107 4.367919 3.843129 4.414491 4.679852 31 C 3.558447 3.090517 2.553828 3.112257 3.643504 32 H 3.132476 4.460901 5.181554 6.618760 7.568361 33 H 1.081515 2.856848 3.537769 4.810477 5.840028 34 H 4.349023 2.645332 1.931024 2.509588 3.071838 35 H 4.876858 2.762377 2.165311 1.092980 2.159899 36 H 8.138797 5.719142 5.868581 4.950109 5.679090 37 H 8.632717 6.514243 6.807164 6.304171 7.042536 38 H 10.123173 8.306598 8.554120 8.274252 8.860685 39 H 8.657786 7.269019 6.956989 7.080247 7.202138 40 H 6.865058 5.126949 4.638929 4.612766 4.771658 41 H 3.906398 3.820734 2.739676 3.875075 3.819053 42 H 5.344949 6.099450 5.431050 6.173116 6.106487 43 H 4.867198 5.044431 4.688196 5.085136 5.397043 44 H 2.736024 1.091207 2.188964 2.810541 4.234359 45 H 3.312022 1.091441 2.178588 2.765474 4.189006 46 H 6.001434 4.198235 2.769887 2.164881 1.091995 47 H 6.785699 4.710392 3.502151 2.169638 1.092015 48 H 5.788081 4.239785 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973088 4.402285 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400448 26 C 3.861020 6.236327 5.758792 10.319564 6.777482 27 C 4.886738 7.252577 6.585414 10.596384 7.417760 28 C 6.136788 8.537792 7.935462 11.943664 8.799116 29 C 6.574815 8.974342 8.560615 12.967913 9.573779 30 C 5.854499 8.179361 7.946963 12.750284 9.092481 31 C 4.506597 6.813996 6.585668 11.490526 7.752106 32 H 6.802823 8.040622 7.145031 9.018776 7.253651 33 H 5.688115 7.593678 7.199292 11.311482 8.078135 34 H 2.489308 4.244966 3.229117 7.127211 3.829815 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818108 2.734900 2.724664 4.588569 2.160818 38 H 6.861870 5.068423 4.649415 2.673559 3.405615 39 H 6.185301 5.879612 4.636445 2.673580 3.405811 40 H 3.776290 4.027400 2.685773 4.597580 2.150696 41 H 4.924930 7.180516 6.337258 9.863878 6.984224 42 H 7.639952 10.041085 9.638727 13.992995 10.647192 43 H 6.488304 8.720051 8.631040 13.624665 9.850633 44 H 3.342978 5.069738 4.941475 9.816860 6.063104 45 H 2.571670 3.923359 3.505839 8.053078 4.429520 46 H 2.756884 4.791182 4.174102 8.553894 5.068607 47 H 2.695080 4.494730 4.395850 9.426936 5.581233 48 H 3.437677 5.711744 5.399170 10.229309 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038232 9.086625 9.048500 7.955368 6.740413 27 C 8.739088 9.657145 9.422627 8.215965 7.123595 28 C 10.120997 11.043033 10.790851 9.565845 8.493950 29 C 10.854798 11.875909 11.752460 10.585756 9.433726 30 C 10.305450 11.423949 11.461794 10.391241 9.153569 31 C 8.942493 10.082143 10.175657 9.154061 7.887091 32 H 8.053657 8.509169 8.218653 7.431070 6.914165 33 H 9.089944 10.064569 10.129342 9.234828 8.168227 34 H 5.155046 6.041600 5.872893 4.756718 3.573805 35 H 6.798199 8.069743 8.394603 7.545757 6.169693 36 H 2.924857 4.245396 5.261184 5.279990 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326796 9.130188 8.761999 7.500261 6.509145 42 H 11.934097 12.945610 12.796041 11.609966 10.478163 43 H 11.013429 12.183982 12.307530 11.286106 10.016416 44 H 7.009684 8.170457 8.489846 7.732975 6.498122 45 H 5.364821 6.456157 6.741686 6.029247 4.846756 46 H 6.425403 7.411073 7.280366 6.125293 4.893895 47 H 6.780592 7.934255 8.075944 7.110771 5.798514 48 H 7.825683 8.926528 8.915937 7.805367 6.523538 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533434 5.463473 6.245058 7.015392 7.070370 33 H 3.044859 3.539175 3.907204 3.884184 3.429558 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742983 4.022204 4.969744 5.021731 4.065987 36 H 7.287381 8.326567 9.605337 10.008509 9.167055 37 H 8.326573 9.166223 10.530190 11.147902 10.474836 38 H 10.060554 10.676086 12.062207 12.863690 12.365117 39 H 8.191981 8.270350 9.572098 10.686436 10.632203 40 H 5.930938 6.198313 7.549137 8.540852 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746496 3.990500 4.917590 4.969233 4.035028 45 H 3.457249 4.471190 5.688345 6.113787 5.417548 46 H 3.347458 3.694225 4.800328 5.516625 5.289991 47 H 4.007617 4.731013 5.656734 5.990198 5.435509 48 H 2.667855 3.178203 3.938755 4.281072 3.911001 31 32 33 34 35 31 C 0.000000 32 H 6.376356 0.000000 33 H 2.971993 4.165201 0.000000 34 H 4.434404 4.966531 4.925351 0.000000 35 H 2.796668 7.125223 4.720305 3.515153 0.000000 36 H 7.805783 8.861791 8.518119 5.285653 5.201922 37 H 9.093313 8.518616 9.255003 5.684068 6.805453 38 H 11.009703 9.277695 10.904852 7.065637 8.938839 39 H 9.467687 7.466465 9.520757 5.037301 8.088518 40 H 7.143584 6.520088 7.581333 2.783066 5.628327 41 H 3.371842 5.124902 4.128181 3.185749 4.516336 42 H 3.388286 7.773794 4.646199 6.937074 6.028490 43 H 2.134549 7.863633 3.942408 6.556770 4.534123 44 H 2.799692 5.165079 2.694320 3.631152 2.580019 45 H 4.099131 4.604474 3.798630 2.526109 3.094567 46 H 4.288490 7.319817 6.177215 2.624062 3.062932 47 H 4.442070 8.545877 6.759349 3.893962 2.514805 48 H 3.111707 7.776609 5.647121 3.725499 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709140 2.464189 0.000000 39 H 6.294403 4.960135 4.302288 0.000000 40 H 4.753684 4.298188 4.959725 2.479196 0.000000 41 H 8.257289 8.866608 10.172110 7.449923 5.536342 42 H 11.070720 12.230987 13.937732 11.671639 9.565962 43 H 9.655856 11.097110 13.091934 11.581324 9.260926 44 H 5.955772 7.009149 8.973057 8.261388 6.070437 45 H 4.829090 5.474630 7.277598 6.601013 4.538320 46 H 5.804374 6.861029 8.438286 6.353430 4.009276 47 H 5.388496 6.968883 8.867541 7.527540 5.133053 48 H 6.710697 8.105463 9.918234 8.070879 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484824 5.966544 4.506719 0.000000 45 H 4.552404 7.169207 6.066710 1.778070 0.000000 46 H 3.522715 6.479633 6.126786 4.755436 4.377645 47 H 4.895996 6.910683 6.020157 4.915380 4.848558 48 H 3.518294 5.183621 4.622033 4.442276 4.752127 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358967 0.0722496 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926950371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000035 -0.000023 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000021 -0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000202 -0.000002810 -0.000001167 2 9 -0.000000982 -0.000001327 -0.000000322 3 9 0.000001033 0.000002926 0.000000890 4 8 0.000000499 0.000000982 0.000000288 5 7 -0.000002039 0.000000788 0.000000941 6 7 -0.000001924 0.000001320 0.000001018 7 7 -0.000002989 0.000002219 0.000001919 8 7 0.000000624 -0.000001195 -0.000000537 9 7 0.000001168 0.000001246 0.000000077 10 6 -0.000002593 0.000002293 0.000001668 11 6 -0.000002573 0.000001092 0.000001085 12 6 -0.000001397 -0.000000319 0.000000196 13 6 -0.000000135 0.000000003 0.000000036 14 6 0.000000680 -0.000001117 -0.000000613 15 6 0.000001815 -0.000000854 -0.000000837 16 6 0.000000140 -0.000001506 -0.000000787 17 6 0.000000183 -0.000002612 -0.000001113 18 6 0.000000456 -0.000001458 -0.000000659 19 6 0.000001504 0.000000632 0.000000314 20 6 0.000000640 -0.000000913 -0.000000531 21 6 0.000000238 -0.000001358 -0.000000767 22 6 0.000000143 -0.000000783 -0.000000463 23 6 0.000000861 0.000000224 -0.000000277 24 6 0.000001332 0.000000756 -0.000000318 25 6 0.000001101 0.000000157 -0.000000265 26 6 0.000000048 0.000000424 0.000000050 27 6 0.000000506 0.000001446 0.000000463 28 6 0.000000515 0.000001793 0.000000680 29 6 0.000000121 0.000001227 0.000000404 30 6 -0.000000446 0.000000082 0.000000183 31 6 -0.000000538 -0.000000271 0.000000055 32 1 -0.000002800 0.000002945 0.000002003 33 1 -0.000002563 0.000000839 0.000001048 34 1 0.000000419 0.000000489 0.000000074 35 1 0.000000103 -0.000001770 -0.000000785 36 1 0.000000057 -0.000003280 -0.000001377 37 1 -0.000000254 -0.000002240 -0.000000841 38 1 0.000000071 -0.000001290 -0.000000486 39 1 0.000001875 0.000001519 0.000000143 40 1 0.000001544 0.000000560 -0.000000189 41 1 0.000000839 0.000002061 0.000000596 42 1 0.000000125 0.000001502 0.000000583 43 1 -0.000000839 -0.000000464 0.000000032 44 1 -0.000001912 -0.000000965 0.000000210 45 1 -0.000001395 -0.000000534 0.000000216 46 1 0.000002279 -0.000000180 -0.000000720 47 1 0.000002301 -0.000001640 -0.000001309 48 1 0.000001957 -0.000000641 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003280 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000095 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= 4.09D-12 DEPred=-3.25D-11 R=-1.26D-01 Trust test=-1.26D-01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00133 0.00265 0.00369 0.00463 0.00716 Eigenvalues --- 0.00786 0.01000 0.01195 0.01337 0.01633 Eigenvalues --- 0.01761 0.01805 0.01876 0.02094 0.02101 Eigenvalues --- 0.02151 0.02157 0.02186 0.02194 0.02200 Eigenvalues --- 0.02205 0.02211 0.02222 0.02223 0.02234 Eigenvalues --- 0.02243 0.02264 0.02266 0.02281 0.02339 Eigenvalues --- 0.02439 0.02490 0.02758 0.03571 0.04441 Eigenvalues --- 0.04790 0.04977 0.05103 0.05554 0.05581 Eigenvalues --- 0.05666 0.05929 0.06700 0.06937 0.07674 Eigenvalues --- 0.07883 0.08498 0.08648 0.09423 0.12784 Eigenvalues --- 0.15350 0.15466 0.15826 0.15961 0.15976 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16019 0.16038 0.16253 0.17318 0.17696 Eigenvalues --- 0.19069 0.20075 0.20726 0.22009 0.22078 Eigenvalues --- 0.22891 0.22921 0.23129 0.23515 0.23995 Eigenvalues --- 0.24582 0.24684 0.24857 0.24928 0.25027 Eigenvalues --- 0.25058 0.25264 0.25647 0.25947 0.26621 Eigenvalues --- 0.28140 0.29345 0.30144 0.30557 0.31044 Eigenvalues --- 0.33197 0.33861 0.34275 0.34556 0.34610 Eigenvalues --- 0.34700 0.34794 0.34968 0.35384 0.35412 Eigenvalues --- 0.35494 0.35503 0.35545 0.35576 0.35616 Eigenvalues --- 0.35710 0.35802 0.36088 0.36245 0.37470 Eigenvalues --- 0.38698 0.39357 0.40035 0.42114 0.42543 Eigenvalues --- 0.43004 0.43745 0.45805 0.46031 0.46427 Eigenvalues --- 0.46880 0.46958 0.47493 0.47548 0.47686 Eigenvalues --- 0.48053 0.49833 0.50344 0.51443 0.52472 Eigenvalues --- 0.52948 0.53840 0.54123 0.56098 0.60233 Eigenvalues --- 0.64821 0.67987 1.29966 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.97917263D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32725869D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00001 -0.00001 1.92735 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00001 0.00001 1.91079 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08369 A65 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00002 0.00002 3.12096 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 0.00002 0.00002 1.23713 D6 -0.88269 0.00000 0.00000 0.00002 0.00002 -0.88267 D7 -2.98088 0.00000 0.00000 0.00002 0.00002 -2.98086 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 0.00000 0.00000 0.00002 0.00002 3.08474 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07921 -0.00000 0.00000 -0.00002 -0.00002 -3.07923 D13 0.07110 -0.00000 0.00000 -0.00002 -0.00002 0.07108 D14 -1.57197 0.00000 0.00000 -0.00001 -0.00001 -1.57198 D15 2.57303 -0.00000 0.00000 -0.00001 -0.00001 2.57302 D16 0.52039 0.00000 0.00000 -0.00001 -0.00001 0.52038 D17 1.49291 0.00000 0.00000 0.00001 0.00001 1.49293 D18 -0.64527 0.00000 0.00000 0.00001 0.00001 -0.64526 D19 -2.69791 0.00000 0.00000 0.00001 0.00001 -2.69790 D20 -0.00318 -0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00002 -0.00002 -3.12766 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D30 0.94809 0.00000 0.00000 0.00002 0.00002 0.94811 D31 3.07510 0.00000 0.00000 0.00002 0.00002 3.07511 D32 -1.09247 0.00000 0.00000 0.00002 0.00002 -1.09245 D33 3.06870 0.00000 0.00000 0.00002 0.00002 3.06873 D34 -1.08748 0.00000 0.00000 0.00002 0.00002 -1.08745 D35 1.02814 0.00000 0.00000 0.00002 0.00002 1.02817 D36 -1.10933 0.00000 0.00000 0.00003 0.00003 -1.10931 D37 1.01767 0.00000 0.00000 0.00002 0.00002 1.01769 D38 3.13329 0.00000 0.00000 0.00002 0.00002 3.13332 D39 -1.00990 -0.00000 0.00000 0.00001 0.00001 -1.00989 D40 1.11316 0.00000 0.00000 0.00001 0.00001 1.11318 D41 -3.10525 -0.00000 0.00000 0.00001 0.00001 -3.10524 D42 -3.12554 0.00000 0.00000 0.00002 0.00002 -3.12553 D43 -1.00248 0.00000 0.00000 0.00002 0.00002 -1.00246 D44 1.06229 0.00000 0.00000 0.00001 0.00001 1.06230 D45 1.05324 0.00000 0.00000 0.00001 0.00001 1.05325 D46 -3.10688 0.00000 0.00000 0.00002 0.00002 -3.10687 D47 -1.04211 -0.00000 0.00000 0.00001 0.00001 -1.04210 D48 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D49 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13083 D50 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 D51 -1.06186 0.00000 0.00000 -0.00000 -0.00000 -1.06186 D52 -2.12298 -0.00000 0.00000 -0.00000 -0.00000 -2.12298 D53 1.05022 -0.00000 0.00000 -0.00000 -0.00000 1.05022 D54 1.01285 0.00000 0.00000 0.00001 0.00001 1.01286 D55 3.10672 0.00000 0.00000 0.00001 0.00001 3.10673 D56 -1.08299 0.00000 0.00000 0.00001 0.00001 -1.08298 D57 -1.11987 -0.00000 0.00000 0.00001 0.00001 -1.11986 D58 0.97400 -0.00000 0.00000 0.00001 0.00001 0.97401 D59 3.06747 0.00000 0.00000 0.00001 0.00001 3.06748 D60 3.09461 -0.00000 0.00000 0.00001 0.00001 3.09462 D61 -1.09471 -0.00000 0.00000 0.00001 0.00001 -1.09470 D62 0.99877 -0.00000 0.00000 0.00001 0.00001 0.99878 D63 2.35109 -0.00000 0.00000 -0.00010 -0.00010 2.35099 D64 -0.81288 -0.00000 0.00000 -0.00008 -0.00008 -0.81295 D65 -1.79295 -0.00000 0.00000 -0.00010 -0.00010 -1.79305 D66 1.32627 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-0.00000 -0.00000 -3.14153 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11653 -0.00000 0.00000 -0.00000 -0.00000 -3.11653 D88 0.01585 0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00628 0.00000 0.00000 -0.00000 -0.00000 0.00628 D92 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13786 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13605 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-8.621156D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963008 7.947642 6.665009 2 9 0 -2.011453 10.803120 2.889686 3 9 0 2.350555 9.529359 -0.057301 4 8 0 1.107039 8.410715 4.442328 5 7 0 1.134103 11.170808 5.057461 6 7 0 2.182718 10.901596 5.860803 7 7 0 2.701533 12.555851 4.412611 8 7 0 -0.483068 7.355928 6.490677 9 7 0 3.712662 4.224765 12.039266 10 6 0 3.095402 11.756285 5.439176 11 6 0 1.462019 12.153139 4.199030 12 6 0 -0.086778 10.392985 5.137935 13 6 0 -0.044982 9.172831 4.182739 14 6 0 -1.330233 8.307972 4.366145 15 6 0 -1.303550 7.079378 3.447008 16 6 0 -1.463248 7.860879 5.798782 17 6 0 -2.194661 7.256080 8.035893 18 6 0 -0.875986 7.013179 7.769698 19 6 0 2.938054 4.698099 11.320423 20 6 0 0.107477 6.424417 8.696821 21 6 0 -0.142953 6.372022 10.074310 22 6 0 0.779632 5.803775 10.938393 23 6 0 1.975748 5.285629 10.427624 24 6 0 2.242349 5.340064 9.055276 25 6 0 1.310129 5.907403 8.199248 26 6 0 0.061131 9.664451 2.744140 27 6 0 1.175360 9.353131 1.965880 28 6 0 1.265934 9.842412 0.671867 29 6 0 0.286747 10.640912 0.103427 30 6 0 -0.829760 10.957534 0.870852 31 6 0 -0.920166 10.467464 2.162835 32 1 0 4.075847 11.809123 5.890761 33 1 0 0.774288 12.537253 3.457979 34 1 0 0.973675 7.975185 5.303830 35 1 0 -2.195486 8.928254 4.118774 36 1 0 -2.751165 7.051639 8.938470 37 1 0 -1.057009 6.792636 10.479382 38 1 0 0.584452 5.766346 12.004033 39 1 0 3.171298 4.937235 8.667794 40 1 0 1.505738 5.947055 7.133977 41 1 0 1.965663 8.736325 2.373707 42 1 0 0.400125 11.002508 -0.911420 43 1 0 -1.629026 11.578331 0.483610 44 1 0 -0.935079 11.038169 4.903718 45 1 0 -0.171294 10.052978 6.171616 46 1 0 -0.415631 6.478936 3.655622 47 1 0 -2.191424 6.465207 3.611234 48 1 0 -1.283076 7.385999 2.398832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828278 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660475 4.226025 4.800454 0.000000 5 N 5.455211 3.837833 5.507713 2.827938 0.000000 6 N 5.987578 5.140846 6.077430 3.061641 1.348119 7 N 7.641722 5.253914 5.409524 4.441334 2.188839 8 N 2.555507 5.214041 7.458501 2.799420 4.384365 9 N 9.343823 12.639425 13.278592 9.056761 10.180476 10 C 7.260355 5.786916 5.977061 4.017478 2.082111 11 C 6.583929 3.949930 5.078393 3.767087 1.345142 12 C 4.072390 2.987843 5.803182 2.416291 1.449839 13 C 4.022143 2.863011 4.882996 1.405475 2.479373 14 C 2.842633 2.978213 5.882760 2.440626 3.840143 15 C 3.723334 3.831185 5.624506 2.928149 5.027475 16 C 1.734115 4.173745 7.184889 2.957814 4.272168 17 C 1.716956 6.252879 9.556494 5.014789 5.939429 18 C 2.539532 6.282313 8.831967 4.117874 5.355610 19 C 8.188708 11.525894 12.374928 8.027723 9.185581 20 C 3.984514 7.575336 9.555455 4.800543 6.068536 21 C 4.696661 8.645504 10.901188 6.118658 7.058895 22 C 6.071683 9.877514 11.715506 7.007296 7.969696 23 C 6.755360 10.156819 11.317393 6.807686 8.011388 24 C 6.293535 9.271154 10.030003 5.656599 7.155998 25 C 4.977566 7.949365 9.075884 4.519100 6.132311 26 C 5.240808 2.369252 3.620467 2.355763 2.961728 27 C 6.417422 3.621003 2.346359 2.650587 3.586576 28 C 7.575741 4.072216 1.343909 4.036258 4.584262 29 C 7.801856 3.615422 2.349614 4.946991 5.053836 30 C 6.868948 2.344341 3.607708 4.795092 4.629248 31 C 5.549079 1.353472 4.062839 3.679112 3.618504 32 H 8.065729 6.861029 6.599500 4.739299 3.123411 33 H 6.731787 3.330245 4.887662 4.255347 2.134241 34 H 4.165458 4.768258 5.749172 0.974504 3.209118 35 H 2.834431 2.249366 6.202211 3.358453 4.122662 36 H 2.452820 7.156016 10.634404 6.078496 6.864771 37 H 4.417728 8.637038 11.407140 6.614175 7.305244 38 H 6.771093 10.732154 12.757554 8.027775 8.818457 39 H 7.120632 9.729133 9.893862 5.846434 7.486127 40 H 4.918533 7.346156 8.078435 3.670635 5.633616 41 H 6.582483 4.511688 2.585894 2.263283 3.717625 42 H 8.834317 4.505982 2.589182 5.989970 6.016194 43 H 7.291852 2.556639 4.508652 5.761188 5.359204 44 H 4.094631 2.295682 6.138698 3.359559 2.079120 45 H 3.531225 3.836660 6.740423 2.705845 2.048156 46 H 4.207450 4.672459 5.544607 2.582480 5.136195 47 H 3.481163 4.401194 6.593690 3.918619 5.940823 48 H 4.619294 3.528198 4.881583 3.307351 5.218797 6 7 8 9 10 6 N 0.000000 7 N 2.258980 0.000000 8 N 4.480504 6.441990 0.000000 9 N 9.224653 11.339984 7.628576 0.000000 10 C 1.319566 1.359512 5.768383 10.033245 0.000000 11 C 2.201648 1.320677 5.661117 11.375140 2.088874 12 C 2.435536 3.602605 3.348234 10.005551 3.474997 13 C 3.281337 4.363600 2.969787 10.016400 4.256158 14 C 4.615378 5.856772 2.477441 10.048888 5.712137 15 C 5.708749 6.853089 3.164427 10.350754 6.722572 16 C 4.747934 6.427257 1.301709 8.885663 6.007062 17 C 6.097725 8.073937 2.308075 7.753215 7.414819 18 C 5.302767 7.402019 1.381215 6.860040 6.610621 19 C 8.298275 10.465089 6.488034 1.157928 9.188679 20 C 5.691639 7.916948 2.466481 5.385886 6.925948 21 C 6.609042 8.853569 3.731779 4.830893 7.807798 22 C 7.330645 9.584888 4.877066 3.508256 8.428319 23 C 7.241393 9.463787 5.082466 2.596092 8.246674 24 C 6.413957 8.592599 4.250738 3.508549 7.414295 25 C 5.583162 7.776663 2.869320 4.832098 6.709293 26 C 3.968028 4.256256 4.434182 11.372037 4.565719 27 C 4.310793 4.309653 5.216608 11.584954 4.639557 28 C 5.374702 4.839097 6.565072 12.913644 5.453173 29 C 6.067127 5.297853 7.223621 13.977414 6.132113 30 C 5.829044 5.250590 6.683875 13.809317 6.075729 31 C 4.846785 4.747584 5.348171 12.568941 5.340436 32 H 2.099629 2.152039 6.401136 9.770286 1.080738 33 H 3.229955 2.150801 6.133867 12.303251 3.150020 34 H 3.214947 4.976170 1.978430 8.181309 4.337829 35 H 5.108562 6.101360 3.321221 10.943638 6.142859 36 H 6.974052 8.972829 3.350902 7.706310 8.280163 37 H 6.979302 9.173168 4.068965 5.637106 8.202683 38 H 8.164835 10.402361 5.836391 3.487608 9.234803 39 H 6.665590 8.739025 4.893292 3.488197 7.545142 40 H 5.160112 7.246513 2.520736 5.647889 6.256719 41 H 4.110395 4.391743 4.985100 10.808756 4.448996 42 H 7.003629 6.004553 8.298712 14.987695 6.939940 43 H 6.625825 5.928434 7.431471 14.701760 6.849052 44 H 3.264248 3.971082 4.035053 10.905962 4.128823 45 H 2.521533 4.196618 2.733694 9.136876 3.756198 46 H 5.583383 6.871583 2.968367 9.612991 6.584743 47 H 6.623838 7.853609 3.464543 10.531360 7.699832 48 H 6.029626 6.830797 4.169426 11.308792 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525561 0.000000 13 C 3.339693 1.550137 0.000000 14 C 4.754988 2.547376 1.559965 0.000000 15 C 5.827260 3.914047 2.551047 1.534590 0.000000 16 C 5.435061 2.956848 2.518788 1.506663 2.483363 17 C 7.216232 4.762510 4.810598 3.914174 4.677945 18 C 6.680953 4.355699 4.268600 3.669741 4.344289 19 C 10.414920 8.933337 8.936905 8.922524 9.254857 20 C 7.408317 5.334130 5.287151 4.936552 5.475447 21 C 8.397391 6.367032 6.524166 6.143345 6.765240 22 C 9.284347 7.446935 7.594037 7.342818 7.879573 23 C 9.285580 7.636747 7.628386 7.536948 7.918354 24 C 8.402977 6.804587 6.607844 6.599982 6.859394 25 C 7.418493 5.607445 5.350859 5.237072 5.548751 26 C 3.205115 2.506570 1.523980 2.531172 3.006489 27 C 3.592934 3.568785 2.536968 3.623759 3.675417 28 C 4.221231 4.698801 3.806975 4.768887 4.683803 29 C 4.521289 5.054430 4.348113 5.121328 5.137421 30 C 4.214082 4.367921 3.843128 4.414490 4.679866 31 C 3.558426 3.090519 2.553827 3.112257 3.643516 32 H 3.132475 4.460901 5.181564 6.618778 7.568377 33 H 1.081515 2.856846 3.537770 4.810467 5.840028 34 H 4.349064 2.645343 1.931026 2.509580 3.071809 35 H 4.876850 2.762386 2.165313 1.092980 2.159899 36 H 8.138705 5.719057 5.868549 4.950108 5.679130 37 H 8.632689 6.514209 6.807147 6.304170 7.042535 38 H 10.123207 8.306603 8.554120 8.274250 8.860660 39 H 8.657988 7.269124 6.957043 7.080242 7.202059 40 H 6.865225 5.127045 4.638984 4.612760 4.771583 41 H 3.906415 3.820732 2.739676 3.875078 3.819057 42 H 5.344930 6.099450 5.431049 6.173116 6.106501 43 H 4.867166 5.044434 4.688196 5.085136 5.397058 44 H 2.736023 1.091207 2.188966 2.810536 4.234360 45 H 3.312021 1.091441 2.178588 2.765486 4.189008 46 H 6.001454 4.198236 2.769893 2.164882 1.091994 47 H 6.785700 4.710392 3.502151 2.169637 1.092015 48 H 5.788081 4.239785 2.812111 2.173149 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024270 2.501931 3.721212 1.401048 22 C 5.973089 4.402286 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939364 3.765108 2.454999 2.421155 25 C 4.155710 3.758878 2.487238 3.722135 1.400448 26 C 3.861016 6.236304 5.758790 10.319592 6.777491 27 C 4.886738 7.252566 6.585416 10.596410 7.417770 28 C 6.136788 8.537781 7.935464 11.943689 8.799125 29 C 6.574811 8.974323 8.560613 12.967940 9.573787 30 C 5.854492 8.179335 7.946958 12.750313 9.092489 31 C 4.506589 6.813966 6.585663 11.490556 7.752113 32 H 6.802842 8.040588 7.145077 9.019006 7.253757 33 H 5.688093 7.593599 7.199286 11.311598 8.078172 34 H 2.489304 4.244953 3.229118 7.127235 3.829827 35 H 2.120822 4.259106 4.328722 9.803632 5.703626 36 H 3.488730 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734899 2.724665 4.588569 2.160818 38 H 6.861872 5.068423 4.649416 2.673558 3.405615 39 H 6.185300 5.879613 4.636445 2.673580 3.405811 40 H 3.776288 4.027400 2.685771 4.597581 2.150695 41 H 4.924934 7.180512 6.337264 9.863901 6.984235 42 H 7.639948 10.041068 9.638725 13.993022 10.647200 43 H 6.488296 8.720021 8.631035 13.624696 9.850640 44 H 3.342944 5.069641 4.941445 9.816912 6.063106 45 H 2.571663 3.923287 3.505829 8.053136 4.429541 46 H 2.756883 4.791208 4.174082 8.553816 5.068561 47 H 2.695090 4.494785 4.395847 9.426866 5.581201 48 H 3.437679 5.711770 5.399159 10.229249 6.520962 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386972 0.000000 26 C 8.038230 9.086630 9.048523 7.955405 6.740446 27 C 8.739085 9.657149 9.422648 8.216003 7.123629 28 C 10.120994 11.043036 10.790871 9.565880 8.493982 29 C 10.854795 11.875914 11.752481 10.585790 9.433755 30 C 10.305448 11.423955 11.461817 10.391275 9.153597 31 C 8.942491 10.082150 10.175680 9.154096 7.887120 32 H 8.053721 8.509279 8.218851 7.431324 6.914376 33 H 9.089953 10.064609 10.129438 9.234959 8.168334 34 H 5.155044 6.041604 5.872915 4.756758 3.573846 35 H 6.798207 8.069752 8.394611 7.545763 6.169696 36 H 2.924856 4.245396 5.261186 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397695 3.875737 3.392123 2.145325 1.083807 41 H 8.326792 9.130190 8.762019 7.500300 6.509182 42 H 11.934094 12.945615 12.796062 11.610000 10.478191 43 H 11.013428 12.183990 12.307555 11.286141 10.016443 44 H 7.009666 8.170460 8.489886 7.733038 6.498172 45 H 5.364817 6.456172 6.741736 6.029322 4.846824 46 H 6.425367 7.411023 7.280294 6.125206 4.893817 47 H 6.780580 7.934225 8.075883 7.110688 5.798439 48 H 7.825663 8.926495 8.915884 7.805301 6.523480 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533425 5.463462 6.245032 7.015357 7.070337 33 H 3.044857 3.539188 3.907212 3.884176 3.429534 34 H 3.199745 3.616811 5.002702 5.884059 5.638977 35 H 2.742978 4.022199 4.969737 5.021722 4.065979 36 H 7.287353 8.326553 9.605323 10.008485 9.167021 37 H 8.326556 9.166206 10.530174 11.147886 10.474821 38 H 10.060552 10.676082 12.062202 12.863687 12.365118 39 H 8.192031 8.270402 9.572148 10.686484 10.632251 40 H 5.930986 6.198366 7.549185 8.540894 8.353813 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907484 3.405920 2.145285 1.083292 2.165903 43 H 3.410215 3.874690 3.380777 2.166444 1.083593 44 H 2.746510 3.990514 4.917607 4.969252 4.035047 45 H 3.457248 4.471183 5.688339 6.113786 5.417554 46 H 3.347478 3.694250 4.800357 5.516654 5.290018 47 H 4.007620 4.731018 5.656741 5.990205 5.435515 48 H 2.667859 3.178202 3.938759 4.281084 3.911020 31 32 33 34 35 31 C 0.000000 32 H 6.376334 0.000000 33 H 2.971969 4.165201 0.000000 34 H 4.434404 4.966592 4.925382 0.000000 35 H 2.796661 7.125234 4.720284 3.515149 0.000000 36 H 7.805745 8.861731 8.518014 5.285639 5.201916 37 H 9.093297 8.518614 9.254965 5.684052 6.805463 38 H 11.009704 9.277774 10.904874 7.065635 8.938849 39 H 9.467735 7.466790 9.520930 5.037355 8.088521 40 H 7.143624 6.520344 7.581471 2.783136 5.628326 41 H 3.371842 5.124903 4.128205 3.185748 4.516332 42 H 3.388286 7.773753 4.646191 6.937072 6.028481 43 H 2.134550 7.863595 3.942375 6.556769 4.534116 44 H 2.799709 5.165075 2.694318 3.631157 2.580021 45 H 4.099138 4.604468 3.798628 2.526109 3.094595 46 H 4.288511 7.319845 6.177231 2.624028 3.062933 47 H 4.442074 8.545898 6.759340 3.893939 2.514800 48 H 3.111724 7.776609 5.647119 3.725463 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709140 2.464189 0.000000 39 H 6.294405 4.960135 4.302289 0.000000 40 H 4.753685 4.298187 4.959724 2.479197 0.000000 41 H 8.257284 8.866591 10.172104 7.449977 5.536400 42 H 11.070697 12.230971 13.937730 11.671687 9.566003 43 H 9.655816 11.097096 13.091937 11.581370 9.260961 44 H 5.955654 7.009098 8.973047 8.261476 6.070510 45 H 4.829001 5.474594 7.277600 6.601110 4.538412 46 H 5.804412 6.861012 8.438242 6.353327 4.009179 47 H 5.388567 6.968900 8.867523 7.527435 5.132953 48 H 6.710734 8.105460 9.918207 8.070798 5.680638 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528861 0.000000 44 H 4.484835 5.966563 4.506739 0.000000 45 H 4.552391 7.169207 6.066720 1.778070 0.000000 46 H 3.522737 6.479664 6.126812 4.755437 4.377637 47 H 4.896001 6.910690 6.020163 4.915375 4.848565 48 H 3.518283 5.183635 4.622056 4.442286 4.752130 46 47 48 46 H 0.000000 47 H 1.776400 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358981 0.0722487 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8918382848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000072 0.000033 -0.000028 Rot= 1.000000 -0.000001 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2911 2776. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2429 2174. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000104 -0.000003077 -0.000001242 2 9 -0.000000998 -0.000001203 -0.000000166 3 9 0.000001059 0.000002871 0.000000844 4 8 0.000000785 0.000000727 0.000000528 5 7 -0.000002946 0.000000843 0.000000874 6 7 -0.000001563 0.000001426 0.000001372 7 7 -0.000002716 0.000001512 0.000001779 8 7 0.000000525 -0.000000771 -0.000000753 9 7 0.000001091 0.000001359 -0.000000056 10 6 -0.000002340 0.000002716 0.000001465 11 6 -0.000003036 0.000001105 0.000001484 12 6 -0.000000622 -0.000000575 -0.000000250 13 6 -0.000000888 -0.000000013 0.000000378 14 6 0.000001269 -0.000000530 -0.000000515 15 6 0.000001438 -0.000000843 -0.000000700 16 6 0.000000475 -0.000001849 -0.000000377 17 6 -0.000000053 -0.000002723 -0.000000942 18 6 0.000000456 -0.000001327 -0.000000923 19 6 0.000001339 0.000000700 0.000000195 20 6 0.000000489 -0.000000945 -0.000000433 21 6 0.000000226 -0.000001402 -0.000000628 22 6 0.000000243 -0.000000893 -0.000000659 23 6 0.000001047 0.000000118 0.000000005 24 6 0.000001029 0.000001012 -0.000000347 25 6 0.000001511 -0.000000088 -0.000000334 26 6 0.000000136 0.000000382 -0.000000203 27 6 0.000000694 0.000001236 0.000000628 28 6 0.000000141 0.000002033 0.000000558 29 6 0.000000392 0.000001218 0.000000242 30 6 -0.000000336 -0.000000004 0.000000407 31 6 -0.000000630 -0.000000195 -0.000000303 32 1 -0.000002753 0.000002875 0.000002038 33 1 -0.000002477 0.000001095 0.000000995 34 1 0.000000485 0.000000482 -0.000000079 35 1 0.000000062 -0.000001726 -0.000000790 36 1 0.000000063 -0.000003359 -0.000001322 37 1 -0.000000327 -0.000002238 -0.000000817 38 1 0.000000013 -0.000001303 -0.000000475 39 1 0.000001942 0.000001581 0.000000129 40 1 0.000001572 0.000000632 -0.000000233 41 1 0.000000754 0.000002096 0.000000605 42 1 0.000000123 0.000001473 0.000000654 43 1 -0.000000910 -0.000000454 0.000000104 44 1 -0.000002081 -0.000000874 -0.000000022 45 1 -0.000001585 -0.000000603 0.000000241 46 1 0.000002404 -0.000000140 -0.000000705 47 1 0.000002377 -0.000001636 -0.000001320 48 1 0.000002018 -0.000000717 -0.000000932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003359 RMS 0.000001270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000704 RMS 0.000000140 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 25 DE= -7.73D-12 DEPred=-8.62D-11 R= 8.97D-02 Trust test= 8.97D-02 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00249 0.00307 0.00391 0.00721 Eigenvalues --- 0.00832 0.01013 0.01287 0.01424 0.01635 Eigenvalues --- 0.01785 0.01844 0.01869 0.02088 0.02101 Eigenvalues --- 0.02151 0.02157 0.02186 0.02194 0.02201 Eigenvalues --- 0.02209 0.02213 0.02222 0.02231 0.02237 Eigenvalues --- 0.02248 0.02263 0.02275 0.02282 0.02345 Eigenvalues --- 0.02445 0.02491 0.02826 0.03552 0.04431 Eigenvalues --- 0.04787 0.05092 0.05098 0.05499 0.05561 Eigenvalues --- 0.05664 0.05957 0.06690 0.06947 0.07385 Eigenvalues --- 0.07943 0.08488 0.08653 0.09399 0.12699 Eigenvalues --- 0.14977 0.15246 0.15822 0.15958 0.15976 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16021 0.16034 0.16253 0.17134 0.17784 Eigenvalues --- 0.18825 0.19696 0.20957 0.21909 0.22008 Eigenvalues --- 0.22682 0.22906 0.23127 0.23539 0.23973 Eigenvalues --- 0.24589 0.24717 0.24807 0.24882 0.25020 Eigenvalues --- 0.25039 0.25196 0.25564 0.25939 0.26308 Eigenvalues --- 0.28085 0.29313 0.30034 0.30460 0.31086 Eigenvalues --- 0.33190 0.33850 0.34331 0.34570 0.34621 Eigenvalues --- 0.34702 0.34826 0.34943 0.35377 0.35412 Eigenvalues --- 0.35492 0.35503 0.35543 0.35573 0.35614 Eigenvalues --- 0.35662 0.35803 0.36071 0.36217 0.37401 Eigenvalues --- 0.38584 0.39374 0.39941 0.42038 0.42535 Eigenvalues --- 0.42963 0.43787 0.45799 0.45941 0.46360 Eigenvalues --- 0.46867 0.46950 0.47442 0.47529 0.47693 Eigenvalues --- 0.48052 0.49650 0.49979 0.51156 0.52468 Eigenvalues --- 0.52802 0.53710 0.54136 0.56015 0.60157 Eigenvalues --- 0.64999 0.67996 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.68539760D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67879 0.32121 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 -0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14316 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94483 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91955 0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13706 A41 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 0.00000 -0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 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-0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.169893D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963027 7.947590 6.664992 2 9 0 -2.011444 10.803140 2.889696 3 9 0 2.350544 9.529346 -0.057306 4 8 0 1.107035 8.410709 4.442327 5 7 0 1.134110 11.170801 5.057470 6 7 0 2.182733 10.901571 5.860797 7 7 0 2.701552 12.555827 4.412608 8 7 0 -0.483071 7.355938 6.490679 9 7 0 3.712677 4.224815 12.039276 10 6 0 3.095423 11.756251 5.439164 11 6 0 1.462029 12.153134 4.199041 12 6 0 -0.086772 10.392983 5.137941 13 6 0 -0.044983 9.172831 4.182742 14 6 0 -1.330238 8.307980 4.366147 15 6 0 -1.303565 7.079390 3.447003 16 6 0 -1.463256 7.860875 5.798781 17 6 0 -2.194678 7.256029 8.035876 18 6 0 -0.875994 7.013164 7.769691 19 6 0 2.938064 4.698139 11.320431 20 6 0 0.107473 6.424417 8.696819 21 6 0 -0.142962 6.372018 10.074306 22 6 0 0.779627 5.803783 10.938393 23 6 0 1.975753 5.285655 10.427628 24 6 0 2.242360 5.340097 9.055281 25 6 0 1.310136 5.907421 8.199250 26 6 0 0.061131 9.664453 2.744142 27 6 0 1.175354 9.353125 1.965879 28 6 0 1.265928 9.842408 0.671866 29 6 0 0.286747 10.640919 0.103431 30 6 0 -0.829754 10.957548 0.870860 31 6 0 -0.920161 10.467476 2.162841 32 1 0 4.075875 11.809072 5.890738 33 1 0 0.774295 12.537266 3.458002 34 1 0 0.973668 7.975177 5.303828 35 1 0 -2.195488 8.928269 4.118781 36 1 0 -2.751186 7.051562 8.938445 37 1 0 -1.057025 6.792620 10.479374 38 1 0 0.584443 5.766350 12.004032 39 1 0 3.171317 4.937283 8.667804 40 1 0 1.505749 5.947078 7.133980 41 1 0 1.965653 8.736311 2.373703 42 1 0 0.400126 11.002516 -0.911416 43 1 0 -1.629017 11.578353 0.483623 44 1 0 -0.935071 11.038170 4.903725 45 1 0 -0.171292 10.052973 6.171620 46 1 0 -0.415644 6.478947 3.655607 47 1 0 -2.191437 6.465217 3.611235 48 1 0 -1.283099 7.386014 2.398828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828306 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660485 4.226026 4.800455 0.000000 5 N 5.455250 3.837828 5.507724 2.827940 0.000000 6 N 5.987619 5.140841 6.077426 3.061630 1.348120 7 N 7.641763 5.253903 5.409522 4.441325 2.188839 8 N 2.555507 5.214039 7.458498 2.799415 4.384352 9 N 9.343821 12.639411 13.278582 9.056749 10.180439 10 C 7.260397 5.786907 5.977050 4.017465 2.082112 11 C 6.583968 3.949922 5.078407 3.767088 1.345142 12 C 4.072429 2.987841 5.803186 2.416292 1.449838 13 C 4.022160 2.863013 4.882997 1.405475 2.479374 14 C 2.842634 2.978216 5.882757 2.440626 3.840141 15 C 3.723310 3.831187 5.624498 2.928151 5.027475 16 C 1.734115 4.173752 7.184888 2.957816 4.272173 17 C 1.716956 6.252898 9.556496 5.014796 5.939459 18 C 2.539531 6.282318 8.831965 4.117874 5.355615 19 C 8.188707 11.525882 12.374920 8.027712 9.185548 20 C 3.984513 7.575335 9.555452 4.800539 6.068526 21 C 4.696660 8.645501 10.901186 6.118655 7.058887 22 C 6.071682 9.877508 11.715503 7.007291 7.969680 23 C 6.755359 10.156810 11.317386 6.807676 8.011361 24 C 6.293533 9.271145 10.029993 5.656586 7.155964 25 C 4.977565 7.949359 9.075875 4.519089 6.132286 26 C 5.240822 2.369253 3.620467 2.355764 2.961732 27 C 6.417429 3.621003 2.346359 2.650587 3.586584 28 C 7.575748 4.072216 1.343909 4.036259 4.584270 29 C 7.801868 3.615422 2.349614 4.946992 5.053841 30 C 6.868964 2.344340 3.607707 4.795094 4.629249 31 C 5.549098 1.353472 4.062838 3.679113 3.618505 32 H 8.065771 6.861020 6.599481 4.739280 3.123412 33 H 6.731827 3.330241 4.887692 4.255360 2.134242 34 H 4.165465 4.768259 5.749173 0.974504 3.209119 35 H 2.834438 2.249370 6.202210 3.358453 4.122658 36 H 2.452821 7.156041 10.634406 6.078505 6.864810 37 H 4.417727 8.637036 11.407140 6.614174 7.305244 38 H 6.771093 10.732147 12.757552 8.027771 8.818443 39 H 7.120631 9.729122 9.893850 5.846418 7.486086 40 H 4.918532 7.346151 8.078423 3.670619 5.633587 41 H 6.582486 4.511687 2.585895 2.263282 3.717635 42 H 8.834327 4.505982 2.589182 5.989971 6.016199 43 H 7.291869 2.556637 4.508652 5.761189 5.359202 44 H 4.094674 2.295676 6.138700 3.359559 2.079119 45 H 3.531266 3.836657 6.740428 2.705846 2.048157 46 H 4.207430 4.672455 5.544588 2.582475 5.136190 47 H 3.481122 4.401203 6.593684 3.918618 5.940823 48 H 4.619273 3.528199 4.881581 3.307360 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480488 6.441975 0.000000 9 N 9.224608 11.339938 7.628575 0.000000 10 C 1.319566 1.359512 5.768367 10.033195 0.000000 11 C 2.201648 1.320678 5.661105 11.375101 2.088874 12 C 2.435536 3.602604 3.348223 10.005525 3.474997 13 C 3.281330 4.363594 2.969781 10.016387 4.256149 14 C 4.615372 5.856764 2.477441 10.048887 5.712128 15 C 5.708742 6.853080 3.164436 10.350770 6.722561 16 C 4.747938 6.427260 1.301709 8.885662 6.007065 17 C 6.097759 8.073970 2.308075 7.753213 7.414855 18 C 5.302772 7.402023 1.381215 6.860040 6.610626 19 C 8.298235 10.465047 6.488033 1.157928 9.188635 20 C 5.691628 7.916937 2.466480 5.385885 6.925938 21 C 6.609037 8.853563 3.731776 4.830894 7.807794 22 C 7.330629 9.584871 4.877064 3.508256 8.428304 23 C 7.241360 9.463754 5.082465 2.596092 8.246638 24 C 6.413913 8.592557 4.250738 3.508548 7.414247 25 C 5.583128 7.776631 2.869321 4.832097 6.709257 26 C 3.968021 4.256248 4.434178 11.372025 4.565708 27 C 4.310787 4.309648 5.216603 11.584943 4.639546 28 C 5.374697 4.839092 6.565068 12.913634 5.453162 29 C 6.067122 5.297845 7.223618 13.977402 6.132102 30 C 5.829038 5.250581 6.683872 13.809304 6.075717 31 C 4.846779 4.747575 5.348168 12.568929 5.340426 32 H 2.099629 2.152039 6.401119 9.770230 1.080738 33 H 3.229956 2.150799 6.133862 12.303218 3.150019 34 H 3.214939 4.976163 1.978424 8.181298 4.337819 35 H 5.108557 6.101353 3.321219 10.943634 6.142852 36 H 6.974098 8.972875 3.350902 7.706307 8.280211 37 H 6.979310 9.173173 4.068961 5.637107 8.202693 38 H 8.164824 10.402348 5.836389 3.487610 9.234794 39 H 6.665532 8.738969 4.893293 3.488195 7.545078 40 H 5.160068 7.246473 2.520740 5.647889 6.256673 41 H 4.110389 4.391740 4.985095 10.808746 4.448985 42 H 7.003624 6.004546 8.298710 14.987683 6.939928 43 H 6.625819 5.928424 7.431467 14.701746 6.849042 44 H 3.264253 3.971083 4.035042 10.905937 4.128827 45 H 2.521540 4.196622 2.733679 9.136849 3.756205 46 H 5.583370 6.871566 2.968382 9.613014 6.584724 47 H 6.623830 7.853602 3.464549 10.531374 7.699821 48 H 6.029624 6.830792 4.169436 11.308810 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754986 2.547373 1.559964 0.000000 15 C 5.827259 3.914045 2.551046 1.534591 0.000000 16 C 5.435066 2.956854 2.518791 1.506664 2.483360 17 C 7.216262 4.762538 4.810609 3.914175 4.677931 18 C 6.680957 4.355704 4.268601 3.669741 4.344288 19 C 10.414885 8.933313 8.936893 8.922523 9.254872 20 C 7.408308 5.334122 5.287146 4.936551 5.475453 21 C 8.397383 6.367026 6.524162 6.143342 6.765244 22 C 9.284330 7.446922 7.594030 7.342816 7.879580 23 C 9.285551 7.636727 7.628376 7.536947 7.918367 24 C 8.402943 6.804563 6.607831 6.599982 6.859410 25 C 7.418468 5.607426 5.350849 5.237073 5.548765 26 C 3.205118 2.506572 1.523982 2.531171 3.006486 27 C 3.592944 3.568788 2.536969 3.623756 3.675410 28 C 4.221241 4.698804 3.806976 4.768885 4.683796 29 C 4.521295 5.054432 4.348115 5.121327 5.137417 30 C 4.214082 4.367921 3.843129 4.414491 4.679863 31 C 3.558424 3.090518 2.553829 3.112257 3.643514 32 H 3.132476 4.460902 5.181552 6.618767 7.568362 33 H 1.081515 2.856848 3.537779 4.810472 5.840037 34 H 4.349065 2.645342 1.931025 2.509579 3.071811 35 H 4.876846 2.762382 2.165311 1.092980 2.159899 36 H 8.138745 5.719093 5.868563 4.950110 5.679112 37 H 8.632689 6.514209 6.807145 6.304166 7.042533 38 H 10.123193 8.306592 8.554114 8.274247 8.860665 39 H 8.657945 7.269095 6.957028 7.080244 7.202080 40 H 6.865196 5.127023 4.638972 4.612763 4.771601 41 H 3.906427 3.820735 2.739676 3.875074 3.819050 42 H 5.344935 6.099452 5.431051 6.173116 6.106496 43 H 4.867163 5.044432 4.688196 5.085136 5.397056 44 H 2.736021 1.091208 2.188964 2.810531 4.234355 45 H 3.312021 1.091441 2.178587 2.765482 4.189006 46 H 6.001447 4.198231 2.769886 2.164881 1.091995 47 H 6.785700 4.710391 3.502150 2.169638 1.092015 48 H 5.788085 4.239788 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608793 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715929 3.024271 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263962 1.438164 2.789794 24 C 5.539919 4.939361 3.765107 2.454999 2.421154 25 C 4.155711 3.758876 2.487238 3.722135 1.400448 26 C 3.861018 6.236315 5.758791 10.319581 6.777488 27 C 4.886738 7.252571 6.585415 10.596400 7.417766 28 C 6.136788 8.537786 7.935463 11.943680 8.799122 29 C 6.574813 8.974332 8.560615 12.967930 9.573784 30 C 5.854495 8.179346 7.946960 12.750302 9.092486 31 C 4.506593 6.813980 6.585666 11.490545 7.752111 32 H 6.802844 8.040625 7.145082 9.018956 7.253745 33 H 5.688103 7.593628 7.199293 11.311569 8.078166 34 H 2.489305 4.244959 3.229118 7.127226 3.829822 35 H 2.120823 4.259110 4.328722 9.803628 5.703624 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818106 2.734902 2.724664 4.588569 2.160818 38 H 6.861869 5.068424 4.649415 2.673559 3.405615 39 H 6.185301 5.879611 4.636445 2.673580 3.405811 40 H 3.776290 4.027397 2.685772 4.597581 2.150696 41 H 4.924932 7.180514 6.337261 9.863892 6.984231 42 H 7.639950 10.041076 9.638726 13.993012 10.647197 43 H 6.488299 8.720033 8.631036 13.624683 9.850637 44 H 3.342949 5.069672 4.941450 9.816888 6.063100 45 H 2.571667 3.923319 3.505834 8.053111 4.429532 46 H 2.756883 4.791197 4.174086 8.553839 5.068573 47 H 2.695081 4.494757 4.395839 9.426879 5.581202 48 H 3.437678 5.711758 5.399160 10.229267 6.520970 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038226 9.086625 9.048514 7.955394 6.740438 27 C 8.739082 9.657144 9.422640 8.215992 7.123620 28 C 10.120991 11.043032 10.790864 9.565870 8.493974 29 C 10.854792 11.875909 11.752474 10.585781 9.433748 30 C 10.305445 11.423949 11.461808 10.391265 9.153590 31 C 8.942488 10.082144 10.175672 9.154086 7.887113 32 H 8.053719 8.509264 8.218811 7.431269 6.914335 33 H 9.089946 10.064595 10.129415 9.234933 8.168317 34 H 5.155041 6.041600 5.872907 4.756746 3.573835 35 H 6.798202 8.069747 8.394607 7.545761 6.169695 36 H 2.924858 4.245396 5.261183 5.279987 4.283666 37 H 1.084665 2.135835 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392124 2.145325 1.083807 41 H 8.326790 9.130186 8.762011 7.500288 6.509172 42 H 11.934092 12.945610 12.796055 11.609990 10.478184 43 H 11.013423 12.183983 12.307545 11.286130 10.016436 44 H 7.009660 8.170448 8.489866 7.733016 6.498155 45 H 5.364810 6.456158 6.741715 6.029296 4.846804 46 H 6.425378 7.411038 7.280315 6.125230 4.893837 47 H 6.780577 7.934227 8.075894 7.110703 5.798451 48 H 7.825667 8.926504 8.915899 7.805319 6.523496 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391323 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533410 5.463444 6.245013 7.015340 7.070322 33 H 3.044873 3.539214 3.907239 3.884197 3.429546 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742978 4.022197 4.969736 5.021723 4.065980 36 H 7.287366 8.326559 9.605329 10.008496 9.167036 37 H 8.326555 9.166205 10.530173 11.147885 10.474819 38 H 10.060548 10.676078 12.062199 12.863683 12.365112 39 H 8.192019 8.270389 9.572136 10.686472 10.632239 40 H 5.930976 6.198354 7.549174 8.540886 8.353805 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990515 4.917608 4.969252 4.035045 45 H 3.457249 4.471186 5.688342 6.113788 5.417554 46 H 3.347466 3.694233 4.800340 5.516640 5.290007 47 H 4.007620 4.731014 5.656737 5.990206 5.435519 48 H 2.667861 3.178201 3.938757 4.281083 3.911018 31 32 33 34 35 31 C 0.000000 32 H 6.376321 0.000000 33 H 2.971978 4.165201 0.000000 34 H 4.434404 4.966578 4.925391 0.000000 35 H 2.796662 7.125226 4.720286 3.515149 0.000000 36 H 7.805763 8.861782 8.518052 5.285645 5.201921 37 H 9.093296 8.518629 9.254964 5.684051 6.805456 38 H 11.009698 9.277766 10.904860 7.065631 8.938843 39 H 9.467723 7.466714 9.520898 5.037340 8.088521 40 H 7.143617 6.520290 7.581452 2.783120 5.628328 41 H 3.371842 5.124884 4.128231 3.185748 4.516330 42 H 3.388286 7.773735 4.646210 6.937073 6.028483 43 H 2.134549 7.863582 3.942379 6.556769 4.534117 44 H 2.799706 5.165081 2.694315 3.631156 2.580014 45 H 4.099138 4.604477 3.798627 2.526110 3.094588 46 H 4.288502 7.319821 6.177234 2.624028 3.062932 47 H 4.442078 8.545883 6.759350 3.893936 2.514805 48 H 3.111723 7.776598 5.647133 3.725472 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709141 2.464189 0.000000 39 H 6.294399 4.960136 4.302289 0.000000 40 H 4.753680 4.298188 4.959725 2.479197 0.000000 41 H 8.257286 8.866590 10.172101 7.449963 5.536386 42 H 11.070708 12.230970 13.937726 11.671675 9.565995 43 H 9.655833 11.097093 13.091929 11.581358 9.260954 44 H 5.955694 7.009097 8.973036 8.261449 6.070491 45 H 4.829041 5.474593 7.277588 6.601080 4.538389 46 H 5.804396 6.861017 8.438256 6.353356 4.009203 47 H 5.388533 6.968890 8.867523 7.527457 5.132970 48 H 6.710717 8.105459 9.918214 8.070822 5.680658 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484836 5.966564 4.506735 0.000000 45 H 4.552395 7.169209 6.066718 1.778070 0.000000 46 H 3.522718 6.479650 6.126802 4.755430 4.377635 47 H 4.895993 6.910691 6.020169 4.915372 4.848561 48 H 3.518284 5.183633 4.622053 4.442283 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722489 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919913674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2123 325. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000103 -0.000002922 -0.000001223 2 9 -0.000001000 -0.000001341 -0.000000248 3 9 0.000001061 0.000002881 0.000000893 4 8 0.000000393 0.000000772 0.000000206 5 7 -0.000001744 0.000000664 0.000000886 6 7 -0.000002180 0.000001405 0.000001015 7 7 -0.000002811 0.000002303 0.000001645 8 7 0.000000580 -0.000000900 -0.000000638 9 7 0.000001300 0.000001243 0.000000178 10 6 -0.000002752 0.000002150 0.000001775 11 6 -0.000002580 0.000001209 0.000001229 12 6 -0.000001538 -0.000000280 0.000000362 13 6 -0.000000034 0.000000162 -0.000000065 14 6 0.000000374 -0.000001242 -0.000000621 15 6 0.000001941 -0.000000875 -0.000000904 16 6 0.000000479 -0.000001496 -0.000000834 17 6 0.000000162 -0.000002557 -0.000001174 18 6 0.000000370 -0.000001584 -0.000000588 19 6 0.000001191 0.000000715 0.000000052 20 6 0.000000705 -0.000000940 -0.000000627 21 6 0.000000187 -0.000001481 -0.000000609 22 6 0.000000394 -0.000000887 -0.000000430 23 6 0.000000886 0.000000271 -0.000000330 24 6 0.000001457 0.000000670 0.000000020 25 6 0.000001125 0.000000254 -0.000000254 26 6 -0.000000088 0.000000413 0.000000256 27 6 0.000000456 0.000001539 0.000000455 28 6 0.000000558 0.000001823 0.000000671 29 6 0.000000007 0.000001171 0.000000495 30 6 -0.000000441 0.000000115 0.000000095 31 6 -0.000000347 -0.000000329 0.000000140 32 1 -0.000002794 0.000002964 0.000002000 33 1 -0.000002607 0.000000767 0.000001027 34 1 0.000000557 0.000000586 0.000000101 35 1 0.000000118 -0.000001749 -0.000000744 36 1 0.000000044 -0.000003254 -0.000001377 37 1 -0.000000275 -0.000002287 -0.000000875 38 1 0.000000056 -0.000001299 -0.000000566 39 1 0.000001813 0.000001582 0.000000146 40 1 0.000001517 0.000000575 -0.000000196 41 1 0.000000894 0.000002006 0.000000585 42 1 0.000000119 0.000001509 0.000000575 43 1 -0.000000794 -0.000000467 0.000000025 44 1 -0.000001786 -0.000000874 0.000000108 45 1 -0.000001486 -0.000000568 0.000000151 46 1 0.000002221 -0.000000205 -0.000000727 47 1 0.000002262 -0.000001623 -0.000001307 48 1 0.000001932 -0.000000593 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003254 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000041 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= -2.50D-11 DEPred=-4.17D-11 R= 6.00D-01 Trust test= 6.00D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00111 0.00280 0.00337 0.00438 0.00716 Eigenvalues --- 0.00878 0.00998 0.01244 0.01338 0.01630 Eigenvalues --- 0.01753 0.01809 0.01871 0.02093 0.02101 Eigenvalues --- 0.02151 0.02156 0.02186 0.02192 0.02202 Eigenvalues --- 0.02209 0.02213 0.02221 0.02229 0.02235 Eigenvalues --- 0.02246 0.02265 0.02272 0.02280 0.02343 Eigenvalues --- 0.02437 0.02490 0.02789 0.03564 0.04466 Eigenvalues --- 0.04785 0.05010 0.05141 0.05537 0.05573 Eigenvalues --- 0.05665 0.05928 0.06698 0.06916 0.07268 Eigenvalues --- 0.07907 0.08530 0.08671 0.09447 0.12733 Eigenvalues --- 0.15278 0.15609 0.15835 0.15956 0.15979 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16024 0.16041 0.16245 0.17341 0.17787 Eigenvalues --- 0.19025 0.19600 0.21155 0.21955 0.22016 Eigenvalues --- 0.22874 0.22924 0.23095 0.23566 0.23988 Eigenvalues --- 0.24630 0.24714 0.24863 0.24955 0.25029 Eigenvalues --- 0.25094 0.25194 0.25597 0.25955 0.26550 Eigenvalues --- 0.28021 0.29368 0.30201 0.30539 0.31096 Eigenvalues --- 0.33193 0.33867 0.34403 0.34577 0.34613 Eigenvalues --- 0.34691 0.34791 0.34945 0.35379 0.35415 Eigenvalues --- 0.35492 0.35499 0.35543 0.35574 0.35619 Eigenvalues --- 0.35661 0.35797 0.36079 0.36298 0.37263 Eigenvalues --- 0.38707 0.39428 0.39983 0.42063 0.42552 Eigenvalues --- 0.43032 0.43806 0.45807 0.45941 0.46437 Eigenvalues --- 0.46846 0.46967 0.47471 0.47610 0.47675 Eigenvalues --- 0.48036 0.49464 0.50076 0.51293 0.52443 Eigenvalues --- 0.52995 0.53699 0.54138 0.56090 0.60204 Eigenvalues --- 0.64961 0.68099 1.29922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-2.53082533D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70411 0.29589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 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2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.823789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947601 6.664997 2 9 0 -2.011444 10.803139 2.889696 3 9 0 2.350540 9.529343 -0.057310 4 8 0 1.107033 8.410707 4.442325 5 7 0 1.134115 11.170798 5.057466 6 7 0 2.182731 10.901572 5.860803 7 7 0 2.701562 12.555820 4.412610 8 7 0 -0.483072 7.355940 6.490681 9 7 0 3.712678 4.224811 12.039274 10 6 0 3.095424 11.756250 5.439174 11 6 0 1.462041 12.153127 4.199035 12 6 0 -0.086771 10.392984 5.137936 13 6 0 -0.044984 9.172831 4.182739 14 6 0 -1.330240 8.307981 4.366148 15 6 0 -1.303570 7.079391 3.447006 16 6 0 -1.463255 7.860879 5.798783 17 6 0 -2.194676 7.256040 8.035880 18 6 0 -0.875993 7.013169 7.769694 19 6 0 2.938066 4.698136 11.320430 20 6 0 0.107474 6.424419 8.696820 21 6 0 -0.142972 6.371994 10.074305 22 6 0 0.779617 5.803758 10.938390 23 6 0 1.975754 5.285654 10.427628 24 6 0 2.242371 5.340120 9.055284 25 6 0 1.310146 5.907446 8.199254 26 6 0 0.061129 9.664451 2.744140 27 6 0 1.175352 9.353122 1.965875 28 6 0 1.265924 9.842404 0.671863 29 6 0 0.286743 10.640915 0.103428 30 6 0 -0.829757 10.957545 0.870858 31 6 0 -0.920163 10.467474 2.162840 32 1 0 4.075872 11.809074 5.890755 33 1 0 0.774313 12.537253 3.457987 34 1 0 0.973667 7.975178 5.303827 35 1 0 -2.195489 8.928271 4.118783 36 1 0 -2.751183 7.051578 8.938451 37 1 0 -1.057044 6.792578 10.479373 38 1 0 0.584425 5.766306 12.004027 39 1 0 3.171337 4.937324 8.667808 40 1 0 1.505769 5.947121 7.133986 41 1 0 1.965651 8.736309 2.373699 42 1 0 0.400121 11.002512 -0.911419 43 1 0 -1.629021 11.578350 0.483621 44 1 0 -0.935066 11.038175 4.903716 45 1 0 -0.171293 10.052978 6.171616 46 1 0 -0.415650 6.478945 3.655611 47 1 0 -2.191443 6.465221 3.611238 48 1 0 -1.283103 7.386014 2.398831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828302 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660484 4.226025 4.800456 0.000000 5 N 5.455246 3.837831 5.507722 2.827938 0.000000 6 N 5.987610 5.140843 6.077437 3.061635 1.348120 7 N 7.641758 5.253912 5.409525 4.441325 2.188839 8 N 2.555507 5.214038 7.458500 2.799416 4.384352 9 N 9.343823 12.639412 13.278585 9.056751 10.180440 10 C 7.260389 5.786913 5.977065 4.017470 2.082112 11 C 6.583966 3.949928 5.078400 3.767084 1.345142 12 C 4.072426 2.987838 5.803184 2.416292 1.449839 13 C 4.022158 2.863011 4.882997 1.405475 2.479374 14 C 2.842634 2.978214 5.882759 2.440626 3.840141 15 C 3.723311 3.831185 5.624501 2.928151 5.027475 16 C 1.734115 4.173750 7.184889 2.957815 4.272171 17 C 1.716956 6.252895 9.556497 5.014796 5.939456 18 C 2.539531 6.282317 8.831968 4.117875 5.355614 19 C 8.188708 11.525883 12.374923 8.027714 9.185549 20 C 3.984514 7.575334 9.555454 4.800540 6.068526 21 C 4.696660 8.645509 10.901196 6.118664 7.058905 22 C 6.071682 9.877515 11.715511 7.007299 7.969696 23 C 6.755360 10.156811 11.317388 6.807678 8.011361 24 C 6.293534 9.271138 10.029988 5.656579 7.155948 25 C 4.977566 7.949350 9.075869 4.519080 6.132266 26 C 5.240820 2.369252 3.620467 2.355764 2.961733 27 C 6.417429 3.621003 2.346359 2.650588 3.586584 28 C 7.575747 4.072216 1.343909 4.036260 4.584269 29 C 7.801867 3.615422 2.349614 4.946992 5.053841 30 C 6.868962 2.344341 3.607707 4.795093 4.629250 31 C 5.549096 1.353472 4.062838 3.679113 3.618506 32 H 8.065761 6.861026 6.599502 4.739288 3.123412 33 H 6.731828 3.330248 4.887672 4.255351 2.134242 34 H 4.165464 4.768258 5.749174 0.974504 3.209116 35 H 2.834436 2.249368 6.202211 3.358453 4.122659 36 H 2.452820 7.156036 10.634407 6.078504 6.864806 37 H 4.417726 8.637052 11.407156 6.614190 7.305276 38 H 6.771092 10.732160 12.757565 8.027784 8.818470 39 H 7.120632 9.729110 9.893838 5.846404 7.486056 40 H 4.918534 7.346134 8.078409 3.670597 5.633548 41 H 6.582487 4.511687 2.585894 2.263284 3.717633 42 H 8.834326 4.505982 2.589182 5.989972 6.016200 43 H 7.291866 2.556638 4.508652 5.761189 5.359205 44 H 4.094677 2.295671 6.138694 3.359559 2.079119 45 H 3.531260 3.836652 6.740427 2.705849 2.048156 46 H 4.207430 4.672455 5.544594 2.582477 5.136191 47 H 3.481125 4.401199 6.593687 3.918618 5.940823 48 H 4.619274 3.528197 4.881583 3.307358 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480486 6.441974 0.000000 9 N 9.224607 11.339932 7.628576 0.000000 10 C 1.319566 1.359512 5.768364 10.033189 0.000000 11 C 2.201648 1.320678 5.661104 11.375099 2.088874 12 C 2.435536 3.602604 3.348225 10.005530 3.474997 13 C 3.281334 4.363596 2.969783 10.016389 4.256153 14 C 4.615373 5.856767 2.477441 10.048888 5.712131 15 C 5.708745 6.853083 3.164435 10.350769 6.722566 16 C 4.747934 6.427258 1.301709 8.885663 6.007062 17 C 6.097750 8.073965 2.308075 7.753215 7.414846 18 C 5.302767 7.402020 1.381215 6.860040 6.610620 19 C 8.298233 10.465042 6.488033 1.157928 9.188629 20 C 5.691624 7.916933 2.466480 5.385886 6.925932 21 C 6.609051 8.853579 3.731779 4.830894 7.807807 22 C 7.330643 9.584885 4.877066 3.508256 8.428316 23 C 7.241357 9.463749 5.082466 2.596092 8.246632 24 C 6.413892 8.592532 4.250736 3.508548 7.414221 25 C 5.583104 7.776605 2.869318 4.832098 6.709230 26 C 3.968029 4.256254 4.434179 11.372027 4.565718 27 C 4.310797 4.309652 5.216605 11.584945 4.639558 28 C 5.374707 4.839098 6.565070 12.913636 5.453176 29 C 6.067131 5.297854 7.223620 13.977404 6.132116 30 C 5.829045 5.250591 6.683873 13.809306 6.075729 31 C 4.846785 4.747584 5.348168 12.568930 5.340436 32 H 2.099629 2.152039 6.401116 9.770222 1.080738 33 H 3.229956 2.150799 6.133861 12.303217 3.150020 34 H 3.214940 4.976160 1.978425 8.181300 4.337819 35 H 5.108557 6.101357 3.321219 10.943635 6.142854 36 H 6.974086 8.972867 3.350902 7.706311 8.280199 37 H 6.979338 9.173205 4.068966 5.637106 8.202722 38 H 8.164848 10.402374 5.836392 3.487609 9.234817 39 H 6.665498 8.738928 4.893290 3.488196 7.545037 40 H 5.160024 7.246427 2.520733 5.647889 6.256626 41 H 4.110399 4.391741 4.985098 10.808749 4.448996 42 H 7.003633 6.004555 8.298711 14.987685 6.939943 43 H 6.625826 5.928435 7.431468 14.701748 6.849053 44 H 3.264251 3.971082 4.035048 10.905945 4.128825 45 H 2.521537 4.196620 2.733683 9.136857 3.756202 46 H 5.583375 6.871569 2.968381 9.613013 6.584731 47 H 6.623832 7.853604 3.464550 10.531375 7.699825 48 H 6.029627 6.830795 4.169436 11.308809 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339693 1.550136 0.000000 14 C 4.754986 2.547373 1.559964 0.000000 15 C 5.827258 3.914044 2.551046 1.534591 0.000000 16 C 5.435065 2.956854 2.518791 1.506664 2.483360 17 C 7.216260 4.762538 4.810609 3.914175 4.677931 18 C 6.680956 4.355706 4.268602 3.669742 4.344288 19 C 10.414883 8.933318 8.936896 8.922524 9.254871 20 C 7.408307 5.334126 5.287148 4.936552 5.475452 21 C 8.397401 6.367045 6.524173 6.143346 6.765241 22 C 9.284346 7.446939 7.594040 7.342819 7.879577 23 C 9.285550 7.636732 7.628378 7.536948 7.918367 24 C 8.402923 6.804554 6.607825 6.599980 6.859412 25 C 7.418446 5.607415 5.350842 5.237070 5.548768 26 C 3.205118 2.506570 1.523981 2.531171 3.006486 27 C 3.592940 3.568786 2.536969 3.623757 3.675412 28 C 4.221238 4.698801 3.806976 4.768885 4.683798 29 C 4.521295 5.054429 4.348114 5.121328 5.137418 30 C 4.214086 4.367918 3.843128 4.414490 4.679863 31 C 3.558429 3.090516 2.553827 3.112257 3.643514 32 H 3.132476 4.460902 5.181559 6.618770 7.568369 33 H 1.081515 2.856848 3.537775 4.810472 5.840033 34 H 4.349060 2.645343 1.931026 2.509579 3.071812 35 H 4.876849 2.762381 2.165311 1.092980 2.159899 36 H 8.138741 5.719091 5.868562 4.950109 5.679113 37 H 8.632723 6.514239 6.807163 6.304173 7.042529 38 H 10.123220 8.306616 8.554128 8.274252 8.860661 39 H 8.657911 7.269078 6.957016 7.080239 7.202083 40 H 6.865155 5.126997 4.638954 4.612757 4.771607 41 H 3.906420 3.820735 2.739677 3.875075 3.819053 42 H 5.344935 6.099450 5.431050 6.173116 6.106498 43 H 4.867169 5.044430 4.688195 5.085135 5.397055 44 H 2.736021 1.091208 2.188963 2.810533 4.234356 45 H 3.312021 1.091441 2.178587 2.765480 4.189005 46 H 6.001447 4.198232 2.769888 2.164881 1.091994 47 H 6.785700 4.710390 3.502150 2.169638 1.092015 48 H 5.788084 4.239785 2.812114 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024268 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939364 3.765107 2.454999 2.421154 25 C 4.155709 3.758879 2.487238 3.722135 1.400448 26 C 3.861018 6.236314 5.758793 10.319583 6.777489 27 C 4.886739 7.252572 6.585417 10.596402 7.417768 28 C 6.136789 8.537786 7.935465 11.943682 8.799124 29 C 6.574813 8.974331 8.560616 12.967932 9.573786 30 C 5.854494 8.179345 7.946961 12.750304 9.092487 31 C 4.506592 6.813978 6.585666 11.490546 7.752112 32 H 6.802840 8.040613 7.145075 9.018948 7.253737 33 H 5.688103 7.593630 7.199294 11.311569 8.078167 34 H 2.489304 4.244959 3.229119 7.127228 3.829823 35 H 2.120823 4.259109 4.328722 9.803629 5.703625 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734896 2.724664 4.588569 2.160818 38 H 6.861872 5.068421 4.649415 2.673559 3.405615 39 H 6.185298 5.879614 4.636445 2.673580 3.405811 40 H 3.776286 4.027402 2.685772 4.597581 2.150696 41 H 4.924934 7.180516 6.337264 9.863895 6.984233 42 H 7.639950 10.041075 9.638727 13.993014 10.647199 43 H 6.488299 8.720032 8.631037 13.624685 9.850638 44 H 3.342954 5.069676 4.941457 9.816897 6.063108 45 H 2.571666 3.923317 3.505837 8.053119 4.429538 46 H 2.756882 4.791197 4.174086 8.553837 5.068572 47 H 2.695083 4.494759 4.395840 9.426881 5.581203 48 H 3.437678 5.711759 5.399160 10.229266 6.520969 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086634 9.048516 7.955388 6.740430 27 C 8.739092 9.657153 9.422642 8.215986 7.123613 28 C 10.121001 11.043041 10.790866 9.565865 8.493967 29 C 10.854802 11.875918 11.752475 10.585775 9.433742 30 C 10.305454 11.423958 11.461810 10.391259 9.153582 31 C 8.942497 10.082152 10.175673 9.154079 7.887105 32 H 8.053730 8.509274 8.218803 7.431240 6.914305 33 H 9.089966 10.064612 10.129414 9.234915 8.168297 34 H 5.155050 6.041608 5.872908 4.756739 3.573826 35 H 6.798207 8.069751 8.394608 7.545758 6.169692 36 H 2.924853 4.245394 5.261186 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326800 9.130195 8.762014 7.500283 6.509166 42 H 11.934101 12.945619 12.796057 11.609984 10.478178 43 H 11.013433 12.183992 12.307546 11.286124 10.016429 44 H 7.009682 8.170469 8.489875 7.733011 6.498148 45 H 5.364832 6.456178 6.741722 6.029290 4.846794 46 H 6.425373 7.411033 7.280313 6.125232 4.893840 47 H 6.780572 7.934223 8.075895 7.110710 5.798459 48 H 7.825665 8.926501 8.915898 7.805320 6.523497 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393300 1.384760 32 H 5.533422 5.463460 6.245033 7.015358 7.070337 33 H 3.044865 3.539198 3.907222 3.884185 3.429542 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022198 4.969737 5.021724 4.065980 36 H 7.287365 8.326559 9.605329 10.008495 9.167034 37 H 8.326571 9.166221 10.530189 11.147901 10.474835 38 H 10.060561 10.676092 12.062213 12.863697 12.365125 39 H 8.192006 8.270376 9.572123 10.686460 10.632226 40 H 5.930959 6.198337 7.549158 8.540870 8.353789 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746505 3.990510 4.917602 4.969245 4.035038 45 H 3.457248 4.471186 5.688341 6.113786 5.417550 46 H 3.347468 3.694237 4.800344 5.516644 5.290009 47 H 4.007619 4.731015 5.656739 5.990206 5.435518 48 H 2.667859 3.178202 3.938758 4.281083 3.911018 31 32 33 34 35 31 C 0.000000 32 H 6.376333 0.000000 33 H 2.971977 4.165201 0.000000 34 H 4.434404 4.966580 4.925383 0.000000 35 H 2.796662 7.125229 4.720289 3.515148 0.000000 36 H 7.805760 8.861767 8.518054 5.285645 5.201920 37 H 9.093312 8.518655 9.255000 5.684066 6.805464 38 H 11.009711 9.277788 10.904888 7.065643 8.938849 39 H 9.467710 7.466669 9.520865 5.037328 8.088517 40 H 7.143601 6.520241 7.581414 2.783097 5.628322 41 H 3.371842 5.124900 4.128214 3.185750 4.516332 42 H 3.388286 7.773755 4.646199 6.937074 6.028483 43 H 2.134549 7.863596 3.942380 6.556769 4.534116 44 H 2.799701 5.165078 2.694317 3.631157 2.580015 45 H 4.099134 4.604473 3.798628 2.526112 3.094585 46 H 4.288504 7.319830 6.177230 2.624029 3.062932 47 H 4.442076 8.545888 6.759347 3.893938 2.514803 48 H 3.111722 7.776607 5.647127 3.725471 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709136 2.464189 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866607 10.172115 7.449951 5.536370 42 H 11.070706 12.230986 13.937739 11.671663 9.565980 43 H 9.655831 11.097109 13.091942 11.581346 9.260939 44 H 5.955697 7.009132 8.973064 8.261435 6.070470 45 H 4.829038 5.474626 7.277615 6.601065 4.538364 46 H 5.804397 6.861011 8.438249 6.353360 4.009211 47 H 5.388536 6.968880 8.867515 7.527468 5.132987 48 H 6.710718 8.105457 9.918211 8.070823 5.680661 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966556 4.506728 0.000000 45 H 4.552397 7.169206 6.066714 1.778070 0.000000 46 H 3.522724 6.479653 6.126804 4.755432 4.377636 47 H 4.895996 6.910691 6.020166 4.915373 4.848560 48 H 3.518285 5.183634 4.622053 4.442281 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722489 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919955898 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000021 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3142. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000136 -0.000002906 -0.000001221 2 9 -0.000001091 -0.000001292 -0.000000307 3 9 0.000000929 0.000002887 0.000000988 4 8 0.000000414 0.000000944 0.000000205 5 7 -0.000002276 0.000000708 0.000000925 6 7 -0.000002085 0.000001412 0.000001297 7 7 -0.000003070 0.000002292 0.000001938 8 7 0.000000644 -0.000000842 -0.000000470 9 7 0.000001383 0.000001211 0.000000244 10 6 -0.000002444 0.000002183 0.000001303 11 6 -0.000002263 0.000001146 0.000001038 12 6 -0.000001195 -0.000000042 0.000000351 13 6 -0.000000079 -0.000000301 0.000000224 14 6 0.000000465 -0.000000975 -0.000000627 15 6 0.000001768 -0.000000967 -0.000000932 16 6 0.000000523 -0.000001598 -0.000000631 17 6 0.000000191 -0.000002672 -0.000001152 18 6 0.000000520 -0.000001454 -0.000001012 19 6 0.000000930 0.000000866 -0.000000206 20 6 0.000000502 -0.000000880 -0.000000481 21 6 0.000000163 -0.000001470 -0.000000565 22 6 0.000000269 -0.000000814 -0.000000400 23 6 0.000001096 0.000000141 -0.000000081 24 6 0.000001385 0.000000738 -0.000000241 25 6 0.000001402 0.000000115 -0.000000303 26 6 0.000000097 0.000000407 0.000000199 27 6 0.000000490 0.000001445 0.000000471 28 6 0.000000688 0.000001866 0.000000373 29 6 -0.000000030 0.000001164 0.000000616 30 6 -0.000000429 0.000000121 0.000000122 31 6 -0.000000466 -0.000000177 -0.000000190 32 1 -0.000002845 0.000002883 0.000002014 33 1 -0.000002620 0.000000829 0.000001110 34 1 0.000000502 0.000000572 0.000000074 35 1 0.000000141 -0.000001813 -0.000000730 36 1 0.000000006 -0.000003321 -0.000001346 37 1 -0.000000248 -0.000002284 -0.000000856 38 1 0.000000027 -0.000001279 -0.000000539 39 1 0.000001851 0.000001570 0.000000128 40 1 0.000001524 0.000000549 -0.000000153 41 1 0.000000865 0.000001985 0.000000637 42 1 0.000000148 0.000001497 0.000000585 43 1 -0.000000803 -0.000000458 0.000000065 44 1 -0.000001824 -0.000000968 0.000000224 45 1 -0.000001563 -0.000000590 0.000000174 46 1 0.000002277 -0.000000207 -0.000000713 47 1 0.000002326 -0.000001609 -0.000001318 48 1 0.000001940 -0.000000613 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000067 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= -1.46D-11 DEPred=-7.82D-12 R= 1.86D+00 Trust test= 1.86D+00 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00256 0.00289 0.00392 0.00695 Eigenvalues --- 0.00854 0.01008 0.01305 0.01373 0.01638 Eigenvalues --- 0.01780 0.01829 0.01874 0.02088 0.02100 Eigenvalues --- 0.02151 0.02157 0.02187 0.02192 0.02202 Eigenvalues --- 0.02208 0.02213 0.02221 0.02228 0.02235 Eigenvalues --- 0.02246 0.02264 0.02272 0.02280 0.02337 Eigenvalues --- 0.02469 0.02494 0.02781 0.03582 0.04441 Eigenvalues --- 0.04797 0.05052 0.05103 0.05533 0.05564 Eigenvalues --- 0.05666 0.05941 0.06686 0.06919 0.07440 Eigenvalues --- 0.08073 0.08439 0.08675 0.09439 0.12788 Eigenvalues --- 0.15143 0.15404 0.15874 0.15965 0.15977 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16022 0.16041 0.16252 0.17337 0.17787 Eigenvalues --- 0.18846 0.19674 0.21165 0.21918 0.22018 Eigenvalues --- 0.22783 0.22904 0.23082 0.23551 0.24033 Eigenvalues --- 0.24602 0.24657 0.24869 0.24927 0.25025 Eigenvalues --- 0.25068 0.25161 0.25533 0.25943 0.26563 Eigenvalues --- 0.28143 0.29339 0.30219 0.30457 0.31094 Eigenvalues --- 0.33189 0.33888 0.34184 0.34562 0.34613 Eigenvalues --- 0.34706 0.34804 0.34959 0.35378 0.35418 Eigenvalues --- 0.35492 0.35501 0.35545 0.35573 0.35616 Eigenvalues --- 0.35634 0.35793 0.36089 0.36223 0.37274 Eigenvalues --- 0.38716 0.39365 0.39963 0.42071 0.42549 Eigenvalues --- 0.42960 0.43831 0.45811 0.46004 0.46433 Eigenvalues --- 0.46906 0.46964 0.47507 0.47584 0.47725 Eigenvalues --- 0.48044 0.49778 0.50042 0.51188 0.52544 Eigenvalues --- 0.52921 0.53668 0.54151 0.56020 0.60178 Eigenvalues --- 0.64935 0.67926 1.30013 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-5.00488887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55896823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.361523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947556 6.664980 2 9 0 -2.011440 10.803150 2.889706 3 9 0 2.350534 9.529345 -0.057312 4 8 0 1.107029 8.410696 4.442319 5 7 0 1.134124 11.170785 5.057471 6 7 0 2.182746 10.901545 5.860796 7 7 0 2.701574 12.555804 4.412614 8 7 0 -0.483073 7.355943 6.490680 9 7 0 3.712690 4.224860 12.039289 10 6 0 3.095440 11.756222 5.439167 11 6 0 1.462048 12.153119 4.199046 12 6 0 -0.086765 10.392976 5.137942 13 6 0 -0.044985 9.172827 4.182740 14 6 0 -1.330245 8.307983 4.366146 15 6 0 -1.303584 7.079398 3.446995 16 6 0 -1.463260 7.860870 5.798778 17 6 0 -2.194688 7.255998 8.035864 18 6 0 -0.875999 7.013155 7.769687 19 6 0 2.938074 4.698174 11.320441 20 6 0 0.107472 6.424418 8.696818 21 6 0 -0.142974 6.372003 10.074302 22 6 0 0.779619 5.803779 10.938392 23 6 0 1.975759 5.285679 10.427634 24 6 0 2.242376 5.340136 9.055290 25 6 0 1.310148 5.907449 8.199255 26 6 0 0.061127 9.664453 2.744142 27 6 0 1.175348 9.353122 1.965875 28 6 0 1.265921 9.842410 0.671864 29 6 0 0.286743 10.640928 0.103434 30 6 0 -0.829755 10.957560 0.870867 31 6 0 -0.920161 10.467484 2.162847 32 1 0 4.075892 11.809037 5.890740 33 1 0 0.774316 12.537257 3.458008 34 1 0 0.973665 7.975171 5.303823 35 1 0 -2.195492 8.928279 4.118788 36 1 0 -2.751199 7.051518 8.938429 37 1 0 -1.057049 6.792584 10.479367 38 1 0 0.584427 5.766334 12.004030 39 1 0 3.171344 4.937343 8.667817 40 1 0 1.505770 5.947118 7.133987 41 1 0 1.965644 8.736303 2.373694 42 1 0 0.400121 11.002528 -0.911412 43 1 0 -1.629015 11.578371 0.483634 44 1 0 -0.935058 11.038171 4.903727 45 1 0 -0.171286 10.052965 6.171621 46 1 0 -0.415666 6.478948 3.655592 47 1 0 -2.191460 6.465231 3.611227 48 1 0 -1.283120 7.386028 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828318 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660490 4.226026 4.800455 0.000000 5 N 5.455276 3.837829 5.507721 2.827940 0.000000 6 N 5.987642 5.140841 6.077425 3.061630 1.348120 7 N 7.641789 5.253907 5.409522 4.441326 2.188839 8 N 2.555507 5.214034 7.458499 2.799412 4.384340 9 N 9.343822 12.639400 13.278584 9.056745 10.180406 10 C 7.260422 5.786910 5.977052 4.017466 2.082112 11 C 6.583995 3.949925 5.078404 3.767088 1.345142 12 C 4.072454 2.987839 5.803184 2.416292 1.449839 13 C 4.022169 2.863012 4.882997 1.405475 2.479373 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723294 3.831182 5.624499 2.928152 5.027475 16 C 1.734116 4.173753 7.184889 2.957816 4.272175 17 C 1.716956 6.252904 9.556498 5.014801 5.939476 18 C 2.539531 6.282317 8.831967 4.117875 5.355614 19 C 8.188708 11.525872 12.374922 8.027708 9.185517 20 C 3.984514 7.575330 9.555453 4.800538 6.068514 21 C 4.696660 8.645499 10.901193 6.118661 7.058887 22 C 6.071682 9.877504 11.715509 7.007295 7.969672 23 C 6.755359 10.156801 11.317388 6.807673 8.011334 24 C 6.293534 9.271133 10.029990 5.656576 7.155924 25 C 4.977566 7.949349 9.075871 4.519078 6.132251 26 C 5.240829 2.369252 3.620467 2.355764 2.961731 27 C 6.417434 3.621003 2.346359 2.650587 3.586582 28 C 7.575752 4.072216 1.343909 4.036259 4.584267 29 C 7.801873 3.615422 2.349614 4.946992 5.053839 30 C 6.868972 2.344341 3.607707 4.795093 4.629248 31 C 5.549107 1.353472 4.062838 3.679113 3.618504 32 H 8.065794 6.861023 6.599484 4.739282 3.123412 33 H 6.731853 3.330245 4.887686 4.255358 2.134242 34 H 4.165471 4.768258 5.749174 0.974504 3.209110 35 H 2.834438 2.249369 6.202213 3.358453 4.122657 36 H 2.452821 7.156049 10.634409 6.078510 6.864832 37 H 4.417726 8.637039 11.407150 6.614186 7.305260 38 H 6.771092 10.732145 12.757561 8.027778 8.818443 39 H 7.120632 9.729107 9.893842 5.846402 7.486032 40 H 4.918534 7.346138 8.078414 3.670597 5.633537 41 H 6.582490 4.511688 2.585894 2.263283 3.717632 42 H 8.834332 4.505982 2.589182 5.989971 6.016198 43 H 7.291877 2.556638 4.508652 5.761188 5.359202 44 H 4.094706 2.295673 6.138695 3.359559 2.079119 45 H 3.531294 3.836654 6.740427 2.705849 2.048157 46 H 4.207414 4.672452 5.544587 2.582477 5.136191 47 H 3.481097 4.401198 6.593685 3.918619 5.940823 48 H 4.619259 3.528192 4.881582 3.307361 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480473 6.441963 0.000000 9 N 9.224567 11.339892 7.628576 0.000000 10 C 1.319566 1.359512 5.768353 10.033146 0.000000 11 C 2.201648 1.320678 5.661094 11.375064 2.088874 12 C 2.435536 3.602604 3.348213 10.005503 3.474997 13 C 3.281330 4.363595 2.969777 10.016380 4.256150 14 C 4.615371 5.856766 2.477442 10.048890 5.712129 15 C 5.708742 6.853082 3.164448 10.350792 6.722562 16 C 4.747938 6.427262 1.301709 8.885663 6.007066 17 C 6.097775 8.073987 2.308075 7.753213 7.414871 18 C 5.302769 7.402022 1.381215 6.860040 6.610623 19 C 8.298196 10.465006 6.488033 1.157928 9.188591 20 C 5.691612 7.916922 2.466481 5.385886 6.925921 21 C 6.609036 8.853562 3.731777 4.830894 7.807793 22 C 7.330619 9.584860 4.877064 3.508256 8.428291 23 C 7.241327 9.463720 5.082466 2.596092 8.246601 24 C 6.413862 8.592507 4.250738 3.508548 7.414191 25 C 5.583083 7.776589 2.869322 4.832098 6.709210 26 C 3.968021 4.256250 4.434176 11.372020 4.565710 27 C 4.310786 4.309649 5.216603 11.584940 4.639548 28 C 5.374696 4.839093 6.565068 12.913632 5.453164 29 C 6.067122 5.297848 7.223617 13.977398 6.132105 30 C 5.829038 5.250584 6.683871 13.809297 6.075720 31 C 4.846779 4.747578 5.348165 12.568921 5.340429 32 H 2.099629 2.152039 6.401104 9.770174 1.080738 33 H 3.229956 2.150799 6.133852 12.303185 3.150019 34 H 3.214928 4.976155 1.978423 8.181294 4.337810 35 H 5.108555 6.101354 3.321218 10.943632 6.142852 36 H 6.974119 8.972897 3.350902 7.706308 8.280233 37 H 6.979328 9.173191 4.068961 5.637106 8.202711 38 H 8.164823 10.402346 5.836389 3.487609 9.234791 39 H 6.665464 8.738901 4.893294 3.488195 7.545003 40 H 5.160006 7.246416 2.520740 5.647889 6.256609 41 H 4.110388 4.391740 4.985095 10.808746 4.448986 42 H 7.003624 6.004548 8.298709 14.987680 6.939931 43 H 6.625820 5.928428 7.431465 14.701738 6.849045 44 H 3.264253 3.971082 4.035036 10.905916 4.128826 45 H 2.521540 4.196621 2.733668 9.136827 3.756204 46 H 5.583371 6.871568 2.968397 9.613043 6.584727 47 H 6.623830 7.853603 3.464564 10.531404 7.699822 48 H 6.029623 6.830793 4.169446 11.308833 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827259 3.914045 2.551046 1.534591 0.000000 16 C 5.435069 2.956858 2.518792 1.506664 2.483360 17 C 7.216279 4.762554 4.810616 3.914175 4.677924 18 C 6.680956 4.355705 4.268602 3.669742 4.344293 19 C 10.414851 8.933293 8.936886 8.922526 9.254893 20 C 7.408296 5.334114 5.287144 4.936553 5.475465 21 C 8.397383 6.367028 6.524165 6.143344 6.765251 22 C 9.284321 7.446917 7.594031 7.342818 7.879592 23 C 9.285523 7.636710 7.628370 7.536950 7.918386 24 C 8.402902 6.804536 6.607820 6.599985 6.859434 25 C 7.418432 5.607402 5.350838 5.237075 5.548787 26 C 3.205118 2.506570 1.523981 2.531171 3.006484 27 C 3.592943 3.568786 2.536969 3.623757 3.675410 28 C 4.221239 4.698802 3.806976 4.768885 4.683796 29 C 4.521295 5.054430 4.348114 5.121328 5.137415 30 C 4.214083 4.367919 3.843128 4.414491 4.679860 31 C 3.558426 3.090517 2.553828 3.112257 3.643511 32 H 3.132475 4.460902 5.181554 6.618767 7.568364 33 H 1.081515 2.856848 3.537779 4.810473 5.840035 34 H 4.349058 2.645338 1.931025 2.509582 3.071821 35 H 4.876847 2.762380 2.165311 1.092980 2.159899 36 H 8.138767 5.719113 5.868571 4.950109 5.679103 37 H 8.632706 6.514222 6.807153 6.304168 7.042534 38 H 10.123192 8.306592 8.554118 8.274250 8.860675 39 H 8.657889 7.269060 6.957012 7.080246 7.202108 40 H 6.865147 5.126989 4.638955 4.612765 4.771628 41 H 3.906424 3.820734 2.739676 3.875075 3.819052 42 H 5.344935 6.099450 5.431050 6.173116 6.106494 43 H 4.867165 5.044430 4.688195 5.085136 5.397052 44 H 2.736019 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189007 46 H 6.001448 4.198232 2.769887 2.164881 1.091995 47 H 6.785700 4.710391 3.502150 2.169638 1.092015 48 H 5.788084 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939362 3.765107 2.454999 2.421154 25 C 4.155711 3.758877 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758792 10.319576 6.777486 27 C 4.886739 7.252575 6.585417 10.596398 7.417767 28 C 6.136789 8.537789 7.935465 11.943678 8.799123 29 C 6.574814 8.974336 8.560616 12.967927 9.573784 30 C 5.854496 8.179351 7.946961 12.750296 9.092484 31 C 4.506594 6.813985 6.585666 11.490537 7.752109 32 H 6.802844 8.040640 7.145078 9.018905 7.253726 33 H 5.688106 7.593645 7.199293 11.311540 8.078156 34 H 2.489307 4.244964 3.229120 7.127222 3.829822 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818107 2.734900 2.724664 4.588569 2.160818 38 H 6.861869 5.068423 4.649415 2.673559 3.405615 39 H 6.185302 5.879612 4.636445 2.673580 3.405811 40 H 3.776290 4.027399 2.685772 4.597581 2.150696 41 H 4.924933 7.180518 6.337264 9.863893 6.984232 42 H 7.639951 10.041079 9.638727 13.993009 10.647197 43 H 6.488301 8.720038 8.631037 13.624676 9.850635 44 H 3.342956 5.069693 4.941454 9.816870 6.063095 45 H 2.571671 3.923338 3.505835 8.053090 4.429523 46 H 2.756883 4.791191 4.174094 8.553866 5.068589 47 H 2.695081 4.494746 4.395845 9.426908 5.581217 48 H 3.437678 5.711752 5.399165 10.229288 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038230 9.086626 9.048510 7.955385 6.740429 27 C 8.739087 9.657148 9.422639 8.215985 7.123613 28 C 10.120996 11.043036 10.790863 9.565865 8.493968 29 C 10.854796 11.875911 11.752471 10.585774 9.433742 30 C 10.305446 11.423949 11.461803 10.391257 9.153583 31 C 8.942489 10.082143 10.175666 9.154076 7.887105 32 H 8.053717 8.509250 8.218769 7.431207 6.914283 33 H 9.089947 10.064587 10.129390 9.234897 8.168286 34 H 5.155046 6.041603 5.872903 4.756736 3.573824 35 H 6.798201 8.069745 8.394606 7.545760 6.169695 36 H 2.924856 4.245395 5.261183 5.279988 4.283668 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326797 9.130192 8.762012 7.500283 6.509166 42 H 11.934096 12.945612 12.796053 11.609984 10.478179 43 H 11.013424 12.183982 12.307539 11.286121 10.016429 44 H 7.009663 8.170445 8.489851 7.732992 6.498135 45 H 5.364812 6.456153 6.741696 6.029268 4.846777 46 H 6.425390 7.411055 7.280340 6.125260 4.893865 47 H 6.780585 7.934241 8.075919 7.110736 5.798481 48 H 7.825675 8.926515 8.915918 7.805342 6.523516 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533413 5.463446 6.245017 7.015344 7.070326 33 H 3.044872 3.539210 3.907234 3.884194 3.429545 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287372 8.326564 9.605333 10.008501 9.167042 37 H 8.326563 9.166215 10.530182 11.147892 10.474824 38 H 10.060551 10.676085 12.062206 12.863688 12.365114 39 H 8.192005 8.270377 9.572126 10.686462 10.632226 40 H 5.930962 6.198341 7.549163 8.540876 8.353794 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969247 4.035039 45 H 3.457249 4.471186 5.688341 6.113786 5.417551 46 H 3.347464 3.694232 4.800338 5.516637 5.290003 47 H 4.007619 4.731014 5.656737 5.990204 5.435516 48 H 2.667858 3.178202 3.938757 4.281080 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971979 4.165201 0.000000 34 H 4.434404 4.966569 4.925384 0.000000 35 H 2.796663 7.125226 4.720288 3.515150 0.000000 36 H 7.805769 8.861803 8.518075 5.285651 5.201921 37 H 9.093301 8.518648 9.254979 5.684062 6.805454 38 H 11.009699 9.277763 10.904859 7.065637 8.938841 39 H 9.467709 7.466628 9.520848 5.037325 8.088521 40 H 7.143605 6.520221 7.581410 2.783098 5.628329 41 H 3.371842 5.124886 4.128226 3.185750 4.516332 42 H 3.388286 7.773739 4.646207 6.937074 6.028485 43 H 2.134549 7.863585 3.942381 6.556769 4.534118 44 H 2.799702 5.165080 2.694313 3.631153 2.580013 45 H 4.099135 4.604476 3.798627 2.526106 3.094585 46 H 4.288499 7.319824 6.177233 2.624041 3.062932 47 H 4.442075 8.545885 6.759350 3.893946 2.514804 48 H 3.111718 7.776601 5.647130 3.725481 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709140 2.464189 0.000000 39 H 6.294401 4.960135 4.302288 0.000000 40 H 4.753682 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866602 10.172111 7.449952 5.536373 42 H 11.070712 12.230977 13.937730 11.671666 9.565985 43 H 9.655840 11.097097 13.091929 11.581345 9.260944 44 H 5.955719 7.009112 8.973037 8.261417 6.070463 45 H 4.829064 5.474608 7.277589 6.601043 4.538353 46 H 5.804387 6.861023 8.438270 6.353391 4.009238 47 H 5.388518 6.968888 8.867533 7.527497 5.133010 48 H 6.710709 8.105461 9.918224 8.070850 5.680683 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966558 4.506730 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522719 6.479647 6.126798 4.755431 4.377639 47 H 4.895995 6.910689 6.020165 4.915372 4.848562 48 H 3.518287 5.183630 4.622048 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921673247 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000040 -0.000009 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2054 93. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2834 2387. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000172 -0.000002917 -0.000001143 2 9 -0.000001056 -0.000001292 -0.000000304 3 9 0.000000971 0.000002911 0.000000952 4 8 0.000000361 0.000000929 0.000000253 5 7 -0.000001932 0.000000524 0.000000903 6 7 -0.000002188 0.000001683 0.000001316 7 7 -0.000002951 0.000002296 0.000001694 8 7 0.000000721 -0.000000977 -0.000000777 9 7 0.000001347 0.000001186 0.000000196 10 6 -0.000002577 0.000001978 0.000001589 11 6 -0.000002529 0.000001268 0.000001126 12 6 -0.000001292 -0.000000131 0.000000275 13 6 -0.000000025 -0.000000132 0.000000045 14 6 0.000000471 -0.000001146 -0.000000597 15 6 0.000001812 -0.000000938 -0.000000943 16 6 0.000000271 -0.000001421 -0.000000817 17 6 0.000000105 -0.000002509 -0.000001113 18 6 0.000000311 -0.000001529 -0.000000624 19 6 0.000000868 0.000000939 -0.000000224 20 6 0.000000612 -0.000000905 -0.000000593 21 6 0.000000198 -0.000001467 -0.000000460 22 6 0.000000413 -0.000000937 -0.000000500 23 6 0.000001098 0.000000124 -0.000000117 24 6 0.000001378 0.000000737 0.000000035 25 6 0.000001378 0.000000126 -0.000000296 26 6 0.000000047 0.000000400 0.000000101 27 6 0.000000350 0.000001521 0.000000578 28 6 0.000000706 0.000001792 0.000000502 29 6 -0.000000005 0.000001189 0.000000522 30 6 -0.000000510 0.000000114 0.000000162 31 6 -0.000000335 -0.000000348 0.000000003 32 1 -0.000002794 0.000002948 0.000002033 33 1 -0.000002588 0.000000812 0.000001060 34 1 0.000000530 0.000000559 0.000000064 35 1 0.000000155 -0.000001819 -0.000000722 36 1 0.000000042 -0.000003284 -0.000001377 37 1 -0.000000294 -0.000002284 -0.000000861 38 1 0.000000009 -0.000001295 -0.000000577 39 1 0.000001823 0.000001593 0.000000114 40 1 0.000001536 0.000000594 -0.000000218 41 1 0.000000873 0.000002023 0.000000613 42 1 0.000000140 0.000001505 0.000000554 43 1 -0.000000821 -0.000000460 0.000000030 44 1 -0.000001806 -0.000000942 0.000000201 45 1 -0.000001519 -0.000000579 0.000000157 46 1 0.000002261 -0.000000201 -0.000000717 47 1 0.000002318 -0.000001614 -0.000001315 48 1 0.000001945 -0.000000624 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000060 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= 1.73D-11 DEPred=-9.36D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 8.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00271 0.00305 0.00402 0.00697 Eigenvalues --- 0.00895 0.00999 0.01261 0.01358 0.01637 Eigenvalues --- 0.01737 0.01809 0.01883 0.02097 0.02104 Eigenvalues --- 0.02151 0.02157 0.02187 0.02196 0.02202 Eigenvalues --- 0.02210 0.02215 0.02220 0.02232 0.02238 Eigenvalues --- 0.02243 0.02265 0.02273 0.02281 0.02378 Eigenvalues --- 0.02452 0.02491 0.02782 0.03606 0.04466 Eigenvalues --- 0.04821 0.05038 0.05162 0.05526 0.05562 Eigenvalues --- 0.05665 0.05938 0.06707 0.06967 0.07555 Eigenvalues --- 0.08069 0.08473 0.08691 0.09433 0.12772 Eigenvalues --- 0.15215 0.15482 0.15871 0.15968 0.15978 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16009 Eigenvalues --- 0.16028 0.16050 0.16271 0.17454 0.17848 Eigenvalues --- 0.18940 0.19772 0.21293 0.22010 0.22067 Eigenvalues --- 0.22904 0.22942 0.23108 0.23557 0.24028 Eigenvalues --- 0.24614 0.24723 0.24886 0.24932 0.25034 Eigenvalues --- 0.25112 0.25186 0.25510 0.25961 0.26850 Eigenvalues --- 0.28191 0.29353 0.30256 0.30382 0.31020 Eigenvalues --- 0.33203 0.33891 0.34245 0.34559 0.34611 Eigenvalues --- 0.34702 0.34817 0.34965 0.35375 0.35431 Eigenvalues --- 0.35494 0.35504 0.35545 0.35571 0.35611 Eigenvalues --- 0.35635 0.35791 0.36087 0.36273 0.37454 Eigenvalues --- 0.38939 0.39329 0.40086 0.42096 0.42550 Eigenvalues --- 0.43038 0.43828 0.45811 0.46081 0.46389 Eigenvalues --- 0.46870 0.46977 0.47404 0.47636 0.47710 Eigenvalues --- 0.48048 0.49856 0.50047 0.51010 0.52492 Eigenvalues --- 0.53017 0.53643 0.54161 0.56115 0.60227 Eigenvalues --- 0.64878 0.68085 1.30026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-7.05902174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36991 0.63009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91955 -0.00000 -0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 0.00000 1.91764 A34 1.92417 0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92873 0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 -0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 0.00000 2.13706 A41 2.15802 -0.00000 -0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 -0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 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D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.767685D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947583 6.664991 2 9 0 -2.011443 10.803144 2.889699 3 9 0 2.350538 9.529339 -0.057310 4 8 0 1.107031 8.410704 4.442324 5 7 0 1.134119 11.170794 5.057468 6 7 0 2.182737 10.901561 5.860799 7 7 0 2.701569 12.555812 4.412609 8 7 0 -0.483073 7.355943 6.490681 9 7 0 3.712684 4.224831 12.039278 10 6 0 3.095432 11.756237 5.439168 11 6 0 1.462045 12.153123 4.199038 12 6 0 -0.086768 10.392983 5.137939 13 6 0 -0.044985 9.172831 4.182740 14 6 0 -1.330243 8.307984 4.366149 15 6 0 -1.303577 7.079396 3.447003 16 6 0 -1.463258 7.860877 5.798782 17 6 0 -2.194681 7.256022 8.035874 18 6 0 -0.875996 7.013164 7.769692 19 6 0 2.938069 4.698151 11.320433 20 6 0 0.107473 6.424419 8.696819 21 6 0 -0.142976 6.371991 10.074303 22 6 0 0.779615 5.803760 10.938390 23 6 0 1.975757 5.285664 10.427630 24 6 0 2.242377 5.340133 9.055286 25 6 0 1.310150 5.907455 8.199255 26 6 0 0.061128 9.664452 2.744141 27 6 0 1.175350 9.353121 1.965876 28 6 0 1.265923 9.842404 0.671863 29 6 0 0.286744 10.640917 0.103430 30 6 0 -0.829756 10.957550 0.870861 31 6 0 -0.920162 10.467478 2.162842 32 1 0 4.075883 11.809055 5.890746 33 1 0 0.774315 12.537255 3.457995 34 1 0 0.973666 7.975177 5.303827 35 1 0 -2.195491 8.928276 4.118787 36 1 0 -2.751190 7.051552 8.938442 37 1 0 -1.057052 6.792568 10.479369 38 1 0 0.584420 5.766305 12.004026 39 1 0 3.171346 4.937344 8.667812 40 1 0 1.505775 5.947132 7.133988 41 1 0 1.965647 8.736305 2.373699 42 1 0 0.400122 11.002514 -0.911417 43 1 0 -1.629017 11.578357 0.483624 44 1 0 -0.935063 11.038175 4.903721 45 1 0 -0.171291 10.052975 6.171619 46 1 0 -0.415658 6.478948 3.655603 47 1 0 -2.191451 6.465226 3.611236 48 1 0 -1.283113 7.386021 2.398828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828311 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660486 4.226026 4.800455 0.000000 5 N 5.455260 3.837832 5.507722 2.827938 0.000000 6 N 5.987625 5.140844 6.077431 3.061632 1.348120 7 N 7.641773 5.253911 5.409522 4.441323 2.188839 8 N 2.555507 5.214038 7.458498 2.799413 4.384347 9 N 9.343822 12.639408 13.278581 9.056747 10.180426 10 C 7.260404 5.786913 5.977057 4.017466 2.082112 11 C 6.583980 3.949928 5.078401 3.767085 1.345142 12 C 4.072439 2.987840 5.803185 2.416292 1.449838 13 C 4.022163 2.863012 4.882997 1.405475 2.479374 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723303 3.831183 5.624499 2.928152 5.027475 16 C 1.734116 4.173753 7.184888 2.957815 4.272173 17 C 1.716956 6.252901 9.556496 5.014797 5.939466 18 C 2.539531 6.282319 8.831966 4.117874 5.355615 19 C 8.188708 11.525880 12.374919 8.027710 9.185536 20 C 3.984514 7.575334 9.555451 4.800539 6.068522 21 C 4.696660 8.645509 10.901195 6.118664 7.058903 22 C 6.071682 9.877514 11.715510 7.007298 7.969691 23 C 6.755360 10.156808 11.317385 6.807675 8.011351 24 C 6.293535 9.271135 10.029983 5.656574 7.155934 25 C 4.977567 7.949349 9.075865 4.519075 6.132255 26 C 5.240825 2.369252 3.620467 2.355764 2.961732 27 C 6.417431 3.621003 2.346359 2.650587 3.586583 28 C 7.575750 4.072216 1.343909 4.036259 4.584269 29 C 7.801870 3.615422 2.349614 4.946992 5.053841 30 C 6.868968 2.344340 3.607707 4.795093 4.629251 31 C 5.549102 1.353472 4.062838 3.679113 3.618506 32 H 8.065776 6.861026 6.599491 4.739283 3.123412 33 H 6.731841 3.330248 4.887679 4.255353 2.134242 34 H 4.165467 4.768259 5.749173 0.974504 3.209113 35 H 2.834437 2.249369 6.202212 3.358453 4.122658 36 H 2.452820 7.156044 10.634407 6.078506 6.864819 37 H 4.417725 8.637053 11.407155 6.614192 7.305279 38 H 6.771092 10.732159 12.757564 8.027784 8.818466 39 H 7.120633 9.729106 9.893832 5.846398 7.486039 40 H 4.918535 7.346132 8.078403 3.670590 5.633534 41 H 6.582488 4.511688 2.585894 2.263283 3.717633 42 H 8.834329 4.505982 2.589182 5.989971 6.016200 43 H 7.291873 2.556638 4.508652 5.761188 5.359205 44 H 4.094691 2.295674 6.138695 3.359559 2.079119 45 H 3.531276 3.836654 6.740428 2.705849 2.048157 46 H 4.207424 4.672452 5.544587 2.582477 5.136190 47 H 3.481112 4.401199 6.593685 3.918619 5.940823 48 H 4.619267 3.528193 4.881582 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480480 6.441969 0.000000 9 N 9.224590 11.339915 7.628576 0.000000 10 C 1.319566 1.359512 5.768359 10.033171 0.000000 11 C 2.201648 1.320678 5.661100 11.375085 2.088874 12 C 2.435536 3.602604 3.348221 10.005520 3.474997 13 C 3.281332 4.363594 2.969780 10.016385 4.256151 14 C 4.615371 5.856766 2.477442 10.048889 5.712129 15 C 5.708744 6.853081 3.164441 10.350778 6.722563 16 C 4.747935 6.427260 1.301709 8.885662 6.007063 17 C 6.097762 8.073976 2.308075 7.753214 7.414858 18 C 5.302769 7.402021 1.381215 6.860040 6.610622 19 C 8.298218 10.465027 6.488033 1.157928 9.188613 20 C 5.691620 7.916929 2.466481 5.385886 6.925928 21 C 6.609052 8.853579 3.731779 4.830894 7.807808 22 C 7.330638 9.584880 4.877066 3.508256 8.428311 23 C 7.241345 9.463737 5.082466 2.596092 8.246619 24 C 6.413874 8.592515 4.250737 3.508548 7.414202 25 C 5.583089 7.776592 2.869319 4.832098 6.709215 26 C 3.968025 4.256251 4.434177 11.372023 4.565713 27 C 4.310791 4.309649 5.216603 11.584941 4.639551 28 C 5.374702 4.839094 6.565068 12.913632 5.453169 29 C 6.067127 5.297851 7.223618 13.977400 6.132110 30 C 5.829043 5.250588 6.683872 13.809302 6.075725 31 C 4.846783 4.747581 5.348167 12.568926 5.340432 32 H 2.099629 2.152039 6.401110 9.770201 1.080738 33 H 3.229956 2.150799 6.133857 12.303204 3.150019 34 H 3.214934 4.976156 1.978423 8.181297 4.337813 35 H 5.108556 6.101356 3.321218 10.943634 6.142853 36 H 6.974102 8.972882 3.350902 7.706309 8.280216 37 H 6.979344 9.173210 4.068965 5.637106 8.202729 38 H 8.164846 10.402372 5.836392 3.487609 9.234816 39 H 6.665475 8.738907 4.893291 3.488195 7.545012 40 H 5.160005 7.246411 2.520735 5.647889 6.256606 41 H 4.110393 4.391738 4.985095 10.808744 4.448989 42 H 7.003630 6.004552 8.298709 14.987681 6.939937 43 H 6.625824 5.928433 7.431467 14.701744 6.849050 44 H 3.264252 3.971083 4.035043 10.905934 4.128826 45 H 2.521538 4.196621 2.733677 9.136846 3.756204 46 H 5.583373 6.871566 2.968389 9.613025 6.584727 47 H 6.623831 7.853603 3.464555 10.531386 7.699823 48 H 6.029626 6.830793 4.169440 11.308820 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339693 1.550136 0.000000 14 C 4.754986 2.547373 1.559964 0.000000 15 C 5.827258 3.914045 2.551046 1.534591 0.000000 16 C 5.435067 2.956856 2.518792 1.506664 2.483360 17 C 7.216270 4.762547 4.810612 3.914175 4.677928 18 C 6.680957 4.355707 4.268602 3.669742 4.344290 19 C 10.414870 8.933308 8.936891 8.922525 9.254880 20 C 7.408303 5.334122 5.287147 4.936552 5.475457 21 C 8.397400 6.367042 6.524172 6.143346 6.765244 22 C 9.284341 7.446934 7.594038 7.342819 7.879583 23 C 9.285540 7.636723 7.628375 7.536949 7.918375 24 C 8.402910 6.804544 6.607821 6.599982 6.859422 25 C 7.418435 5.607406 5.350837 5.237072 5.548776 26 C 3.205117 2.506571 1.523981 2.531171 3.006485 27 C 3.592940 3.568787 2.536969 3.623757 3.675411 28 C 4.221238 4.698802 3.806976 4.768885 4.683796 29 C 4.521295 5.054430 4.348114 5.121328 5.137415 30 C 4.214085 4.367920 3.843128 4.414491 4.679861 31 C 3.558428 3.090517 2.553828 3.112257 3.643512 32 H 3.132475 4.460902 5.181555 6.618768 7.568365 33 H 1.081515 2.856848 3.537776 4.810472 5.840033 34 H 4.349058 2.645340 1.931025 2.509581 3.071817 35 H 4.876848 2.762381 2.165311 1.092980 2.159899 36 H 8.138755 5.719102 5.868566 4.950109 5.679108 37 H 8.632726 6.514240 6.807163 6.304172 7.042530 38 H 10.123217 8.306612 8.554127 8.274252 8.860666 39 H 8.657893 7.269065 6.957011 7.080241 7.202095 40 H 6.865141 5.126987 4.638949 4.612759 4.771618 41 H 3.906421 3.820734 2.739676 3.875075 3.819052 42 H 5.344935 6.099451 5.431050 6.173116 6.106495 43 H 4.867168 5.044431 4.688196 5.085136 5.397053 44 H 2.736021 1.091208 2.188964 2.810533 4.234356 45 H 3.312021 1.091441 2.178587 2.765481 4.189007 46 H 6.001445 4.198232 2.769887 2.164881 1.091995 47 H 6.785700 4.710391 3.502150 2.169638 1.092015 48 H 5.788084 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236317 5.758792 10.319579 6.777488 27 C 4.886738 7.252573 6.585416 10.596398 7.417766 28 C 6.136789 8.537787 7.935464 11.943678 8.799122 29 C 6.574813 8.974334 8.560615 12.967928 9.573784 30 C 5.854496 8.179349 7.946961 12.750300 9.092486 31 C 4.506594 6.813983 6.585667 11.490543 7.752111 32 H 6.802841 8.040626 7.145076 9.018929 7.253733 33 H 5.688105 7.593638 7.199295 11.311557 8.078164 34 H 2.489305 4.244960 3.229118 7.127224 3.829822 35 H 2.120823 4.259109 4.328722 9.803628 5.703624 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734897 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185299 5.879614 4.636445 2.673580 3.405811 40 H 3.776287 4.027402 2.685773 4.597581 2.150696 41 H 4.924932 7.180515 6.337262 9.863891 6.984231 42 H 7.639951 10.041077 9.638727 13.993010 10.647197 43 H 6.488300 8.720036 8.631038 13.624682 9.850637 44 H 3.342956 5.069685 4.941457 9.816886 6.063104 45 H 2.571669 3.923328 3.505838 8.053108 4.429533 46 H 2.756884 4.791194 4.174089 8.553850 5.068580 47 H 2.695082 4.494752 4.395841 9.426890 5.581207 48 H 3.437678 5.711755 5.399162 10.229275 6.520974 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086632 9.048513 7.955384 6.740427 27 C 8.739091 9.657152 9.422639 8.215981 7.123609 28 C 10.121000 11.043039 10.790863 9.565860 8.493963 29 C 10.854801 11.875916 11.752472 10.585771 9.433738 30 C 10.305454 11.423956 11.461807 10.391256 9.153580 31 C 8.942497 10.082151 10.175670 9.154076 7.887103 32 H 8.053731 8.509270 8.218788 7.431219 6.914288 33 H 9.089964 10.064606 10.129405 9.234903 8.168288 34 H 5.155049 6.041606 5.872905 4.756735 3.573821 35 H 6.798205 8.069749 8.394607 7.545758 6.169693 36 H 2.924853 4.245394 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326799 9.130193 8.762010 7.500278 6.509161 42 H 11.934101 12.945617 12.796053 11.609980 10.478174 43 H 11.013432 12.183990 12.307543 11.286121 10.016427 44 H 7.009679 8.170463 8.489866 7.733001 6.498140 45 H 5.364829 6.456172 6.741713 6.029279 4.846784 46 H 6.425380 7.411042 7.280325 6.125245 4.893852 47 H 6.780574 7.934227 8.075903 7.110721 5.798469 48 H 7.825669 8.926507 8.915907 7.805330 6.523506 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533416 5.463451 6.245024 7.015350 7.070332 33 H 3.044868 3.539203 3.907228 3.884190 3.429545 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287369 8.326561 9.605331 10.008498 9.167039 37 H 8.326572 9.166221 10.530189 11.147901 10.474836 38 H 10.060560 10.676090 12.062212 12.863695 12.365124 39 H 8.192001 8.270370 9.572118 10.686455 10.632222 40 H 5.930955 6.198332 7.549154 8.540866 8.353786 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990511 4.917604 4.969248 4.035041 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347465 3.694232 4.800339 5.516637 5.290004 47 H 4.007619 4.731014 5.656737 5.990205 5.435517 48 H 2.667859 3.178202 3.938757 4.281081 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376328 0.000000 33 H 2.971978 4.165201 0.000000 34 H 4.434404 4.966573 4.925383 0.000000 35 H 2.796663 7.125227 4.720289 3.515149 0.000000 36 H 7.805766 8.861784 8.518065 5.285647 5.201920 37 H 9.093313 8.518664 9.255001 5.684067 6.805462 38 H 11.009710 9.277788 10.904884 7.065642 8.938847 39 H 9.467706 7.466639 9.520851 5.037323 8.088517 40 H 7.143598 6.520218 7.581403 2.783090 5.628323 41 H 3.371842 5.124890 4.128219 3.185749 4.516332 42 H 3.388286 7.773747 4.646204 6.937073 6.028485 43 H 2.134549 7.863591 3.942382 6.556769 4.534118 44 H 2.799703 5.165079 2.694316 3.631155 2.580015 45 H 4.099136 4.604475 3.798628 2.526110 3.094584 46 H 4.288500 7.319825 6.177230 2.624035 3.062932 47 H 4.442076 8.545885 6.759348 3.893942 2.514804 48 H 3.111719 7.776603 5.647128 3.725477 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709136 2.464189 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866606 10.172113 7.449944 5.536363 42 H 11.070709 12.230986 13.937738 11.671658 9.565976 43 H 9.655837 11.097110 13.091941 11.581342 9.260937 44 H 5.955708 7.009131 8.973059 8.261423 6.070461 45 H 4.829051 5.474627 7.277611 6.601051 4.538353 46 H 5.804393 6.861015 8.438257 6.353375 4.009226 47 H 5.388526 6.968879 8.867519 7.527482 5.132999 48 H 6.710713 8.105458 9.918216 8.070836 5.680672 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966559 4.506731 0.000000 45 H 4.552396 7.169207 6.066716 1.778070 0.000000 46 H 3.522719 6.479647 6.126799 4.755432 4.377638 47 H 4.895995 6.910689 6.020166 4.915373 4.848561 48 H 3.518287 5.183631 4.622049 4.442281 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722490 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920714640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000028 0.000004 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3453. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 -0.000003015 -0.000001239 2 9 -0.000001011 -0.000001291 -0.000000257 3 9 0.000000994 0.000002884 0.000000913 4 8 0.000000409 0.000000831 0.000000239 5 7 -0.000002029 0.000000685 0.000000929 6 7 -0.000002041 0.000001415 0.000001134 7 7 -0.000002939 0.000002209 0.000001753 8 7 0.000000664 -0.000000785 -0.000000479 9 7 0.000001301 0.000001288 0.000000177 10 6 -0.000002575 0.000002145 0.000001582 11 6 -0.000002556 0.000001269 0.000001212 12 6 -0.000001362 -0.000000218 0.000000274 13 6 -0.000000082 -0.000000045 0.000000068 14 6 0.000000573 -0.000001044 -0.000000619 15 6 0.000001825 -0.000000911 -0.000000890 16 6 0.000000427 -0.000001546 -0.000000740 17 6 0.000000158 -0.000002694 -0.000001136 18 6 0.000000447 -0.000001493 -0.000000797 19 6 0.000001160 0.000000720 0.000000008 20 6 0.000000583 -0.000000925 -0.000000537 21 6 0.000000187 -0.000001430 -0.000000651 22 6 0.000000324 -0.000000843 -0.000000444 23 6 0.000000978 0.000000213 -0.000000173 24 6 0.000001367 0.000000746 -0.000000172 25 6 0.000001221 0.000000139 -0.000000283 26 6 -0.000000007 0.000000391 0.000000141 27 6 0.000000459 0.000001455 0.000000482 28 6 0.000000574 0.000001840 0.000000566 29 6 0.000000058 0.000001189 0.000000500 30 6 -0.000000425 0.000000121 0.000000161 31 6 -0.000000438 -0.000000281 -0.000000026 32 1 -0.000002787 0.000002915 0.000001996 33 1 -0.000002602 0.000000843 0.000001081 34 1 0.000000507 0.000000566 0.000000070 35 1 0.000000115 -0.000001755 -0.000000748 36 1 0.000000031 -0.000003318 -0.000001385 37 1 -0.000000267 -0.000002270 -0.000000854 38 1 0.000000050 -0.000001270 -0.000000530 39 1 0.000001852 0.000001564 0.000000132 40 1 0.000001524 0.000000554 -0.000000188 41 1 0.000000852 0.000002003 0.000000600 42 1 0.000000134 0.000001508 0.000000585 43 1 -0.000000805 -0.000000443 0.000000049 44 1 -0.000001843 -0.000000922 0.000000157 45 1 -0.000001501 -0.000000569 0.000000169 46 1 0.000002258 -0.000000193 -0.000000716 47 1 0.000002291 -0.000001623 -0.000001313 48 1 0.000001946 -0.000000611 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000057 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= -6.82D-12 DEPred=-1.77D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00157 0.00251 0.00296 0.00383 0.00684 Eigenvalues --- 0.00769 0.01022 0.01335 0.01382 0.01648 Eigenvalues --- 0.01785 0.01843 0.01941 0.02089 0.02101 Eigenvalues --- 0.02151 0.02158 0.02191 0.02197 0.02204 Eigenvalues --- 0.02209 0.02214 0.02219 0.02229 0.02235 Eigenvalues --- 0.02248 0.02263 0.02275 0.02282 0.02348 Eigenvalues --- 0.02491 0.02639 0.02853 0.03590 0.04439 Eigenvalues --- 0.04755 0.05033 0.05085 0.05537 0.05569 Eigenvalues --- 0.05669 0.05947 0.06668 0.06902 0.07546 Eigenvalues --- 0.08232 0.08465 0.08651 0.09446 0.12842 Eigenvalues --- 0.14800 0.15372 0.15877 0.15972 0.15978 Eigenvalues --- 0.16000 0.16001 0.16005 0.16005 0.16009 Eigenvalues --- 0.16027 0.16040 0.16251 0.17337 0.17840 Eigenvalues --- 0.18802 0.19538 0.21248 0.21871 0.22022 Eigenvalues --- 0.22741 0.22919 0.23078 0.23558 0.24067 Eigenvalues --- 0.24617 0.24679 0.24843 0.24930 0.25031 Eigenvalues --- 0.25072 0.25139 0.25495 0.25941 0.26520 Eigenvalues --- 0.28185 0.29354 0.30201 0.30391 0.31062 Eigenvalues --- 0.33220 0.33933 0.34176 0.34561 0.34610 Eigenvalues --- 0.34692 0.34808 0.34970 0.35388 0.35430 Eigenvalues --- 0.35495 0.35504 0.35544 0.35567 0.35601 Eigenvalues --- 0.35640 0.35791 0.36088 0.36238 0.37343 Eigenvalues --- 0.38671 0.39308 0.40114 0.42114 0.42558 Eigenvalues --- 0.42977 0.43848 0.45810 0.46009 0.46400 Eigenvalues --- 0.46919 0.46979 0.47453 0.47601 0.47723 Eigenvalues --- 0.48044 0.49789 0.49881 0.50758 0.52499 Eigenvalues --- 0.52867 0.53624 0.54163 0.56009 0.60156 Eigenvalues --- 0.64810 0.67656 1.30115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.16405922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51374 0.48626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 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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=-1.014625D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.947566 6.664984 2 9 0 -2.011440 10.803151 2.889705 3 9 0 2.350531 9.529340 -0.057315 4 8 0 1.107028 8.410696 4.442319 5 7 0 1.134125 11.170784 5.057471 6 7 0 2.182744 10.901545 5.860800 7 7 0 2.701579 12.555800 4.412617 8 7 0 -0.483074 7.355943 6.490679 9 7 0 3.712691 4.224858 12.039285 10 6 0 3.095441 11.756220 5.439172 11 6 0 1.462053 12.153117 4.199046 12 6 0 -0.086765 10.392977 5.137940 13 6 0 -0.044986 9.172827 4.182739 14 6 0 -1.330246 8.307983 4.366146 15 6 0 -1.303585 7.079397 3.446997 16 6 0 -1.463261 7.860873 5.798779 17 6 0 -2.194687 7.256008 8.035868 18 6 0 -0.875999 7.013159 7.769689 19 6 0 2.938075 4.698172 11.320438 20 6 0 0.107472 6.424420 8.696818 21 6 0 -0.142980 6.371990 10.074301 22 6 0 0.779613 5.803765 10.938390 23 6 0 1.975760 5.285678 10.427632 24 6 0 2.242383 5.340150 9.055290 25 6 0 1.310154 5.907464 8.199256 26 6 0 0.061126 9.664452 2.744141 27 6 0 1.175346 9.353119 1.965873 28 6 0 1.265919 9.842406 0.671862 29 6 0 0.286742 10.640924 0.103432 30 6 0 -0.829756 10.957558 0.870865 31 6 0 -0.920162 10.467483 2.162845 32 1 0 4.075892 11.809033 5.890749 33 1 0 0.774324 12.537254 3.458005 34 1 0 0.973664 7.975171 5.303823 35 1 0 -2.195493 8.928279 4.118787 36 1 0 -2.751196 7.051532 8.938434 37 1 0 -1.057060 6.792560 10.479365 38 1 0 0.584416 5.766308 12.004026 39 1 0 3.171356 4.937367 8.667818 40 1 0 1.505781 5.947144 7.133990 41 1 0 1.965642 8.736300 2.373693 42 1 0 0.400120 11.002524 -0.911414 43 1 0 -1.629016 11.578370 0.483632 44 1 0 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6.252903 9.556497 5.014800 5.939470 18 C 2.539531 6.282317 8.831967 4.117875 5.355611 19 C 8.188708 11.525872 12.374920 8.027708 9.185516 20 C 3.984514 7.575330 9.555453 4.800538 6.068512 21 C 4.696659 8.645505 10.901197 6.118665 7.058896 22 C 6.071682 9.877509 11.715512 7.007299 7.969679 23 C 6.755360 10.156801 11.317386 6.807673 8.011333 24 C 6.293535 9.271129 10.029984 5.656570 7.155913 25 C 4.977567 7.949344 9.075865 4.519071 6.132238 26 C 5.240828 2.369252 3.620467 2.355764 2.961733 27 C 6.417433 3.621003 2.346359 2.650587 3.586584 28 C 7.575751 4.072216 1.343909 4.036259 4.584270 29 C 7.801872 3.615422 2.349614 4.946992 5.053842 30 C 6.868970 2.344341 3.607707 4.795093 4.629251 31 C 5.549106 1.353472 4.062838 3.679113 3.618507 32 H 8.065785 6.861026 6.599494 4.739283 3.123412 33 H 6.731851 3.330249 4.887684 4.255355 2.134242 34 H 4.165470 4.768258 5.749174 0.974504 3.209110 35 H 2.834438 2.249369 6.202212 3.358453 4.122659 36 H 2.452820 7.156046 10.634408 6.078509 6.864826 37 H 4.417725 8.637050 11.407158 6.614194 7.305277 38 H 6.771092 10.732153 12.757567 8.027784 8.818456 39 H 7.120633 9.729099 9.893831 5.846392 7.486013 40 H 4.918535 7.346128 8.078402 3.670583 5.633514 41 H 6.582489 4.511687 2.585894 2.263283 3.717634 42 H 8.834331 4.505982 2.589182 5.989971 6.016201 43 H 7.291876 2.556638 4.508652 5.761189 5.359205 44 H 4.094703 2.295672 6.138694 3.359559 2.079119 45 H 3.531287 3.836652 6.740428 2.705850 2.048157 46 H 4.207417 4.672453 5.544587 2.582477 5.136191 47 H 3.481101 4.401200 6.593684 3.918619 5.940823 48 H 4.619261 3.528194 4.881582 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480471 6.441962 0.000000 9 N 9.224563 11.339886 7.628576 0.000000 10 C 1.319566 1.359512 5.768351 10.033140 0.000000 11 C 2.201648 1.320678 5.661093 11.375061 2.088874 12 C 2.435536 3.602604 3.348214 10.005504 3.474997 13 C 3.281332 4.363596 2.969777 10.016379 4.256151 14 C 4.615371 5.856767 2.477442 10.048889 5.712129 15 C 5.708743 6.853083 3.164446 10.350789 6.722563 16 C 4.747935 6.427260 1.301709 8.885663 6.007063 17 C 6.097766 8.073980 2.308075 7.753214 7.414862 18 C 5.302764 7.402018 1.381215 6.860040 6.610618 19 C 8.298193 10.465001 6.488033 1.157928 9.188585 20 C 5.691608 7.916918 2.466481 5.385886 6.925915 21 C 6.609043 8.853570 3.731779 4.830894 7.807799 22 C 7.330625 9.584866 4.877066 3.508256 8.428296 23 C 7.241323 9.463715 5.082466 2.596092 8.246595 24 C 6.413847 8.592490 4.250737 3.508548 7.414173 25 C 5.583066 7.776572 2.869319 4.832098 6.709191 26 C 3.968026 4.256254 4.434176 11.372019 4.565715 27 C 4.310793 4.309652 5.216603 11.584939 4.639554 28 C 5.374703 4.839099 6.565068 12.913631 5.453172 29 C 6.067128 5.297854 7.223617 13.977397 6.132112 30 C 5.829043 5.250590 6.683871 13.809297 6.075727 31 C 4.846783 4.747583 5.348165 12.568920 5.340433 32 H 2.099629 2.152039 6.401101 9.770166 1.080738 33 H 3.229956 2.150799 6.133852 12.303183 3.150019 34 H 3.214928 4.976153 1.978423 8.181294 4.337809 35 H 5.108556 6.101357 3.321218 10.943632 6.142853 36 H 6.974108 8.972889 3.350902 7.706310 8.280222 37 H 6.979343 9.173208 4.068965 5.637106 8.202727 38 H 8.164835 10.402359 5.836391 3.487609 9.234803 39 H 6.665442 8.738875 4.893291 3.488195 7.544976 40 H 5.159978 7.246388 2.520736 5.647889 6.256579 41 H 4.110394 4.391742 4.985095 10.808745 4.448991 42 H 7.003630 6.004555 8.298709 14.987678 6.939939 43 H 6.625824 5.928435 7.431466 14.701737 6.849051 44 H 3.264252 3.971082 4.035038 10.905918 4.128826 45 H 2.521539 4.196621 2.733669 9.136829 3.756203 46 H 5.583372 6.871568 2.968395 9.613039 6.584727 47 H 6.623830 7.853604 3.464562 10.531401 7.699823 48 H 6.029625 6.830795 4.169445 11.308830 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827260 3.914045 2.551046 1.534591 0.000000 16 C 5.435068 2.956857 2.518792 1.506664 2.483360 17 C 7.216275 4.762551 4.810614 3.914175 4.677925 18 C 6.680954 4.355704 4.268601 3.669742 4.344293 19 C 10.414848 8.933294 8.936886 8.922526 9.254890 20 C 7.408294 5.334115 5.287144 4.936553 5.475463 21 C 8.397392 6.367037 6.524171 6.143346 6.765249 22 C 9.284329 7.446926 7.594035 7.342820 7.879589 23 C 9.285521 7.636711 7.628370 7.536950 7.918384 24 C 8.402889 6.804529 6.607815 6.599983 6.859433 25 C 7.418418 5.607393 5.350833 5.237073 5.548786 26 C 3.205121 2.506571 1.523981 2.531171 3.006485 27 C 3.592944 3.568787 2.536969 3.623757 3.675410 28 C 4.221242 4.698802 3.806976 4.768885 4.683796 29 C 4.521298 5.054430 4.348114 5.121328 5.137416 30 C 4.214088 4.367919 3.843128 4.414491 4.679861 31 C 3.558430 3.090517 2.553828 3.112257 3.643512 32 H 3.132476 4.460902 5.181555 6.618768 7.568365 33 H 1.081515 2.856848 3.537779 4.810475 5.840036 34 H 4.349056 2.645338 1.931025 2.509582 3.071820 35 H 4.876850 2.762381 2.165311 1.092980 2.159899 36 H 8.138761 5.719108 5.868569 4.950109 5.679105 37 H 8.632723 6.514238 6.807163 6.304172 7.042532 38 H 10.123205 8.306605 8.554125 8.274252 8.860671 39 H 8.657868 7.269048 6.957004 7.080243 7.202108 40 H 6.865122 5.126972 4.638943 4.612761 4.771630 41 H 3.906425 3.820735 2.739676 3.875074 3.819051 42 H 5.344939 6.099450 5.431050 6.173116 6.106495 43 H 4.867170 5.044430 4.688195 5.085136 5.397054 44 H 2.736020 1.091208 2.188964 2.810534 4.234356 45 H 3.312020 1.091441 2.178587 2.765480 4.189007 46 H 6.001448 4.198232 2.769887 2.164881 1.091995 47 H 6.785702 4.710391 3.502150 2.169638 1.092015 48 H 5.788086 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236318 5.758792 10.319576 6.777486 27 C 4.886738 7.252574 6.585416 10.596397 7.417766 28 C 6.136789 8.537788 7.935465 11.943677 8.799122 29 C 6.574813 8.974335 8.560616 12.967926 9.573784 30 C 5.854496 8.179350 7.946961 12.750295 9.092484 31 C 4.506594 6.813984 6.585666 11.490537 7.752109 32 H 6.802841 8.040630 7.145072 9.018897 7.253719 33 H 5.688106 7.593643 7.199292 11.311538 8.078155 34 H 2.489307 4.244963 3.229119 7.127222 3.829821 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734897 2.724664 4.588569 2.160818 38 H 6.861871 5.068422 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776288 4.027402 2.685773 4.597581 2.150696 41 H 4.924932 7.180517 6.337263 9.863891 6.984232 42 H 7.639951 10.041078 9.638727 13.993008 10.647197 43 H 6.488300 8.720037 8.631037 13.624676 9.850635 44 H 3.342957 5.069691 4.941455 9.816872 6.063097 45 H 2.571669 3.923333 3.505834 8.053092 4.429524 46 H 2.756883 4.791192 4.174093 8.553862 5.068587 47 H 2.695082 4.494748 4.395844 9.426905 5.581216 48 H 3.437678 5.711753 5.399164 10.229285 6.520979 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086630 9.048509 7.955380 6.740424 27 C 8.739092 9.657152 9.422638 8.215980 7.123607 28 C 10.121001 11.043040 10.790862 9.565859 8.493962 29 C 10.854801 11.875915 11.752470 10.585769 9.433737 30 C 10.305452 11.423953 11.461803 10.391252 9.153577 31 C 8.942495 10.082147 10.175666 9.154072 7.887099 32 H 8.053722 8.509253 8.218761 7.431187 6.914263 33 H 9.089956 10.064595 10.129388 9.234885 8.168273 34 H 5.155050 6.041606 5.872903 4.756731 3.573817 35 H 6.798203 8.069748 8.394606 7.545758 6.169693 36 H 2.924854 4.245394 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326801 9.130195 8.762011 7.500277 6.509160 42 H 11.934100 12.945616 12.796052 11.609979 10.478173 43 H 11.013429 12.183986 12.307539 11.286117 10.016424 44 H 7.009673 8.170454 8.489853 7.732987 6.498129 45 H 5.364822 6.456163 6.741698 6.029262 4.846769 46 H 6.425386 7.411051 7.280337 6.125259 4.893864 47 H 6.780580 7.934236 8.075916 7.110736 5.798483 48 H 7.825673 8.926513 8.915915 7.805340 6.523515 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533418 5.463454 6.245026 7.015353 7.070333 33 H 3.044872 3.539208 3.907233 3.884194 3.429548 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287371 8.326562 9.605332 10.008499 9.167040 37 H 8.326572 9.166223 10.530191 11.147901 10.474834 38 H 10.060558 10.676091 12.062212 12.863694 12.365121 39 H 8.191996 8.270368 9.572116 10.686452 10.632218 40 H 5.930951 6.198329 7.549152 8.540865 8.353784 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917602 4.969246 4.035039 45 H 3.457249 4.471187 5.688342 6.113786 5.417551 46 H 3.347465 3.694232 4.800339 5.516638 5.290005 47 H 4.007619 4.731014 5.656737 5.990205 5.435517 48 H 2.667859 3.178202 3.938757 4.281081 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376329 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966568 4.925382 0.000000 35 H 2.796663 7.125227 4.720291 3.515150 0.000000 36 H 7.805767 8.861791 8.518071 5.285649 5.201920 37 H 9.093311 8.518662 9.254997 5.684069 6.805459 38 H 11.009706 9.277774 10.904873 7.065643 8.938844 39 H 9.467701 7.466598 9.520829 5.037316 8.088517 40 H 7.143594 6.520189 7.581388 2.783083 5.628324 41 H 3.371842 5.124893 4.128223 3.185750 4.516332 42 H 3.388286 7.773749 4.646208 6.937074 6.028484 43 H 2.134549 7.863592 3.942384 6.556769 4.534118 44 H 2.799701 5.165079 2.694314 3.631154 2.580015 45 H 4.099135 4.604475 3.798627 2.526108 3.094584 46 H 4.288500 7.319825 6.177233 2.624039 3.062932 47 H 4.442076 8.545885 6.759351 3.893945 2.514804 48 H 3.111720 7.776603 5.647132 3.725479 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866610 10.172116 7.449942 5.536360 42 H 11.070711 12.230986 13.937737 11.671656 9.565975 43 H 9.655838 11.097107 13.091937 11.581337 9.260934 44 H 5.955716 7.009129 8.973051 8.261407 6.070449 45 H 4.829058 5.474625 7.277602 6.601032 4.538336 46 H 5.804389 6.861019 8.438265 6.353391 4.009240 47 H 5.388521 6.968881 8.867526 7.527499 5.133016 48 H 6.710711 8.105459 9.918221 8.070848 5.680683 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506729 0.000000 45 H 4.552398 7.169207 6.066714 1.778070 0.000000 46 H 3.522719 6.479648 6.126800 4.755432 4.377638 47 H 4.895994 6.910690 6.020166 4.915374 4.848561 48 H 3.518286 5.183631 4.622050 4.442280 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922364285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000012 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2581 2509. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2959 2759. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000015 -0.000002894 -0.000001204 2 9 -0.000001061 -0.000001309 -0.000000297 3 9 0.000000978 0.000002899 0.000000953 4 8 0.000000438 0.000000905 0.000000211 5 7 -0.000002193 0.000000740 0.000000960 6 7 -0.000002065 0.000001443 0.000001165 7 7 -0.000003001 0.000002265 0.000001840 8 7 0.000000663 -0.000000943 -0.000000505 9 7 0.000001306 0.000001202 0.000000172 10 6 -0.000002523 0.000002186 0.000001538 11 6 -0.000002415 0.000001048 0.000001051 12 6 -0.000001260 -0.000000161 0.000000304 13 6 -0.000000075 -0.000000110 0.000000134 14 6 0.000000543 -0.000001067 -0.000000619 15 6 0.000001794 -0.000000915 -0.000000903 16 6 0.000000364 -0.000001561 -0.000000693 17 6 0.000000182 -0.000002623 -0.000001135 18 6 0.000000470 -0.000001477 -0.000000851 19 6 0.000001060 0.000000848 -0.000000077 20 6 0.000000570 -0.000000892 -0.000000537 21 6 0.000000193 -0.000001431 -0.000000612 22 6 0.000000338 -0.000000865 -0.000000470 23 6 0.000001030 0.000000151 -0.000000127 24 6 0.000001342 0.000000745 -0.000000147 25 6 0.000001306 0.000000127 -0.000000282 26 6 0.000000047 0.000000410 0.000000170 27 6 0.000000506 0.000001466 0.000000487 28 6 0.000000603 0.000001856 0.000000490 29 6 0.000000029 0.000001171 0.000000524 30 6 -0.000000441 0.000000087 0.000000156 31 6 -0.000000457 -0.000000212 -0.000000082 32 1 -0.000002811 0.000002928 0.000002015 33 1 -0.000002589 0.000000825 0.000001069 34 1 0.000000497 0.000000560 0.000000081 35 1 0.000000118 -0.000001769 -0.000000748 36 1 0.000000024 -0.000003306 -0.000001359 37 1 -0.000000270 -0.000002266 -0.000000853 38 1 0.000000030 -0.000001283 -0.000000537 39 1 0.000001840 0.000001562 0.000000125 40 1 0.000001528 0.000000566 -0.000000184 41 1 0.000000869 0.000002019 0.000000623 42 1 0.000000134 0.000001493 0.000000587 43 1 -0.000000815 -0.000000472 0.000000049 44 1 -0.000001850 -0.000000933 0.000000169 45 1 -0.000001526 -0.000000582 0.000000185 46 1 0.000002277 -0.000000196 -0.000000710 47 1 0.000002309 -0.000001614 -0.000001311 48 1 0.000001950 -0.000000620 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000035 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= -1.64D-11 DEPred=-1.01D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00272 0.00291 0.00397 0.00687 Eigenvalues --- 0.00863 0.01002 0.01298 0.01348 0.01634 Eigenvalues --- 0.01745 0.01813 0.01884 0.02092 0.02101 Eigenvalues --- 0.02151 0.02157 0.02190 0.02195 0.02201 Eigenvalues --- 0.02208 0.02214 0.02217 0.02230 0.02236 Eigenvalues --- 0.02243 0.02264 0.02272 0.02282 0.02345 Eigenvalues --- 0.02489 0.02496 0.02802 0.03578 0.04470 Eigenvalues --- 0.04810 0.05016 0.05119 0.05521 0.05539 Eigenvalues --- 0.05665 0.05936 0.06685 0.06936 0.07582 Eigenvalues --- 0.08106 0.08457 0.08672 0.09462 0.12782 Eigenvalues --- 0.14830 0.15524 0.15876 0.15971 0.15980 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16027 0.16049 0.16266 0.17461 0.17884 Eigenvalues --- 0.18924 0.19636 0.21451 0.22002 0.22096 Eigenvalues --- 0.22807 0.22946 0.23057 0.23565 0.24012 Eigenvalues --- 0.24608 0.24750 0.24865 0.24891 0.25004 Eigenvalues --- 0.25101 0.25142 0.25534 0.25985 0.26901 Eigenvalues --- 0.28191 0.29352 0.30277 0.30411 0.31057 Eigenvalues --- 0.33118 0.33837 0.34114 0.34545 0.34603 Eigenvalues --- 0.34687 0.34783 0.34971 0.35388 0.35447 Eigenvalues --- 0.35493 0.35500 0.35543 0.35566 0.35593 Eigenvalues --- 0.35645 0.35790 0.36091 0.36274 0.37377 Eigenvalues --- 0.39004 0.39340 0.40002 0.42091 0.42548 Eigenvalues --- 0.43017 0.43920 0.45811 0.46059 0.46403 Eigenvalues --- 0.46737 0.46971 0.47467 0.47570 0.47686 Eigenvalues --- 0.48042 0.49699 0.50176 0.50866 0.52279 Eigenvalues --- 0.53078 0.53608 0.54165 0.56175 0.60201 Eigenvalues --- 0.64730 0.68024 1.29877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.25370983D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79014 0.20986 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 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-0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13786 -0.00000 -0.00000 -0.00000 -0.00000 3.13786 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.166373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963033 7.947576 6.664988 2 9 0 -2.011443 10.803145 2.889699 3 9 0 2.350540 9.529342 -0.057307 4 8 0 1.107031 8.410704 4.442325 5 7 0 1.134117 11.170795 5.057470 6 7 0 2.182740 10.901558 5.860795 7 7 0 2.701563 12.555815 4.412609 8 7 0 -0.483073 7.355942 6.490680 9 7 0 3.712684 4.224835 12.039279 10 6 0 3.095433 11.756235 5.439162 11 6 0 1.462039 12.153127 4.199043 12 6 0 -0.086769 10.392982 5.137942 13 6 0 -0.044985 9.172830 4.182742 14 6 0 -1.330242 8.307983 4.366148 15 6 0 -1.303576 7.079396 3.447000 16 6 0 -1.463259 7.860874 5.798781 17 6 0 -2.194683 7.256016 8.035872 18 6 0 -0.875997 7.013161 7.769690 19 6 0 2.938069 4.698154 11.320434 20 6 0 0.107472 6.424418 8.696818 21 6 0 -0.142971 6.372003 10.074304 22 6 0 0.779620 5.803773 10.938391 23 6 0 1.975757 5.285666 10.427630 24 6 0 2.242371 5.340123 9.055285 25 6 0 1.310145 5.907443 8.199253 26 6 0 0.061129 9.664453 2.744143 27 6 0 1.175352 9.353123 1.965878 28 6 0 1.265926 9.842406 0.671866 29 6 0 0.286747 10.640919 0.103432 30 6 0 -0.829754 10.957552 0.870862 31 6 0 -0.920161 10.467479 2.162843 32 1 0 4.075885 11.809052 5.890735 33 1 0 0.774305 12.537263 3.458005 34 1 0 0.973666 7.975176 5.303828 35 1 0 -2.195491 8.928275 4.118786 36 1 0 -2.751192 7.051542 8.938438 37 1 0 -1.057042 6.792589 10.479370 38 1 0 0.584430 5.766328 12.004029 39 1 0 3.171336 4.937325 8.667810 40 1 0 1.505765 5.947111 7.133985 41 1 0 1.965648 8.736307 2.373702 42 1 0 0.400126 11.002517 -0.911415 43 1 0 -1.629015 11.578359 0.483625 44 1 0 -0.935064 11.038173 4.903726 45 1 0 -0.171290 10.052971 6.171621 46 1 0 -0.415656 6.478949 3.655600 47 1 0 -2.191449 6.465225 3.611233 48 1 0 -1.283113 7.386022 2.398826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828314 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660488 4.226027 4.800454 0.000000 5 N 5.455263 3.837831 5.507722 2.827939 0.000000 6 N 5.987631 5.140843 6.077423 3.061628 1.348120 7 N 7.641776 5.253907 5.409520 4.441325 2.188839 8 N 2.555507 5.214038 7.458496 2.799413 4.384346 9 N 9.343822 12.639407 13.278578 9.056746 10.180424 10 C 7.260410 5.786910 5.977047 4.017463 2.082112 11 C 6.583982 3.949925 5.078405 3.767088 1.345142 12 C 4.072441 2.987842 5.803185 2.416292 1.449838 13 C 4.022164 2.863013 4.882996 1.405475 2.479373 14 C 2.842634 2.978216 5.882757 2.440626 3.840141 15 C 3.723303 3.831184 5.624498 2.928152 5.027475 16 C 1.734116 4.173754 7.184888 2.957816 4.272174 17 C 1.716956 6.252903 9.556496 5.014798 5.939468 18 C 2.539531 6.282319 8.831964 4.117874 5.355615 19 C 8.188707 11.525879 12.374916 8.027709 9.185534 20 C 3.984514 7.575334 9.555450 4.800538 6.068521 21 C 4.696660 8.645505 10.901189 6.118660 7.058894 22 C 6.071682 9.877510 11.715504 7.007294 7.969682 23 C 6.755359 10.156807 11.317383 6.807674 8.011349 24 C 6.293534 9.271138 10.029985 5.656577 7.155941 25 C 4.977566 7.949353 9.075867 4.519080 6.132264 26 C 5.240826 2.369253 3.620467 2.355763 2.961731 27 C 6.417432 3.621003 2.346359 2.650586 3.586582 28 C 7.575751 4.072216 1.343909 4.036258 4.584268 29 C 7.801871 3.615422 2.349614 4.946991 5.053840 30 C 6.868969 2.344340 3.607707 4.795093 4.629249 31 C 5.549104 1.353472 4.062838 3.679113 3.618505 32 H 8.065782 6.861023 6.599477 4.739279 3.123412 33 H 6.731840 3.330244 4.887691 4.255359 2.134242 34 H 4.165468 4.768260 5.749172 0.974504 3.209114 35 H 2.834438 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156047 10.634407 6.078507 6.864822 37 H 4.417726 8.637045 11.407147 6.614184 7.305263 38 H 6.771092 10.732152 12.757556 8.027777 8.818452 39 H 7.120632 9.729112 9.893836 5.846404 7.486051 40 H 4.918534 7.346140 8.078409 3.670601 5.633552 41 H 6.582487 4.511688 2.585895 2.263281 3.717632 42 H 8.834330 4.505982 2.589182 5.989970 6.016199 43 H 7.291875 2.556638 4.508652 5.761188 5.359204 44 H 4.094691 2.295678 6.138698 3.359559 2.079119 45 H 3.531280 3.836657 6.740427 2.705848 2.048157 46 H 4.207423 4.672452 5.544585 2.582476 5.136190 47 H 3.481110 4.401200 6.593684 3.918619 5.940823 48 H 4.619266 3.528193 4.881582 3.307362 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480481 6.441969 0.000000 9 N 9.224589 11.339916 7.628575 0.000000 10 C 1.319566 1.359512 5.768359 10.033172 0.000000 11 C 2.201648 1.320678 5.661099 11.375084 2.088874 12 C 2.435536 3.602604 3.348218 10.005515 3.474997 13 C 3.281329 4.363594 2.969778 10.016382 4.256148 14 C 4.615371 5.856765 2.477441 10.048888 5.712128 15 C 5.708742 6.853081 3.164442 10.350780 6.722560 16 C 4.747938 6.427261 1.301709 8.885662 6.007065 17 C 6.097768 8.073979 2.308075 7.753213 7.414864 18 C 5.302771 7.402023 1.381215 6.860040 6.610625 19 C 8.298217 10.465028 6.488033 1.157928 9.188614 20 C 5.691621 7.916931 2.466481 5.385885 6.925930 21 C 6.609044 8.853570 3.731778 4.830894 7.807801 22 C 7.330631 9.584873 4.877065 3.508256 8.428305 23 C 7.241345 9.463738 5.082466 2.596092 8.246621 24 C 6.413883 8.592527 4.250738 3.508548 7.414213 25 C 5.583100 7.776604 2.869321 4.832097 6.709227 26 C 3.968020 4.256248 4.434177 11.372021 4.565707 27 C 4.310784 4.309647 5.216602 11.584938 4.639543 28 C 5.374694 4.839092 6.565067 12.913629 5.453160 29 C 6.067121 5.297846 7.223617 13.977398 6.132101 30 C 5.829038 5.250583 6.683871 13.809300 6.075718 31 C 4.846779 4.747577 5.348167 12.568925 5.340427 32 H 2.099629 2.152039 6.401111 9.770203 1.080738 33 H 3.229956 2.150799 6.133857 12.303203 3.150019 34 H 3.214931 4.976159 1.978423 8.181295 4.337812 35 H 5.108556 6.101354 3.321218 10.943633 6.142852 36 H 6.974109 8.972887 3.350902 7.706308 8.280223 37 H 6.979331 9.173194 4.068962 5.637106 8.202715 38 H 8.164834 10.402358 5.836390 3.487609 9.234804 39 H 6.665489 8.738926 4.893292 3.488195 7.545030 40 H 5.160025 7.246433 2.520738 5.647888 6.256628 41 H 4.110384 4.391738 4.985093 10.808742 4.448980 42 H 7.003623 6.004547 8.298708 14.987678 6.939928 43 H 6.625820 5.928427 7.431467 14.701742 6.849044 44 H 3.264253 3.971082 4.035039 10.905928 4.128827 45 H 2.521541 4.196622 2.733674 9.136840 3.756205 46 H 5.583369 6.871566 2.968390 9.613027 6.584723 47 H 6.623829 7.853602 3.464555 10.531386 7.699820 48 H 6.029623 6.830792 4.169441 11.308821 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754986 2.547374 1.559964 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435068 2.956856 2.518792 1.506664 2.483360 17 C 7.216271 4.762547 4.810612 3.914175 4.677927 18 C 6.680957 4.355705 4.268601 3.669742 4.344290 19 C 10.414869 8.933304 8.936889 8.922524 9.254881 20 C 7.408303 5.334119 5.287145 4.936552 5.475458 21 C 8.397390 6.367032 6.524166 6.143344 6.765246 22 C 9.284332 7.446925 7.594032 7.342818 7.879585 23 C 9.285539 7.636719 7.628373 7.536948 7.918376 24 C 8.402919 6.804547 6.607823 6.599983 6.859422 25 C 7.418445 5.607411 5.350841 5.237073 5.548776 26 C 3.205118 2.506571 1.523982 2.531171 3.006485 27 C 3.592943 3.568787 2.536968 3.623757 3.675410 28 C 4.221240 4.698803 3.806976 4.768885 4.683795 29 C 4.521295 5.054431 4.348115 5.121328 5.137415 30 C 4.214084 4.367921 3.843129 4.414491 4.679860 31 C 3.558426 3.090519 2.553829 3.112257 3.643512 32 H 3.132476 4.460901 5.181551 6.618766 7.568361 33 H 1.081515 2.856848 3.537780 4.810473 5.840036 34 H 4.349061 2.645340 1.931025 2.509581 3.071817 35 H 4.876847 2.762382 2.165312 1.092980 2.159899 36 H 8.138757 5.719104 5.868567 4.950109 5.679107 37 H 8.632709 6.514224 6.807154 6.304169 7.042532 38 H 10.123202 8.306599 8.554119 8.274249 8.860669 39 H 8.657909 7.269072 6.957016 7.080243 7.202094 40 H 6.865161 5.126999 4.638957 4.612762 4.771616 41 H 3.906424 3.820734 2.739676 3.875074 3.819051 42 H 5.344936 6.099452 5.431050 6.173116 6.106494 43 H 4.867166 5.044433 4.688196 5.085136 5.397052 44 H 2.736020 1.091208 2.188964 2.810533 4.234356 45 H 3.312021 1.091441 2.178587 2.765482 4.189007 46 H 6.001447 4.198232 2.769886 2.164881 1.091995 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788085 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454999 2.421154 25 C 4.155710 3.758878 2.487238 3.722135 1.400448 26 C 3.861019 6.236317 5.758792 10.319577 6.777486 27 C 4.886738 7.252573 6.585414 10.596396 7.417765 28 C 6.136788 8.537787 7.935463 11.943676 8.799121 29 C 6.574813 8.974334 8.560615 12.967926 9.573783 30 C 5.854496 8.179350 7.946961 12.750298 9.092485 31 C 4.506594 6.813984 6.585667 11.490541 7.752110 32 H 6.802843 8.040633 7.145081 9.018932 7.253736 33 H 5.688104 7.593637 7.199294 11.311556 8.078162 34 H 2.489306 4.244961 3.229118 7.127223 3.829821 35 H 2.120823 4.259109 4.328722 9.803627 5.703624 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818108 2.734900 2.724664 4.588569 2.160818 38 H 6.861870 5.068423 4.649415 2.673559 3.405615 39 H 6.185301 5.879612 4.636445 2.673580 3.405811 40 H 3.776289 4.027399 2.685772 4.597580 2.150696 41 H 4.924931 7.180514 6.337260 9.863888 6.984229 42 H 7.639951 10.041078 9.638726 13.993008 10.647196 43 H 6.488300 8.720037 8.631038 13.624680 9.850636 44 H 3.342954 5.069683 4.941453 9.816880 6.063099 45 H 2.571669 3.923329 3.505836 8.053102 4.429529 46 H 2.756884 4.791195 4.174090 8.553851 5.068581 47 H 2.695081 4.494751 4.395841 9.426891 5.581208 48 H 3.437678 5.711755 5.399162 10.229277 6.520975 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038230 9.086627 9.048511 7.955386 6.740430 27 C 8.739085 9.657147 9.422637 8.215984 7.123611 28 C 10.120995 11.043034 10.790861 9.565862 8.493966 29 C 10.854796 11.875911 11.752470 10.585773 9.433741 30 C 10.305449 11.423952 11.461806 10.391258 9.153583 31 C 8.942492 10.082146 10.175669 9.154079 7.887106 32 H 8.053726 8.509264 8.218791 7.431231 6.914302 33 H 9.089953 10.064596 10.129403 9.234911 8.168297 34 H 5.155045 6.041602 5.872904 4.756738 3.573825 35 H 6.798203 8.069747 8.394607 7.545759 6.169694 36 H 2.924856 4.245395 5.261184 5.279989 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326793 9.130188 8.762008 7.500280 6.509163 42 H 11.934095 12.945612 12.796052 11.609982 10.478177 43 H 11.013428 12.183986 12.307542 11.286123 10.016430 44 H 7.009667 8.170451 8.489860 7.733002 6.498142 45 H 5.364817 6.456161 6.741707 6.029280 4.846787 46 H 6.425383 7.411045 7.280327 6.125245 4.893852 47 H 6.780578 7.934231 8.075904 7.110719 5.798466 48 H 7.825671 8.926509 8.915908 7.805331 6.523506 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533409 5.463441 6.245011 7.015339 7.070323 33 H 3.044873 3.539213 3.907239 3.884198 3.429548 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287369 8.326561 9.605331 10.008499 9.167040 37 H 8.326563 9.166213 10.530181 11.147893 10.474827 38 H 10.060552 10.676083 12.062204 12.863688 12.365117 39 H 8.192006 8.270376 9.572123 10.686460 10.632227 40 H 5.930963 6.198339 7.549161 8.540873 8.353794 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990513 4.917607 4.969251 4.035044 45 H 3.457249 4.471186 5.688342 6.113788 5.417554 46 H 3.347464 3.694230 4.800336 5.516635 5.290002 47 H 4.007620 4.731014 5.656737 5.990204 5.435517 48 H 2.667860 3.178203 3.938757 4.281080 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434404 4.966571 4.925387 0.000000 35 H 2.796664 7.125225 4.720287 3.515150 0.000000 36 H 7.805767 8.861794 8.518064 5.285647 5.201921 37 H 9.093304 8.518652 9.254982 5.684059 6.805458 38 H 11.009703 9.277777 10.904868 7.065636 8.938844 39 H 9.467712 7.466659 9.520866 5.037328 8.088519 40 H 7.143605 6.520241 7.581422 2.783101 5.628326 41 H 3.371842 5.124879 4.128229 3.185747 4.516332 42 H 3.388286 7.773735 4.646212 6.937073 6.028485 43 H 2.134549 7.863583 3.942383 6.556769 4.534118 44 H 2.799706 5.165080 2.694313 3.631154 2.580014 45 H 4.099138 4.604477 3.798627 2.526108 3.094586 46 H 4.288499 7.319820 6.177233 2.624036 3.062932 47 H 4.442077 8.545882 6.759350 3.893942 2.514805 48 H 3.111719 7.776598 5.647132 3.725478 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294402 4.960135 4.302289 0.000000 40 H 4.753683 4.298188 4.959725 2.479197 0.000000 41 H 8.257287 8.866598 10.172106 7.449949 5.536370 42 H 11.070710 12.230978 13.937731 11.671663 9.565983 43 H 9.655839 11.097102 13.091934 11.581347 9.260944 44 H 5.955708 7.009113 8.973044 8.261429 6.070470 45 H 4.829053 5.474610 7.277596 6.601057 4.538364 46 H 5.804392 6.861019 8.438262 6.353374 4.009223 47 H 5.388524 6.968885 8.867524 7.527478 5.132992 48 H 6.710713 8.105459 9.918218 8.070836 5.680672 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966562 4.506735 0.000000 45 H 4.552395 7.169209 6.066718 1.778070 0.000000 46 H 3.522717 6.479645 6.126797 4.755431 4.377637 47 H 4.895994 6.910689 6.020166 4.915373 4.848562 48 H 3.518288 5.183630 4.622048 4.442281 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921058795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000000 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2747. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000049 -0.000002998 -0.000001268 2 9 -0.000000911 -0.000001315 -0.000000219 3 9 0.000001079 0.000002872 0.000000850 4 8 0.000000440 0.000000758 0.000000253 5 7 -0.000001841 0.000000747 0.000000815 6 7 -0.000002065 0.000001366 0.000001100 7 7 -0.000002789 0.000002025 0.000001548 8 7 0.000000511 -0.000000861 -0.000000479 9 7 0.000001242 0.000001318 0.000000116 10 6 -0.000002712 0.000002327 0.000001812 11 6 -0.000002687 0.000001309 0.000001390 12 6 -0.000001474 -0.000000396 0.000000244 13 6 -0.000000170 0.000000120 -0.000000056 14 6 0.000000574 -0.000001121 -0.000000622 15 6 0.000001897 -0.000000822 -0.000000830 16 6 0.000000538 -0.000001543 -0.000000766 17 6 0.000000180 -0.000002666 -0.000001132 18 6 0.000000496 -0.000001524 -0.000000735 19 6 0.000001331 0.000000621 0.000000183 20 6 0.000000652 -0.000000947 -0.000000572 21 6 0.000000198 -0.000001478 -0.000000747 22 6 0.000000309 -0.000000914 -0.000000471 23 6 0.000000882 0.000000267 -0.000000280 24 6 0.000001425 0.000000782 -0.000000087 25 6 0.000001067 0.000000262 -0.000000243 26 6 -0.000000098 0.000000387 0.000000173 27 6 0.000000537 0.000001464 0.000000418 28 6 0.000000430 0.000001847 0.000000741 29 6 0.000000126 0.000001189 0.000000410 30 6 -0.000000403 0.000000106 0.000000161 31 6 -0.000000515 -0.000000299 0.000000109 32 1 -0.000002795 0.000002945 0.000001982 33 1 -0.000002575 0.000000813 0.000001042 34 1 0.000000503 0.000000555 0.000000103 35 1 0.000000106 -0.000001711 -0.000000768 36 1 0.000000031 -0.000003282 -0.000001373 37 1 -0.000000301 -0.000002319 -0.000000867 38 1 0.000000048 -0.000001335 -0.000000538 39 1 0.000001861 0.000001618 0.000000156 40 1 0.000001547 0.000000613 -0.000000186 41 1 0.000000846 0.000002024 0.000000568 42 1 0.000000112 0.000001508 0.000000594 43 1 -0.000000803 -0.000000446 0.000000036 44 1 -0.000001871 -0.000000863 0.000000077 45 1 -0.000001454 -0.000000554 0.000000183 46 1 0.000002244 -0.000000197 -0.000000722 47 1 0.000002253 -0.000001642 -0.000001312 48 1 0.000001946 -0.000000607 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000083 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= 2.64D-11 DEPred=-4.17D-12 R=-6.33D+00 Trust test=-6.33D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00127 0.00176 0.00319 0.00374 0.00697 Eigenvalues --- 0.00859 0.01059 0.01339 0.01547 0.01648 Eigenvalues --- 0.01787 0.01865 0.01940 0.02086 0.02101 Eigenvalues --- 0.02150 0.02157 0.02189 0.02197 0.02201 Eigenvalues --- 0.02207 0.02214 0.02223 0.02233 0.02240 Eigenvalues --- 0.02256 0.02264 0.02280 0.02310 0.02374 Eigenvalues --- 0.02491 0.02578 0.02863 0.03590 0.04467 Eigenvalues --- 0.04827 0.05080 0.05225 0.05528 0.05573 Eigenvalues --- 0.05675 0.06003 0.06675 0.06944 0.07501 Eigenvalues --- 0.08410 0.08502 0.08782 0.09459 0.12828 Eigenvalues --- 0.14958 0.15386 0.15885 0.15969 0.15979 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16025 0.16039 0.16274 0.17405 0.17889 Eigenvalues --- 0.18615 0.19746 0.21739 0.21994 0.22049 Eigenvalues --- 0.22854 0.22936 0.23101 0.23592 0.24073 Eigenvalues --- 0.24633 0.24720 0.24838 0.24926 0.25044 Eigenvalues --- 0.25074 0.25153 0.25555 0.25950 0.26823 Eigenvalues --- 0.28232 0.29345 0.30208 0.30316 0.31039 Eigenvalues --- 0.33203 0.33836 0.34159 0.34557 0.34603 Eigenvalues --- 0.34703 0.34793 0.34980 0.35392 0.35442 Eigenvalues --- 0.35494 0.35507 0.35547 0.35554 0.35593 Eigenvalues --- 0.35658 0.35792 0.36088 0.36220 0.37476 Eigenvalues --- 0.38809 0.39334 0.40149 0.42151 0.42565 Eigenvalues --- 0.43006 0.43832 0.45813 0.46092 0.46349 Eigenvalues --- 0.46874 0.46973 0.47347 0.47611 0.47701 Eigenvalues --- 0.48058 0.49602 0.49863 0.50552 0.52554 Eigenvalues --- 0.52960 0.53594 0.54178 0.56058 0.60220 Eigenvalues --- 0.64766 0.67988 1.30304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.85418368D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19323 0.80677 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 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 -0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 -0.00000 0.00000 -0.00000 1.85970 A18 1.93274 0.00000 -0.00000 0.00000 0.00000 1.93274 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91955 0.00000 -0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 0.00000 1.91079 A31 1.90981 0.00000 -0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89983 0.00000 -0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 -0.00000 0.00000 2.15801 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 -0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 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D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.953001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947587 6.664994 2 9 0 -2.011443 10.803144 2.889697 3 9 0 2.350538 9.529335 -0.057309 4 8 0 1.107030 8.410706 4.442326 5 7 0 1.134119 11.170797 5.057466 6 7 0 2.182738 10.901564 5.860797 7 7 0 2.701570 12.555812 4.412604 8 7 0 -0.483073 7.355946 6.490683 9 7 0 3.712683 4.224824 12.039276 10 6 0 3.095434 11.756238 5.439164 11 6 0 1.462046 12.153124 4.199034 12 6 0 -0.086768 10.392986 5.137939 13 6 0 -0.044985 9.172833 4.182742 14 6 0 -1.330243 8.307986 4.366151 15 6 0 -1.303578 7.079397 3.447006 16 6 0 -1.463258 7.860880 5.798784 17 6 0 -2.194681 7.256025 8.035876 18 6 0 -0.875996 7.013166 7.769694 19 6 0 2.938069 4.698146 11.320431 20 6 0 0.107473 6.424419 8.696820 21 6 0 -0.142980 6.371980 10.074303 22 6 0 0.779610 5.803747 10.938389 23 6 0 1.975756 5.285661 10.427629 24 6 0 2.242381 5.340142 9.055287 25 6 0 1.310154 5.907464 8.199256 26 6 0 0.061128 9.664452 2.744142 27 6 0 1.175350 9.353120 1.965877 28 6 0 1.265924 9.842401 0.671864 29 6 0 0.286744 10.640913 0.103429 30 6 0 -0.829756 10.957547 0.870859 31 6 0 -0.920162 10.467477 2.162841 32 1 0 4.075884 11.809057 5.890740 33 1 0 0.774316 12.537255 3.457991 34 1 0 0.973665 7.975180 5.303829 35 1 0 -2.195491 8.928278 4.118789 36 1 0 -2.751190 7.051554 8.938444 37 1 0 -1.057060 6.792549 10.479369 38 1 0 0.584412 5.766284 12.004024 39 1 0 3.171353 4.937360 8.667813 40 1 0 1.505782 5.947150 7.133990 41 1 0 1.965647 8.736305 2.373702 42 1 0 0.400123 11.002508 -0.911419 43 1 0 -1.629018 11.578353 0.483621 44 1 0 -0.935062 11.038178 4.903720 45 1 0 -0.171290 10.052979 6.171619 46 1 0 -0.415658 6.478950 3.655606 47 1 0 -2.191452 6.465228 3.611240 48 1 0 -1.283115 7.386022 2.398831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828312 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660486 4.226026 4.800454 0.000000 5 N 5.455261 3.837833 5.507722 2.827938 0.000000 6 N 5.987626 5.140845 6.077430 3.061631 1.348120 7 N 7.641774 5.253911 5.409520 4.441323 2.188839 8 N 2.555507 5.214039 7.458497 2.799413 4.384348 9 N 9.343822 12.639411 13.278578 9.056747 10.180431 10 C 7.260405 5.786913 5.977054 4.017465 2.082112 11 C 6.583981 3.949929 5.078400 3.767084 1.345142 12 C 4.072440 2.987842 5.803185 2.416292 1.449838 13 C 4.022163 2.863012 4.882996 1.405475 2.479373 14 C 2.842634 2.978215 5.882758 2.440626 3.840141 15 C 3.723303 3.831182 5.624498 2.928153 5.027475 16 C 1.734116 4.173753 7.184888 2.957815 4.272174 17 C 1.716956 6.252903 9.556496 5.014797 5.939468 18 C 2.539531 6.282320 8.831965 4.117874 5.355617 19 C 8.188708 11.525882 12.374916 8.027710 9.185541 20 C 3.984514 7.575336 9.555450 4.800539 6.068525 21 C 4.696659 8.645515 10.901197 6.118668 7.058914 22 C 6.071682 9.877520 11.715511 7.007301 7.969702 23 C 6.755360 10.156811 11.317383 6.807675 8.011355 24 C 6.293535 9.271134 10.029977 5.656571 7.155931 25 C 4.977567 7.949347 9.075859 4.519071 6.132251 26 C 5.240825 2.369252 3.620467 2.355763 2.961732 27 C 6.417431 3.621003 2.346359 2.650587 3.586582 28 C 7.575750 4.072216 1.343909 4.036259 4.584269 29 C 7.801871 3.615422 2.349614 4.946991 5.053841 30 C 6.868969 2.344340 3.607707 4.795093 4.629251 31 C 5.549103 1.353472 4.062838 3.679113 3.618507 32 H 8.065777 6.861026 6.599488 4.739282 3.123412 33 H 6.731841 3.330248 4.887678 4.255353 2.134242 34 H 4.165466 4.768259 5.749172 0.974504 3.209113 35 H 2.834438 2.249369 6.202213 3.358453 4.122659 36 H 2.452820 7.156046 10.634407 6.078506 6.864822 37 H 4.417725 8.637063 11.407160 6.614197 7.305296 38 H 6.771091 10.732166 12.757567 8.027788 8.818481 39 H 7.120633 9.729102 9.893823 5.846392 7.486031 40 H 4.918536 7.346127 8.078394 3.670581 5.633521 41 H 6.582487 4.511688 2.585895 2.263282 3.717631 42 H 8.834330 4.505982 2.589182 5.989970 6.016200 43 H 7.291874 2.556638 4.508652 5.761188 5.359206 44 H 4.094692 2.295676 6.138696 3.359559 2.079119 45 H 3.531277 3.836656 6.740427 2.705849 2.048157 46 H 4.207424 4.672451 5.544585 2.582477 5.136190 47 H 3.481112 4.401198 6.593684 3.918619 5.940823 48 H 4.619267 3.528191 4.881582 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480482 6.441970 0.000000 9 N 9.224597 11.339922 7.628575 0.000000 10 C 1.319566 1.359512 5.768360 10.033178 0.000000 11 C 2.201648 1.320678 5.661101 11.375090 2.088874 12 C 2.435536 3.602604 3.348222 10.005523 3.474997 13 C 3.281331 4.363594 2.969780 10.016386 4.256150 14 C 4.615372 5.856765 2.477441 10.048888 5.712129 15 C 5.708743 6.853080 3.164440 10.350776 6.722562 16 C 4.747936 6.427260 1.301709 8.885662 6.007064 17 C 6.097765 8.073978 2.308075 7.753214 7.414861 18 C 5.302772 7.402024 1.381215 6.860040 6.610625 19 C 8.298224 10.465033 6.488033 1.157928 9.188620 20 C 5.691624 7.916933 2.466481 5.385886 6.925932 21 C 6.609064 8.853591 3.731780 4.830894 7.807821 22 C 7.330651 9.584893 4.877066 3.508256 8.428325 23 C 7.241351 9.463743 5.082466 2.596092 8.246625 24 C 6.413871 8.592512 4.250736 3.508548 7.414198 25 C 5.583084 7.776587 2.869318 4.832098 6.709209 26 C 3.968024 4.256250 4.434177 11.372023 4.565712 27 C 4.310790 4.309647 5.216602 11.584940 4.639549 28 C 5.374701 4.839093 6.565067 12.913630 5.453167 29 C 6.067127 5.297850 7.223617 13.977399 6.132109 30 C 5.829043 5.250588 6.683872 13.809302 6.075725 31 C 4.846783 4.747581 5.348167 12.568927 5.340432 32 H 2.099629 2.152039 6.401111 9.770209 1.080738 33 H 3.229956 2.150799 6.133858 12.303209 3.150019 34 H 3.214934 4.976156 1.978423 8.181297 4.337813 35 H 5.108556 6.101355 3.321219 10.943634 6.142853 36 H 6.974105 8.972886 3.350902 7.706310 8.280219 37 H 6.979363 9.173229 4.068967 5.637106 8.202749 38 H 8.164863 10.402390 5.836393 3.487609 9.234835 39 H 6.665465 8.738897 4.893289 3.488195 7.545001 40 H 5.159991 7.246396 2.520732 5.647888 6.256591 41 H 4.110391 4.391735 4.985094 10.808742 4.448985 42 H 7.003629 6.004551 8.298709 14.987680 6.939936 43 H 6.625824 5.928433 7.431467 14.701745 6.849050 44 H 3.264252 3.971083 4.035044 10.905938 4.128826 45 H 2.521539 4.196621 2.733679 9.136850 3.756204 46 H 5.583372 6.871565 2.968388 9.613022 6.584726 47 H 6.623830 7.853602 3.464554 10.531382 7.699822 48 H 6.029626 6.830792 4.169440 11.308817 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339692 1.550136 0.000000 14 C 4.754986 2.547373 1.559964 0.000000 15 C 5.827257 3.914045 2.551046 1.534591 0.000000 16 C 5.435068 2.956857 2.518792 1.506664 2.483360 17 C 7.216273 4.762549 4.810613 3.914175 4.677927 18 C 6.680959 4.355709 4.268602 3.669742 4.344289 19 C 10.414875 8.933311 8.936892 8.922525 9.254877 20 C 7.408306 5.334125 5.287147 4.936552 5.475456 21 C 8.397411 6.367051 6.524176 6.143347 6.765242 22 C 9.284353 7.446942 7.594041 7.342820 7.879580 23 C 9.285544 7.636727 7.628375 7.536949 7.918373 24 C 8.402906 6.804542 6.607818 6.599980 6.859421 25 C 7.418430 5.607403 5.350834 5.237070 5.548776 26 C 3.205116 2.506571 1.523981 2.531171 3.006484 27 C 3.592938 3.568786 2.536968 3.623757 3.675410 28 C 4.221237 4.698802 3.806976 4.768885 4.683795 29 C 4.521294 5.054431 4.348114 5.121328 5.137414 30 C 4.214085 4.367921 3.843129 4.414490 4.679859 31 C 3.558428 3.090518 2.553828 3.112257 3.643511 32 H 3.132476 4.460901 5.181554 6.618768 7.568364 33 H 1.081515 2.856848 3.537776 4.810472 5.840032 34 H 4.349058 2.645341 1.931025 2.509581 3.071817 35 H 4.876848 2.762381 2.165312 1.092980 2.159899 36 H 8.138758 5.719104 5.868567 4.950109 5.679107 37 H 8.632743 6.514253 6.807170 6.304175 7.042527 38 H 10.123233 8.306623 8.554132 8.274253 8.860663 39 H 8.657884 7.269059 6.957005 7.080239 7.202094 40 H 6.865128 5.126977 4.638941 4.612756 4.771619 41 H 3.906418 3.820734 2.739676 3.875075 3.819052 42 H 5.344935 6.099451 5.431050 6.173116 6.106493 43 H 4.867169 5.044433 4.688196 5.085135 5.397051 44 H 2.736021 1.091208 2.188964 2.810534 4.234356 45 H 3.312021 1.091441 2.178587 2.765481 4.189007 46 H 6.001444 4.198232 2.769887 2.164881 1.091995 47 H 6.785699 4.710391 3.502150 2.169638 1.092015 48 H 5.788082 4.239787 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024268 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454999 2.421154 25 C 4.155709 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236317 5.758793 10.319580 6.777488 27 C 4.886738 7.252573 6.585415 10.596397 7.417765 28 C 6.136788 8.537787 7.935463 11.943677 8.799121 29 C 6.574813 8.974334 8.560615 12.967928 9.573784 30 C 5.854496 8.179350 7.946962 12.750300 9.092487 31 C 4.506594 6.813984 6.585668 11.490544 7.752112 32 H 6.802842 8.040628 7.145079 9.018937 7.253737 33 H 5.688105 7.593640 7.199297 11.311561 8.078167 34 H 2.489305 4.244960 3.229118 7.127224 3.829822 35 H 2.120823 4.259109 4.328722 9.803628 5.703624 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734895 2.724665 4.588569 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185298 5.879615 4.636445 2.673580 3.405811 40 H 3.776286 4.027404 2.685773 4.597580 2.150696 41 H 4.924932 7.180514 6.337261 9.863889 6.984229 42 H 7.639951 10.041078 9.638727 13.993009 10.647197 43 H 6.488300 8.720038 8.631039 13.624683 9.850638 44 H 3.342956 5.069687 4.941459 9.816890 6.063106 45 H 2.571669 3.923330 3.505841 8.053112 4.429537 46 H 2.756884 4.791194 4.174088 8.553847 5.068578 47 H 2.695081 4.494750 4.395839 9.426887 5.581205 48 H 3.437678 5.711754 5.399161 10.229273 6.520973 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086636 9.048513 7.955380 6.740423 27 C 8.739094 9.657154 9.422638 8.215977 7.123604 28 C 10.121003 11.043041 10.790861 9.565855 8.493958 29 C 10.854805 11.875919 11.752472 10.585767 9.433734 30 C 10.305458 11.423961 11.461808 10.391252 9.153576 31 C 8.942502 10.082155 10.175671 9.154074 7.887100 32 H 8.053746 8.509285 8.218795 7.431215 6.914283 33 H 9.089974 10.064617 10.129409 9.234900 8.168283 34 H 5.155052 6.041609 5.872905 4.756732 3.573817 35 H 6.798207 8.069751 8.394607 7.545757 6.169691 36 H 2.924851 4.245392 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326800 9.130194 8.762008 7.500273 6.509155 42 H 11.934104 12.945620 12.796053 11.609976 10.478170 43 H 11.013437 12.183995 12.307545 11.286118 10.016423 44 H 7.009688 8.170471 8.489869 7.732999 6.498137 45 H 5.364839 6.456181 6.741717 6.029277 4.846781 46 H 6.425377 7.411039 7.280322 6.125244 4.893852 47 H 6.780569 7.934222 8.075900 7.110720 5.798469 48 H 7.825667 8.926505 8.915905 7.805329 6.523505 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533415 5.463449 6.245021 7.015349 7.070331 33 H 3.044867 3.539202 3.907227 3.884190 3.429545 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742980 4.022200 4.969739 5.021725 4.065982 36 H 7.287369 8.326561 9.605331 10.008499 9.167040 37 H 8.326579 9.166227 10.530195 11.147908 10.474843 38 H 10.060565 10.676095 12.062216 12.863701 12.365131 39 H 8.191995 8.270363 9.572110 10.686448 10.632216 40 H 5.930946 6.198323 7.549145 8.540858 8.353779 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969249 4.035042 45 H 3.457249 4.471186 5.688342 6.113787 5.417553 46 H 3.347464 3.694231 4.800337 5.516635 5.290002 47 H 4.007619 4.731014 5.656737 5.990204 5.435516 48 H 2.667859 3.178203 3.938757 4.281079 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376328 0.000000 33 H 2.971978 4.165201 0.000000 34 H 4.434404 4.966573 4.925383 0.000000 35 H 2.796664 7.125226 4.720288 3.515149 0.000000 36 H 7.805767 8.861788 8.518068 5.285646 5.201920 37 H 9.093321 8.518684 9.255017 5.684072 6.805465 38 H 11.009717 9.277809 10.904898 7.065646 8.938849 39 H 9.467701 7.466628 9.520842 5.037317 8.088515 40 H 7.143591 6.520203 7.581391 2.783081 5.628321 41 H 3.371842 5.124887 4.128217 3.185748 4.516332 42 H 3.388286 7.773745 4.646204 6.937073 6.028485 43 H 2.134549 7.863591 3.942383 6.556769 4.534118 44 H 2.799704 5.165079 2.694316 3.631155 2.580015 45 H 4.099137 4.604475 3.798628 2.526110 3.094585 46 H 4.288498 7.319824 6.177228 2.624035 3.062932 47 H 4.442075 8.545884 6.759347 3.893941 2.514804 48 H 3.111718 7.776602 5.647127 3.725477 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753691 4.298188 4.959725 2.479197 0.000000 41 H 8.257287 8.866611 10.172116 7.449936 5.536353 42 H 11.070710 12.230993 13.937743 11.671651 9.565967 43 H 9.655838 11.097118 13.091948 11.581336 9.260930 44 H 5.955711 7.009145 8.973070 8.261418 6.070452 45 H 4.829054 5.474642 7.277623 6.601046 4.538343 46 H 5.804392 6.861012 8.438253 6.353375 4.009227 47 H 5.388524 6.968873 8.867512 7.527482 5.133002 48 H 6.710712 8.105456 9.918213 8.070835 5.680672 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966560 4.506733 0.000000 45 H 4.552396 7.169208 6.066717 1.778070 0.000000 46 H 3.522719 6.479645 6.126797 4.755432 4.377638 47 H 4.895995 6.910688 6.020164 4.915374 4.848562 48 H 3.518288 5.183629 4.622046 4.442281 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722490 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920274740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000022 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000053 -0.000002988 -0.000001264 2 9 -0.000000965 -0.000001300 -0.000000241 3 9 0.000001037 0.000002883 0.000000894 4 8 0.000000446 0.000000822 0.000000254 5 7 -0.000001984 0.000000699 0.000000841 6 7 -0.000002044 0.000001416 0.000001175 7 7 -0.000002893 0.000002075 0.000001655 8 7 0.000000583 -0.000000862 -0.000000491 9 7 0.000001281 0.000001271 0.000000152 10 6 -0.000002601 0.000002270 0.000001671 11 6 -0.000002594 0.000001319 0.000001310 12 6 -0.000001391 -0.000000311 0.000000230 13 6 -0.000000147 -0.000000034 0.000000029 14 6 0.000000592 -0.000001018 -0.000000600 15 6 0.000001828 -0.000000886 -0.000000864 16 6 0.000000432 -0.000001554 -0.000000774 17 6 0.000000172 -0.000002661 -0.000001141 18 6 0.000000461 -0.000001513 -0.000000760 19 6 0.000001177 0.000000731 0.000000033 20 6 0.000000601 -0.000000919 -0.000000527 21 6 0.000000197 -0.000001459 -0.000000678 22 6 0.000000361 -0.000000875 -0.000000467 23 6 0.000000938 0.000000224 -0.000000191 24 6 0.000001369 0.000000737 -0.000000123 25 6 0.000001214 0.000000171 -0.000000258 26 6 -0.000000059 0.000000396 0.000000145 27 6 0.000000516 0.000001459 0.000000459 28 6 0.000000509 0.000001855 0.000000622 29 6 0.000000088 0.000001189 0.000000458 30 6 -0.000000418 0.000000101 0.000000171 31 6 -0.000000483 -0.000000279 0.000000006 32 1 -0.000002799 0.000002926 0.000001993 33 1 -0.000002584 0.000000828 0.000001071 34 1 0.000000498 0.000000554 0.000000080 35 1 0.000000120 -0.000001735 -0.000000754 36 1 0.000000039 -0.000003283 -0.000001364 37 1 -0.000000271 -0.000002267 -0.000000858 38 1 0.000000051 -0.000001285 -0.000000538 39 1 0.000001843 0.000001575 0.000000141 40 1 0.000001530 0.000000569 -0.000000190 41 1 0.000000851 0.000002021 0.000000591 42 1 0.000000123 0.000001502 0.000000589 43 1 -0.000000809 -0.000000456 0.000000044 44 1 -0.000001877 -0.000000899 0.000000124 45 1 -0.000001483 -0.000000564 0.000000179 46 1 0.000002264 -0.000000196 -0.000000715 47 1 0.000002283 -0.000001632 -0.000001315 48 1 0.000001945 -0.000000615 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000026 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= -9.09D-12 DEPred=-1.95D-11 R= 4.66D-01 Trust test= 4.66D-01 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00125 0.00212 0.00285 0.00375 0.00692 Eigenvalues --- 0.00834 0.01015 0.01338 0.01394 0.01626 Eigenvalues --- 0.01757 0.01823 0.01881 0.02089 0.02100 Eigenvalues --- 0.02151 0.02157 0.02190 0.02193 0.02202 Eigenvalues --- 0.02208 0.02214 0.02217 0.02232 0.02238 Eigenvalues --- 0.02244 0.02265 0.02277 0.02285 0.02350 Eigenvalues --- 0.02488 0.02534 0.02835 0.03587 0.04476 Eigenvalues --- 0.04746 0.05033 0.05127 0.05524 0.05549 Eigenvalues --- 0.05669 0.05945 0.06666 0.06926 0.07589 Eigenvalues --- 0.08197 0.08528 0.08636 0.09470 0.12802 Eigenvalues --- 0.14640 0.15534 0.15911 0.15970 0.15981 Eigenvalues --- 0.16000 0.16001 0.16005 0.16007 0.16010 Eigenvalues --- 0.16025 0.16033 0.16296 0.17452 0.17903 Eigenvalues --- 0.18867 0.19312 0.21602 0.21996 0.22062 Eigenvalues --- 0.22759 0.22956 0.23043 0.23591 0.24009 Eigenvalues --- 0.24617 0.24790 0.24831 0.24963 0.24985 Eigenvalues --- 0.25090 0.25229 0.25512 0.25968 0.26914 Eigenvalues --- 0.28346 0.29364 0.30276 0.30416 0.31095 Eigenvalues --- 0.33141 0.33849 0.34186 0.34539 0.34587 Eigenvalues --- 0.34667 0.34793 0.34967 0.35390 0.35454 Eigenvalues --- 0.35492 0.35501 0.35541 0.35562 0.35578 Eigenvalues --- 0.35666 0.35788 0.36088 0.36284 0.37269 Eigenvalues --- 0.38703 0.39411 0.40000 0.42140 0.42555 Eigenvalues --- 0.43069 0.43958 0.45816 0.46076 0.46443 Eigenvalues --- 0.46745 0.46970 0.47425 0.47545 0.47670 Eigenvalues --- 0.48043 0.49652 0.50079 0.50564 0.52228 Eigenvalues --- 0.53065 0.53597 0.54178 0.56128 0.60123 Eigenvalues --- 0.64711 0.67560 1.29897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-2.13708798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.24897589D-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 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.138295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947520 6.664967 2 9 0 -2.011432 10.803166 2.889721 3 9 0 2.350516 9.529340 -0.057326 4 8 0 1.107023 8.410678 4.442308 5 7 0 1.134143 11.170766 5.057471 6 7 0 2.182764 10.901516 5.860793 7 7 0 2.701598 12.555782 4.412621 8 7 0 -0.483075 7.355949 6.490681 9 7 0 3.712702 4.224908 12.039305 10 6 0 3.095462 11.756192 5.439169 11 6 0 1.462070 12.153105 4.199053 12 6 0 -0.086752 10.392967 5.137942 13 6 0 -0.044986 9.172820 4.182736 14 6 0 -1.330251 8.307986 4.366146 15 6 0 -1.303605 7.079406 3.446989 16 6 0 -1.463265 7.860865 5.798775 17 6 0 -2.194700 7.255965 8.035852 18 6 0 -0.876005 7.013146 7.769683 19 6 0 2.938083 4.698212 11.320453 20 6 0 0.107470 6.424420 8.696817 21 6 0 -0.142992 6.371979 10.074298 22 6 0 0.779604 5.803767 10.938392 23 6 0 1.975764 5.285705 10.427642 24 6 0 2.242397 5.340188 9.055302 25 6 0 1.310165 5.907490 8.199263 26 6 0 0.061124 9.664451 2.744140 27 6 0 1.175339 9.353115 1.965866 28 6 0 1.265909 9.842409 0.671857 29 6 0 0.286735 10.640938 0.103436 30 6 0 -0.829756 10.957576 0.870877 31 6 0 -0.920161 10.467494 2.162854 32 1 0 4.075915 11.808999 5.890741 33 1 0 0.774340 12.537250 3.458017 34 1 0 0.973660 7.975157 5.303815 35 1 0 -2.195494 8.928291 4.118794 36 1 0 -2.751214 7.051472 8.938411 37 1 0 -1.057083 6.792531 10.479357 38 1 0 0.584399 5.766301 12.004026 39 1 0 3.171381 4.937425 8.667836 40 1 0 1.505800 5.947178 7.133998 41 1 0 1.965632 8.736288 2.373678 42 1 0 0.400111 11.002543 -0.911408 43 1 0 -1.629014 11.578395 0.483651 44 1 0 -0.935039 11.038170 4.903727 45 1 0 -0.171275 10.052955 6.171620 46 1 0 -0.415691 6.478946 3.655580 47 1 0 -2.191485 6.465245 3.611220 48 1 0 -1.283142 7.386040 2.398816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660497 4.226025 4.800457 0.000000 5 N 5.455306 3.837826 5.507721 2.827941 0.000000 6 N 5.987671 5.140838 6.077428 3.061633 1.348120 7 N 7.641818 5.253907 5.409532 4.441333 2.188839 8 N 2.555506 5.214028 7.458502 2.799410 4.384326 9 N 9.343823 12.639385 13.278592 9.056743 10.180369 10 C 7.260451 5.786908 5.977062 4.017473 2.082112 11 C 6.584024 3.949924 5.078409 3.767093 1.345142 12 C 4.072482 2.987834 5.803183 2.416293 1.449839 13 C 4.022181 2.863010 4.882997 1.405476 2.479373 14 C 2.842631 2.978214 5.882758 2.440624 3.840140 15 C 3.723274 3.831182 5.624499 2.928151 5.027474 16 C 1.734116 4.173753 7.184890 2.957816 4.272178 17 C 1.716956 6.252910 9.556503 5.014807 5.939496 18 C 2.539531 6.282315 8.831972 4.117878 5.355614 19 C 8.188709 11.525858 12.374930 8.027706 9.185483 20 C 3.984514 7.575323 9.555459 4.800539 6.068501 21 C 4.696659 8.645498 10.901207 6.118672 7.058894 22 C 6.071681 9.877498 11.715523 7.007303 7.969669 23 C 6.755360 10.156789 11.317395 6.807672 8.011305 24 C 6.293535 9.271115 10.029988 5.656562 7.155873 25 C 4.977567 7.949333 9.075869 4.519063 6.132204 26 C 5.240837 2.369252 3.620467 2.355764 2.961731 27 C 6.417439 3.621003 2.346359 2.650589 3.586582 28 C 7.575755 4.072216 1.343910 4.036260 4.584266 29 C 7.801878 3.615422 2.349614 4.946993 5.053838 30 C 6.868978 2.344341 3.607707 4.795094 4.629246 31 C 5.549116 1.353472 4.062839 3.679113 3.618502 32 H 8.065823 6.861022 6.599496 4.739290 3.123412 33 H 6.731882 3.330245 4.887687 4.255362 2.134242 34 H 4.165477 4.768255 5.749177 0.974504 3.209105 35 H 2.834440 2.249368 6.202213 3.358452 4.122656 36 H 2.452820 7.156056 10.634414 6.078517 6.864859 37 H 4.417724 8.637044 11.407170 6.614205 7.305290 38 H 6.771091 10.732143 12.757579 8.027792 8.818452 39 H 7.120633 9.729084 9.893834 5.846379 7.485961 40 H 4.918536 7.346117 8.078401 3.670566 5.633468 41 H 6.582494 4.511688 2.585894 2.263285 3.717634 42 H 8.834336 4.505983 2.589182 5.989972 6.016196 43 H 7.291884 2.556639 4.508652 5.761189 5.359200 44 H 4.094742 2.295663 6.138688 3.359560 2.079119 45 H 3.531326 3.836646 6.740428 2.705853 2.048157 46 H 4.207394 4.672452 5.544589 2.582477 5.136191 47 H 3.481066 4.401197 6.593685 3.918618 5.940822 48 H 4.619242 3.528193 4.881581 3.307359 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258978 0.000000 8 N 4.480458 6.441951 0.000000 9 N 9.224522 11.339845 7.628577 0.000000 10 C 1.319566 1.359512 5.768340 10.033096 0.000000 11 C 2.201648 1.320678 5.661082 11.375025 2.088875 12 C 2.435537 3.602604 3.348201 10.005479 3.474998 13 C 3.281331 4.363599 2.969773 10.016373 4.256154 14 C 4.615370 5.856768 2.477444 10.048893 5.712131 15 C 5.708743 6.853086 3.164460 10.350815 6.722567 16 C 4.747940 6.427266 1.301708 8.885664 6.007069 17 C 6.097796 8.074007 2.308075 7.753214 7.414892 18 C 5.302768 7.402021 1.381215 6.860041 6.610623 19 C 8.298155 10.464964 6.488035 1.157928 9.188545 20 C 5.691596 7.916908 2.466481 5.385886 6.925905 21 C 6.609045 8.853570 3.731778 4.830894 7.807802 22 C 7.330615 9.584855 4.877065 3.508256 8.428287 23 C 7.241291 9.463685 5.082467 2.596093 8.246563 24 C 6.413799 8.592447 4.250738 3.508549 7.414125 25 C 5.583025 7.776537 2.869321 4.832099 6.709153 26 C 3.968023 4.256257 4.434174 11.372015 4.565717 27 C 4.310789 4.309658 5.216604 11.584942 4.639557 28 C 5.374698 4.839102 6.565069 12.913635 5.453173 29 C 6.067123 5.297855 7.223618 13.977397 6.132111 30 C 5.829038 5.250589 6.683868 13.809291 6.075724 31 C 4.846779 4.747582 5.348162 12.568912 5.340432 32 H 2.099629 2.152038 6.401092 9.770117 1.080738 33 H 3.229956 2.150799 6.133842 12.303150 3.150020 34 H 3.214923 4.976154 1.978421 8.181292 4.337809 35 H 5.108554 6.101355 3.321217 10.943631 6.142853 36 H 6.974146 8.972924 3.350902 7.706309 8.280260 37 H 6.979363 9.173223 4.068963 5.637106 8.202747 38 H 8.164834 10.402356 5.836391 3.487608 9.234803 39 H 6.665376 8.738816 4.893293 3.488196 7.544908 40 H 5.159922 7.246341 2.520738 5.647889 6.256526 41 H 4.110392 4.391750 4.985099 10.808752 4.448997 42 H 7.003625 6.004556 8.298710 14.987680 6.939938 43 H 6.625819 5.928431 7.431462 14.701729 6.849047 44 H 3.264253 3.971078 4.035027 10.905893 4.128825 45 H 2.521541 4.196620 2.733653 9.136800 3.756204 46 H 5.583373 6.871574 2.968413 9.613072 6.584733 47 H 6.623831 7.853607 3.464580 10.531436 7.699827 48 H 6.029623 6.830797 4.169456 11.308856 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550135 0.000000 14 C 4.754988 2.547371 1.559963 0.000000 15 C 5.827262 3.914043 2.551045 1.534591 0.000000 16 C 5.435073 2.956861 2.518794 1.506664 2.483358 17 C 7.216299 4.762573 4.810624 3.914175 4.677915 18 C 6.680956 4.355706 4.268604 3.669744 4.344297 19 C 10.414816 8.933270 8.936880 8.922530 9.254915 20 C 7.408283 5.334105 5.287142 4.936555 5.475476 21 C 8.397389 6.367034 6.524172 6.143347 6.765257 22 C 9.284317 7.446916 7.594035 7.342821 7.879603 23 C 9.285494 7.636690 7.628365 7.536953 7.918405 24 C 8.402851 6.804500 6.607805 6.599987 6.859460 25 C 7.418387 5.607368 5.350823 5.237077 5.548810 26 C 3.205124 2.506569 1.523981 2.531170 3.006483 27 C 3.592949 3.568785 2.536969 3.623757 3.675410 28 C 4.221245 4.698799 3.806975 4.768885 4.683795 29 C 4.521299 5.054427 4.348114 5.121328 5.137415 30 C 4.214085 4.367915 3.843127 4.414490 4.679860 31 C 3.558429 3.090513 2.553827 3.112256 3.643510 32 H 3.132476 4.460903 5.181558 6.618770 7.568369 33 H 1.081515 2.856848 3.537781 4.810475 5.840037 34 H 4.349056 2.645334 1.931024 2.509583 3.071825 35 H 4.876848 2.762378 2.165310 1.092981 2.159899 36 H 8.138792 5.719136 5.868581 4.950109 5.679091 37 H 8.632734 6.514245 6.807169 6.304171 7.042533 38 H 10.123200 8.306599 8.554126 8.274253 8.860682 39 H 8.657817 7.269011 6.956990 7.080248 7.202140 40 H 6.865081 5.126939 4.638928 4.612766 4.771660 41 H 3.906432 3.820735 2.739678 3.875075 3.819052 42 H 5.344939 6.099447 5.431050 6.173116 6.106494 43 H 4.867166 5.044426 4.688194 5.085135 5.397052 44 H 2.736015 1.091208 2.188962 2.810532 4.234353 45 H 3.312018 1.091441 2.178588 2.765480 4.189008 46 H 6.001452 4.198232 2.769887 2.164881 1.091994 47 H 6.785703 4.710390 3.502150 2.169638 1.092015 48 H 5.788087 4.239783 2.812114 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227959 0.000000 21 C 4.715930 3.024268 2.501930 3.721213 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438165 2.789794 24 C 5.539920 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722136 1.400448 26 C 3.861020 6.236326 5.758794 10.319572 6.777486 27 C 4.886740 7.252581 6.585420 10.596400 7.417769 28 C 6.136790 8.537793 7.935468 11.943681 8.799125 29 C 6.574815 8.974340 8.560618 12.967926 9.573785 30 C 5.854497 8.179356 7.946961 12.750290 9.092482 31 C 4.506594 6.813990 6.585666 11.490530 7.752105 32 H 6.802848 8.040661 7.145078 9.018854 7.253711 33 H 5.688110 7.593664 7.199294 11.311508 8.078145 34 H 2.489308 4.244970 3.229123 7.127220 3.829822 35 H 2.120824 4.259110 4.328721 9.803626 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818108 2.734897 2.724663 4.588569 2.160818 38 H 6.861870 5.068422 4.649415 2.673558 3.405615 39 H 6.185301 5.879613 4.636445 2.673580 3.405811 40 H 3.776290 4.027402 2.685773 4.597581 2.150696 41 H 4.924935 7.180524 6.337269 9.863899 6.984238 42 H 7.639952 10.041083 9.638730 13.993010 10.647199 43 H 6.488301 8.720043 8.631037 13.624668 9.850631 44 H 3.342963 5.069716 4.941458 9.816849 6.063089 45 H 2.571675 3.923361 3.505837 8.053065 4.429513 46 H 2.756882 4.791181 4.174099 8.553894 5.068604 47 H 2.695080 4.494732 4.395850 9.426938 5.581233 48 H 3.437677 5.711744 5.399169 10.229309 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791599 2.429135 1.399063 0.000000 25 C 2.417265 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086631 9.048506 7.955374 6.740418 27 C 8.739098 9.657158 9.422641 8.215979 7.123606 28 C 10.121007 11.043046 10.790866 9.565859 8.493962 29 C 10.854804 11.875918 11.752471 10.585767 9.433735 30 C 10.305450 11.423951 11.461799 10.391246 9.153572 31 C 8.942493 10.082143 10.175659 9.154063 7.887092 32 H 8.053727 8.509246 8.218727 7.431134 6.914222 33 H 9.089953 10.064583 10.129364 9.234852 8.168246 34 H 5.155056 6.041610 5.872902 4.756723 3.573809 35 H 6.798200 8.069745 8.394605 7.545759 6.169693 36 H 2.924854 4.245393 5.261184 5.279991 4.283670 37 H 1.084665 2.135834 3.386940 3.876055 3.403819 38 H 2.149370 1.084013 2.156816 3.409619 3.875937 39 H 3.875713 3.409775 2.155856 1.084140 2.150514 40 H 3.397695 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130206 8.762018 7.500279 6.509161 42 H 11.934104 12.945619 12.796053 11.609978 10.478173 43 H 11.013426 12.183981 12.307532 11.286109 10.016418 44 H 7.009671 8.170444 8.489833 7.732960 6.498106 45 H 5.364819 6.456151 6.741675 6.029229 4.846740 46 H 6.425399 7.411070 7.280365 6.125292 4.893895 47 H 6.780590 7.934253 8.075945 7.110773 5.798516 48 H 7.825681 8.926526 8.915936 7.805366 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391323 0.000000 31 C 1.394880 2.381546 2.718952 2.393300 1.384760 32 H 5.533420 5.463457 6.245027 7.015351 7.070330 33 H 3.044876 3.539213 3.907236 3.884195 3.429546 34 H 3.199745 3.616814 5.002706 5.884062 5.638978 35 H 2.742978 4.022199 4.969738 5.021725 4.065981 36 H 7.287379 8.326570 9.605338 10.008506 9.167048 37 H 8.326577 9.166233 10.530199 11.147906 10.474835 38 H 10.060560 10.676100 12.062220 12.863698 12.365119 39 H 8.191986 8.270363 9.572114 10.686448 10.632210 40 H 5.930941 6.198323 7.549148 8.540861 8.353778 41 H 2.150786 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746500 3.990506 4.917595 4.969238 4.035030 45 H 3.457248 4.471187 5.688341 6.113784 5.417547 46 H 3.347464 3.694233 4.800339 5.516638 5.290004 47 H 4.007617 4.731013 5.656736 5.990203 5.435515 48 H 2.667856 3.178200 3.938755 4.281080 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376328 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434403 4.966569 4.925382 0.000000 35 H 2.796662 7.125227 4.720289 3.515150 0.000000 36 H 7.805776 8.861831 8.518099 5.285657 5.201921 37 H 9.093311 8.518687 9.255005 5.684079 6.805454 38 H 11.009703 9.277777 10.904866 7.065649 8.938840 39 H 9.467690 7.466524 9.520786 5.037304 8.088519 40 H 7.143585 6.520132 7.581353 2.783064 5.628327 41 H 3.371842 5.124899 4.128230 3.185754 4.516333 42 H 3.388287 7.773747 4.646208 6.937076 6.028484 43 H 2.134549 7.863588 3.942380 6.556769 4.534117 44 H 2.799693 5.165079 2.694308 3.631150 2.580012 45 H 4.099131 4.604477 3.798625 2.526105 3.094581 46 H 4.288499 7.319832 6.177236 2.624047 3.062932 47 H 4.442074 8.545890 6.759351 3.893952 2.514804 48 H 3.111718 7.776606 5.647132 3.725484 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294405 4.960134 4.302287 0.000000 40 H 4.753687 4.298187 4.959724 2.479197 0.000000 41 H 8.257297 8.866624 10.172130 7.449940 5.536355 42 H 11.070716 12.230991 13.937741 11.671654 9.565972 43 H 9.655845 11.097105 13.091932 11.581328 9.260928 44 H 5.955748 7.009136 8.973045 8.261373 6.070421 45 H 4.829091 5.474634 7.277596 6.600991 4.538299 46 H 5.804374 6.861024 8.438282 6.353431 4.009277 47 H 5.388499 6.968880 8.867539 7.527545 5.133058 48 H 6.710698 8.105460 9.918232 8.070879 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484830 5.966548 4.506720 0.000000 45 H 4.552400 7.169205 6.066710 1.778071 0.000000 46 H 3.522721 6.479648 6.126799 4.755430 4.377641 47 H 4.895995 6.910688 6.020163 4.915371 4.848563 48 H 3.518285 5.183630 4.622048 4.442275 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921972638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000049 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2591 2473. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000027 -0.000002886 -0.000001006 2 9 -0.000001370 -0.000001243 -0.000000355 3 9 0.000000760 0.000002929 0.000001151 4 8 0.000000273 0.000001147 0.000000264 5 7 -0.000002349 0.000000596 0.000001093 6 7 -0.000002196 0.000001633 0.000001710 7 7 -0.000003315 0.000002720 0.000001777 8 7 0.000001077 -0.000001039 -0.000000947 9 7 0.000001572 0.000001069 0.000000408 10 6 -0.000002552 0.000001679 0.000001155 11 6 -0.000001876 0.000001168 0.000000634 12 6 -0.000001041 0.000000362 0.000000403 13 6 0.000000316 -0.000000671 0.000000333 14 6 0.000000223 -0.000001071 -0.000000661 15 6 0.000001667 -0.000001183 -0.000001152 16 6 0.000000078 -0.000001290 -0.000000720 17 6 0.000000118 -0.000002445 -0.000001139 18 6 0.000000175 -0.000001462 -0.000000753 19 6 0.000000481 0.000001113 -0.000000636 20 6 0.000000443 -0.000000850 -0.000000570 21 6 0.000000130 -0.000001445 -0.000000157 22 6 0.000000170 -0.000000788 -0.000000315 23 6 0.000001292 0.000000039 0.000000100 24 6 0.000001433 0.000000723 -0.000000338 25 6 0.000001771 -0.000000045 -0.000000405 26 6 0.000000211 0.000000459 0.000000128 27 6 0.000000116 0.000001551 0.000000739 28 6 0.000001146 0.000001796 -0.000000049 29 6 -0.000000282 0.000001170 0.000000861 30 6 -0.000000594 0.000000164 0.000000094 31 6 -0.000000004 -0.000000360 -0.000000436 32 1 -0.000002847 0.000002878 0.000002080 33 1 -0.000002620 0.000000836 0.000001215 34 1 0.000000603 0.000000621 0.000000025 35 1 0.000000202 -0.000001986 -0.000000638 36 1 0.000000004 -0.000003323 -0.000001376 37 1 -0.000000228 -0.000002296 -0.000000852 38 1 -0.000000028 -0.000001249 -0.000000589 39 1 0.000001850 0.000001551 0.000000077 40 1 0.000001540 0.000000543 -0.000000168 41 1 0.000000911 0.000001958 0.000000694 42 1 0.000000192 0.000001504 0.000000521 43 1 -0.000000808 -0.000000467 0.000000057 44 1 -0.000001681 -0.000001092 0.000000489 45 1 -0.000001625 -0.000000649 0.000000055 46 1 0.000002274 -0.000000209 -0.000000705 47 1 0.000002423 -0.000001541 -0.000001316 48 1 0.000001934 -0.000000616 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000688 RMS 0.000000163 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= 2.27D-12 DEPred=-1.14D-11 R=-2.00D-01 Trust test=-2.00D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00229 0.00281 0.00386 0.00683 Eigenvalues --- 0.00837 0.01019 0.01320 0.01343 0.01647 Eigenvalues --- 0.01750 0.01818 0.01888 0.02085 0.02103 Eigenvalues --- 0.02151 0.02157 0.02190 0.02197 0.02202 Eigenvalues --- 0.02205 0.02213 0.02223 0.02230 0.02236 Eigenvalues --- 0.02241 0.02266 0.02274 0.02285 0.02351 Eigenvalues --- 0.02490 0.02509 0.02819 0.03596 0.04470 Eigenvalues --- 0.04808 0.04997 0.05113 0.05473 0.05549 Eigenvalues --- 0.05664 0.05937 0.06692 0.06967 0.07710 Eigenvalues --- 0.08120 0.08386 0.08680 0.09438 0.12759 Eigenvalues --- 0.14425 0.15535 0.15907 0.15972 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16026 0.16060 0.16318 0.17605 0.17889 Eigenvalues --- 0.18940 0.19895 0.21493 0.22004 0.22142 Eigenvalues --- 0.22742 0.22938 0.23083 0.23564 0.24000 Eigenvalues --- 0.24575 0.24700 0.24850 0.24913 0.25015 Eigenvalues --- 0.25089 0.25223 0.25554 0.25967 0.27390 Eigenvalues --- 0.28603 0.29357 0.30243 0.30355 0.31012 Eigenvalues --- 0.33103 0.33825 0.34061 0.34545 0.34587 Eigenvalues --- 0.34699 0.34800 0.34980 0.35387 0.35460 Eigenvalues --- 0.35489 0.35496 0.35542 0.35562 0.35596 Eigenvalues --- 0.35669 0.35795 0.36091 0.36252 0.37583 Eigenvalues --- 0.39112 0.39365 0.40143 0.42144 0.42556 Eigenvalues --- 0.43011 0.43898 0.45815 0.46028 0.46359 Eigenvalues --- 0.46765 0.46994 0.47336 0.47686 0.47730 Eigenvalues --- 0.48049 0.49617 0.50411 0.50941 0.52230 Eigenvalues --- 0.53249 0.53605 0.54192 0.56161 0.60193 Eigenvalues --- 0.64684 0.68000 1.30067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-2.95987309D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27384 0.72616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 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-0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 -0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 -0.00000 -0.00000 3.13786 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-5.015015D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.947567 6.664986 2 9 0 -2.011441 10.803150 2.889702 3 9 0 2.350534 9.529337 -0.057312 4 8 0 1.107028 8.410699 4.442322 5 7 0 1.134123 11.170789 5.057472 6 7 0 2.182743 10.901549 5.860798 7 7 0 2.701575 12.555803 4.412613 8 7 0 -0.483074 7.355945 6.490681 9 7 0 3.712690 4.224851 12.039282 10 6 0 3.095440 11.756222 5.439167 11 6 0 1.462049 12.153120 4.199045 12 6 0 -0.086766 10.392980 5.137941 13 6 0 -0.044986 9.172829 4.182740 14 6 0 -1.330245 8.307985 4.366148 15 6 0 -1.303584 7.079399 3.446999 16 6 0 -1.463261 7.860874 5.798780 17 6 0 -2.194686 7.256008 8.035869 18 6 0 -0.875998 7.013159 7.769689 19 6 0 2.938074 4.698167 11.320436 20 6 0 0.107472 6.424420 8.696818 21 6 0 -0.142979 6.371989 10.074302 22 6 0 0.779614 5.803763 10.938390 23 6 0 1.975759 5.285675 10.427631 24 6 0 2.242382 5.340147 9.055289 25 6 0 1.310154 5.907463 8.199256 26 6 0 0.061127 9.664453 2.744142 27 6 0 1.175348 9.353119 1.965875 28 6 0 1.265921 9.842404 0.671863 29 6 0 0.286744 10.640920 0.103431 30 6 0 -0.829754 10.957555 0.870863 31 6 0 -0.920161 10.467482 2.162844 32 1 0 4.075892 11.809035 5.890741 33 1 0 0.774318 12.537259 3.458006 34 1 0 0.973664 7.975174 5.303826 35 1 0 -2.195493 8.928280 4.118788 36 1 0 -2.751196 7.051531 8.938434 37 1 0 -1.057058 6.792561 10.479366 38 1 0 0.584417 5.766306 12.004026 39 1 0 3.171354 4.937364 8.667816 40 1 0 1.505780 5.947143 7.133989 41 1 0 1.965643 8.736301 2.373697 42 1 0 0.400123 11.002519 -0.911415 43 1 0 -1.629015 11.578365 0.483629 44 1 0 -0.935059 11.038174 4.903725 45 1 0 -0.171289 10.052970 6.171620 46 1 0 -0.415665 6.478950 3.655596 47 1 0 -2.191459 6.465230 3.611232 48 1 0 -1.283122 7.386027 2.398825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828318 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660489 4.226026 4.800454 0.000000 5 N 5.455271 3.837832 5.507724 2.827939 0.000000 6 N 5.987636 5.140844 6.077429 3.061629 1.348120 7 N 7.641784 5.253910 5.409524 4.441323 2.188839 8 N 2.555507 5.214036 7.458496 2.799412 4.384341 9 N 9.343822 12.639403 13.278578 9.056744 10.180410 10 C 7.260415 5.786912 5.977054 4.017463 2.082112 11 C 6.583991 3.949928 5.078407 3.767087 1.345142 12 C 4.072449 2.987841 5.803185 2.416292 1.449838 13 C 4.022168 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723297 3.831183 5.624497 2.928153 5.027475 16 C 1.734116 4.173754 7.184888 2.957815 4.272174 17 C 1.716956 6.252906 9.556496 5.014799 5.939472 18 C 2.539531 6.282319 8.831965 4.117874 5.355613 19 C 8.188708 11.525875 12.374916 8.027707 9.185521 20 C 3.984514 7.575333 9.555450 4.800537 6.068515 21 C 4.696659 8.645508 10.901194 6.118664 7.058898 22 C 6.071682 9.877512 11.715509 7.007298 7.969683 23 C 6.755360 10.156804 11.317383 6.807672 8.011338 24 C 6.293535 9.271131 10.029980 5.656570 7.155918 25 C 4.977567 7.949346 9.075862 4.519071 6.132242 26 C 5.240828 2.369252 3.620467 2.355764 2.961733 27 C 6.417433 3.621003 2.346359 2.650587 3.586585 28 C 7.575752 4.072216 1.343909 4.036259 4.584271 29 C 7.801873 3.615422 2.349614 4.946991 5.053843 30 C 6.868972 2.344340 3.607707 4.795093 4.629252 31 C 5.549107 1.353472 4.062838 3.679113 3.618507 32 H 8.065787 6.861025 6.599486 4.739278 3.123412 33 H 6.731851 3.330249 4.887690 4.255358 2.134242 34 H 4.165469 4.768259 5.749173 0.974504 3.209111 35 H 2.834439 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156050 10.634407 6.078508 6.864827 37 H 4.417725 8.637053 11.407156 6.614193 7.305279 38 H 6.771092 10.732156 12.757564 8.027783 8.818459 39 H 7.120633 9.729101 9.893827 5.846392 7.486019 40 H 4.918535 7.346130 8.078399 3.670584 5.633518 41 H 6.582488 4.511687 2.585895 2.263282 3.717634 42 H 8.834332 4.505982 2.589182 5.989970 6.016202 43 H 7.291878 2.556638 4.508652 5.761188 5.359206 44 H 4.094703 2.295675 6.138696 3.359559 2.079119 45 H 3.531287 3.836654 6.740428 2.705849 2.048157 46 H 4.207418 4.672452 5.544584 2.582477 5.136190 47 H 3.481101 4.401200 6.593684 3.918619 5.940823 48 H 4.619261 3.528192 4.881582 3.307363 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480473 6.441963 0.000000 9 N 9.224570 11.339895 7.628576 0.000000 10 C 1.319566 1.359512 5.768352 10.033149 0.000000 11 C 2.201648 1.320678 5.661095 11.375068 2.088874 12 C 2.435536 3.602604 3.348215 10.005508 3.474997 13 C 3.281330 4.363594 2.969777 10.016380 4.256149 14 C 4.615370 5.856765 2.477442 10.048889 5.712128 15 C 5.708742 6.853081 3.164445 10.350787 6.722561 16 C 4.747936 6.427260 1.301709 8.885662 6.007063 17 C 6.097769 8.073982 2.308075 7.753214 7.414865 18 C 5.302767 7.402020 1.381215 6.860040 6.610620 19 C 8.298200 10.465008 6.488033 1.157928 9.188593 20 C 5.691612 7.916922 2.466481 5.385886 6.925920 21 C 6.609047 8.853574 3.731779 4.830894 7.807804 22 C 7.330630 9.584871 4.877066 3.508256 8.428302 23 C 7.241329 9.463721 5.082466 2.596092 8.246602 24 C 6.413853 8.592496 4.250737 3.508548 7.414180 25 C 5.583072 7.776577 2.869320 4.832098 6.709197 26 C 3.968023 4.256251 4.434176 11.372019 4.565711 27 C 4.310789 4.309649 5.216601 11.584937 4.639548 28 C 5.374700 4.839095 6.565066 12.913628 5.453166 29 C 6.067126 5.297851 7.223617 13.977396 6.132108 30 C 5.829042 5.250588 6.683871 13.809297 6.075723 31 C 4.846782 4.747581 5.348166 12.568922 5.340431 32 H 2.099629 2.152039 6.401102 9.770175 1.080738 33 H 3.229956 2.150799 6.133854 12.303189 3.150019 34 H 3.214928 4.976154 1.978422 8.181293 4.337808 35 H 5.108555 6.101355 3.321218 10.943632 6.142852 36 H 6.974112 8.972892 3.350902 7.706309 8.280226 37 H 6.979346 9.173210 4.068965 5.637106 8.202730 38 H 8.164840 10.402364 5.836391 3.487609 9.234809 39 H 6.665449 8.738883 4.893291 3.488195 7.544983 40 H 5.159984 7.246393 2.520736 5.647888 6.256584 41 H 4.110390 4.391739 4.985093 10.808741 4.448985 42 H 7.003628 6.004552 8.298708 14.987677 6.939935 43 H 6.625823 5.928433 7.431466 14.701738 6.849049 44 H 3.264253 3.971082 4.035038 10.905922 4.128827 45 H 2.521540 4.196622 2.733670 9.136833 3.756205 46 H 5.583370 6.871565 2.968395 9.613036 6.584724 47 H 6.623829 7.853602 3.464560 10.531396 7.699820 48 H 6.029625 6.830794 4.169444 11.308828 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827260 3.914045 2.551046 1.534591 0.000000 16 C 5.435069 2.956857 2.518792 1.506664 2.483360 17 C 7.216276 4.762552 4.810615 3.914175 4.677925 18 C 6.680956 4.355706 4.268601 3.669742 4.344292 19 C 10.414854 8.933297 8.936887 8.922525 9.254887 20 C 7.408297 5.334117 5.287144 4.936553 5.475462 21 C 8.397395 6.367039 6.524170 6.143346 6.765248 22 C 9.284333 7.446928 7.594035 7.342819 7.879588 23 C 9.285526 7.636714 7.628371 7.536949 7.918382 24 C 8.402894 6.804532 6.607816 6.599982 6.859430 25 C 7.418423 5.607396 5.350833 5.237072 5.548784 26 C 3.205120 2.506571 1.523981 2.531171 3.006484 27 C 3.592944 3.568787 2.536968 3.623757 3.675410 28 C 4.221243 4.698803 3.806976 4.768885 4.683795 29 C 4.521299 5.054431 4.348115 5.121328 5.137414 30 C 4.214087 4.367920 3.843129 4.414491 4.679860 31 C 3.558430 3.090518 2.553829 3.112257 3.643511 32 H 3.132476 4.460901 5.181552 6.618766 7.568362 33 H 1.081515 2.856848 3.537780 4.810475 5.840037 34 H 4.349057 2.645339 1.931025 2.509582 3.071820 35 H 4.876849 2.762381 2.165311 1.092980 2.159899 36 H 8.138763 5.719110 5.868569 4.950109 5.679104 37 H 8.632725 6.514239 6.807163 6.304172 7.042531 38 H 10.123209 8.306607 8.554125 8.274252 8.860670 39 H 8.657874 7.269052 6.957005 7.080242 7.202105 40 H 6.865127 5.126975 4.638943 4.612760 4.771627 41 H 3.906425 3.820735 2.739676 3.875074 3.819051 42 H 5.344939 6.099452 5.431050 6.173116 6.106493 43 H 4.867170 5.044432 4.688196 5.085136 5.397052 44 H 2.736020 1.091208 2.188964 2.810533 4.234356 45 H 3.312021 1.091441 2.178587 2.765480 4.189007 46 H 6.001447 4.198232 2.769886 2.164881 1.091995 47 H 6.785701 4.710391 3.502150 2.169638 1.092015 48 H 5.788086 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758792 10.319576 6.777486 27 C 4.886738 7.252574 6.585415 10.596395 7.417765 28 C 6.136788 8.537788 7.935463 11.943675 8.799121 29 C 6.574813 8.974335 8.560615 12.967925 9.573783 30 C 5.854496 8.179351 7.946961 12.750296 9.092485 31 C 4.506594 6.813985 6.585667 11.490538 7.752110 32 H 6.802841 8.040633 7.145074 9.018906 7.253724 33 H 5.688106 7.593644 7.199294 11.311543 8.078158 34 H 2.489306 4.244962 3.229118 7.127221 3.829820 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734897 2.724664 4.588569 2.160818 38 H 6.861871 5.068422 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776288 4.027402 2.685773 4.597580 2.150696 41 H 4.924931 7.180515 6.337261 9.863888 6.984229 42 H 7.639951 10.041079 9.638726 13.993007 10.647196 43 H 6.488301 8.720039 8.631038 13.624677 9.850636 44 H 3.342957 5.069691 4.941456 9.816875 6.063098 45 H 2.571669 3.923334 3.505836 8.053096 4.429527 46 H 2.756884 4.791192 4.174093 8.553860 5.068586 47 H 2.695081 4.494746 4.395842 9.426900 5.581212 48 H 3.437678 5.711753 5.399163 10.229283 6.520979 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086630 9.048509 7.955380 6.740423 27 C 8.739090 9.657150 9.422636 8.215978 7.123605 28 C 10.120999 11.043038 10.790860 9.565857 8.493960 29 C 10.854800 11.875914 11.752469 10.585767 9.433735 30 C 10.305452 11.423954 11.461804 10.391252 9.153577 31 C 8.942496 10.082149 10.175667 9.154072 7.887100 32 H 8.053727 8.509260 8.218769 7.431193 6.914268 33 H 9.089959 10.064598 10.129393 9.234890 8.168278 34 H 5.155049 6.041605 5.872902 4.756731 3.573817 35 H 6.798204 8.069748 8.394606 7.545758 6.169693 36 H 2.924853 4.245394 5.261185 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130192 8.762008 7.500274 6.509157 42 H 11.934100 12.945615 12.796051 11.609977 10.478171 43 H 11.013431 12.183988 12.307540 11.286117 10.016424 44 H 7.009675 8.170456 8.489856 7.732990 6.498131 45 H 5.364824 6.456165 6.741702 6.029266 4.846772 46 H 6.425385 7.411049 7.280335 6.125256 4.893862 47 H 6.780577 7.934233 8.075912 7.110732 5.798479 48 H 7.825672 8.926512 8.915914 7.805339 6.523514 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533413 5.463446 6.245019 7.015347 7.070329 33 H 3.044874 3.539212 3.907238 3.884199 3.429551 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022199 4.969739 5.021726 4.065983 36 H 7.287371 8.326562 9.605332 10.008500 9.167042 37 H 8.326572 9.166222 10.530190 11.147901 10.474835 38 H 10.060558 10.676090 12.062211 12.863694 12.365122 39 H 8.191996 8.270366 9.572113 10.686450 10.632217 40 H 5.930950 6.198327 7.549150 8.540863 8.353783 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969248 4.035041 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347463 3.694229 4.800335 5.516635 5.290001 47 H 4.007619 4.731014 5.656737 5.990204 5.435517 48 H 2.667859 3.178203 3.938757 4.281080 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376326 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966566 4.925384 0.000000 35 H 2.796664 7.125225 4.720290 3.515150 0.000000 36 H 7.805769 8.861795 8.518072 5.285648 5.201921 37 H 9.093312 8.518666 9.254998 5.684068 6.805460 38 H 11.009708 9.277781 10.904876 7.065642 8.938845 39 H 9.467701 7.466606 9.520835 5.037317 8.088517 40 H 7.143594 6.520193 7.581393 2.783084 5.628324 41 H 3.371842 5.124884 4.128228 3.185748 4.516332 42 H 3.388286 7.773743 4.646213 6.937073 6.028485 43 H 2.134549 7.863589 3.942386 6.556769 4.534119 44 H 2.799703 5.165080 2.694313 3.631154 2.580014 45 H 4.099136 4.604477 3.798627 2.526108 3.094583 46 H 4.288498 7.319820 6.177233 2.624039 3.062932 47 H 4.442076 8.545882 6.759352 3.893944 2.514805 48 H 3.111719 7.776600 5.647134 3.725481 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709137 2.464188 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753687 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866607 10.172113 7.449939 5.536358 42 H 11.070711 12.230986 13.937737 11.671654 9.565973 43 H 9.655841 11.097109 13.091939 11.581337 9.260934 44 H 5.955717 7.009130 8.973053 8.261411 6.070451 45 H 4.829059 5.474626 7.277605 6.601036 4.538340 46 H 5.804389 6.861018 8.438264 6.353388 4.009238 47 H 5.388519 6.968879 8.867523 7.527495 5.133011 48 H 6.710710 8.105459 9.918220 8.070846 5.680681 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966559 4.506732 0.000000 45 H 4.552397 7.169208 6.066716 1.778070 0.000000 46 H 3.522716 6.479644 6.126797 4.755431 4.377638 47 H 4.895994 6.910689 6.020166 4.915373 4.848561 48 H 3.518288 5.183630 4.622047 4.442280 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921796510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000028 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2587. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2555. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000022 -0.000002970 -0.000001245 2 9 -0.000000904 -0.000001350 -0.000000298 3 9 0.000001041 0.000002882 0.000000881 4 8 0.000000423 0.000000853 0.000000184 5 7 -0.000001940 0.000000763 0.000000959 6 7 -0.000002082 0.000001326 0.000000956 7 7 -0.000002868 0.000002199 0.000001775 8 7 0.000000598 -0.000000845 -0.000000463 9 7 0.000001289 0.000001272 0.000000165 10 6 -0.000002660 0.000002270 0.000001707 11 6 -0.000002555 0.000001110 0.000001193 12 6 -0.000001393 -0.000000238 0.000000321 13 6 -0.000000127 0.000000032 -0.000000011 14 6 0.000000531 -0.000001131 -0.000000614 15 6 0.000001870 -0.000000831 -0.000000853 16 6 0.000000477 -0.000001561 -0.000000728 17 6 0.000000162 -0.000002680 -0.000001149 18 6 0.000000516 -0.000001500 -0.000000789 19 6 0.000001101 0.000000780 -0.000000035 20 6 0.000000615 -0.000000924 -0.000000563 21 6 0.000000196 -0.000001445 -0.000000704 22 6 0.000000416 -0.000000923 -0.000000489 23 6 0.000001001 0.000000192 -0.000000217 24 6 0.000001398 0.000000741 0.000000019 25 6 0.000001137 0.000000203 -0.000000246 26 6 -0.000000014 0.000000410 0.000000182 27 6 0.000000536 0.000001465 0.000000409 28 6 0.000000518 0.000001818 0.000000685 29 6 0.000000091 0.000001182 0.000000443 30 6 -0.000000421 0.000000105 0.000000163 31 6 -0.000000602 -0.000000218 0.000000127 32 1 -0.000002806 0.000002938 0.000001985 33 1 -0.000002610 0.000000817 0.000001031 34 1 0.000000488 0.000000535 0.000000139 35 1 0.000000120 -0.000001733 -0.000000770 36 1 0.000000017 -0.000003306 -0.000001371 37 1 -0.000000294 -0.000002295 -0.000000859 38 1 0.000000037 -0.000001301 -0.000000541 39 1 0.000001828 0.000001602 0.000000137 40 1 0.000001533 0.000000586 -0.000000203 41 1 0.000000854 0.000002015 0.000000584 42 1 0.000000123 0.000001509 0.000000581 43 1 -0.000000803 -0.000000447 0.000000037 44 1 -0.000001862 -0.000000893 0.000000114 45 1 -0.000001479 -0.000000573 0.000000202 46 1 0.000002261 -0.000000206 -0.000000715 47 1 0.000002274 -0.000001630 -0.000001311 48 1 0.000001947 -0.000000605 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000053 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= -1.41D-11 DEPred=-5.02D-11 R= 2.81D-01 Trust test= 2.81D-01 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00169 0.00293 0.00377 0.00705 Eigenvalues --- 0.00821 0.01032 0.01343 0.01490 0.01646 Eigenvalues --- 0.01787 0.01859 0.01903 0.02081 0.02101 Eigenvalues --- 0.02150 0.02157 0.02190 0.02195 0.02200 Eigenvalues --- 0.02206 0.02214 0.02223 0.02233 0.02240 Eigenvalues --- 0.02253 0.02265 0.02279 0.02302 0.02354 Eigenvalues --- 0.02493 0.02601 0.02815 0.03593 0.04466 Eigenvalues --- 0.04783 0.05073 0.05120 0.05537 0.05572 Eigenvalues --- 0.05674 0.05961 0.06675 0.06911 0.07615 Eigenvalues --- 0.08454 0.08584 0.08722 0.09530 0.12893 Eigenvalues --- 0.14814 0.15494 0.15903 0.15974 0.15983 Eigenvalues --- 0.16000 0.16001 0.16005 0.16006 0.16009 Eigenvalues --- 0.16028 0.16046 0.16319 0.17436 0.17865 Eigenvalues --- 0.18792 0.19656 0.21785 0.22019 0.22108 Eigenvalues --- 0.22877 0.22949 0.23114 0.23615 0.24070 Eigenvalues --- 0.24656 0.24786 0.24816 0.24936 0.25046 Eigenvalues --- 0.25107 0.25235 0.25561 0.25968 0.26910 Eigenvalues --- 0.28488 0.29360 0.30317 0.30397 0.31112 Eigenvalues --- 0.33258 0.34025 0.34235 0.34564 0.34591 Eigenvalues --- 0.34674 0.34804 0.34988 0.35403 0.35468 Eigenvalues --- 0.35492 0.35503 0.35546 0.35559 0.35595 Eigenvalues --- 0.35688 0.35801 0.36097 0.36369 0.37639 Eigenvalues --- 0.38812 0.39297 0.40199 0.42178 0.42563 Eigenvalues --- 0.42994 0.43921 0.45817 0.46059 0.46423 Eigenvalues --- 0.46888 0.46999 0.47282 0.47655 0.47718 Eigenvalues --- 0.48049 0.49413 0.50315 0.50404 0.52493 Eigenvalues --- 0.52977 0.53579 0.54188 0.56076 0.60166 Eigenvalues --- 0.64707 0.67834 1.30316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.75129174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66529 0.33471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 -0.00000 0.00000 -0.00000 1.90235 A17 1.85970 0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 -0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91955 0.00000 -0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 0.00000 1.89983 A37 1.89910 0.00000 -0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 -0.00000 0.00000 2.15802 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 -0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.122581D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947563 6.664985 2 9 0 -2.011439 10.803153 2.889706 3 9 0 2.350528 9.529333 -0.057316 4 8 0 1.107026 8.410695 4.442319 5 7 0 1.134130 11.170785 5.057468 6 7 0 2.182750 10.901544 5.860795 7 7 0 2.701585 12.555796 4.412608 8 7 0 -0.483075 7.355948 6.490683 9 7 0 3.712692 4.224860 12.039286 10 6 0 3.095447 11.756216 5.439164 11 6 0 1.462059 12.153114 4.199040 12 6 0 -0.086761 10.392979 5.137940 13 6 0 -0.044986 9.172828 4.182740 14 6 0 -1.330247 8.307987 4.366150 15 6 0 -1.303590 7.079402 3.447000 16 6 0 -1.463262 7.860876 5.798782 17 6 0 -2.194689 7.256003 8.035868 18 6 0 -0.876000 7.013159 7.769690 19 6 0 2.938075 4.698174 11.320439 20 6 0 0.107471 6.424420 8.696819 21 6 0 -0.142990 6.371969 10.074300 22 6 0 0.779603 5.803745 10.938389 23 6 0 1.975760 5.285679 10.427634 24 6 0 2.242392 5.340172 9.055294 25 6 0 1.310163 5.907486 8.199260 26 6 0 0.061126 9.664452 2.744142 27 6 0 1.175345 9.353117 1.965873 28 6 0 1.265917 9.842402 0.671861 29 6 0 0.286740 10.640921 0.103431 30 6 0 -0.829756 10.957557 0.870865 31 6 0 -0.920162 10.467484 2.162846 32 1 0 4.075899 11.809029 5.890739 33 1 0 0.774329 12.537251 3.457999 34 1 0 0.973663 7.975173 5.303825 35 1 0 -2.195493 8.928285 4.118792 36 1 0 -2.751200 7.051524 8.938432 37 1 0 -1.057078 6.792523 10.479363 38 1 0 0.584398 5.766272 12.004023 39 1 0 3.171373 4.937406 8.667823 40 1 0 1.505798 5.947181 7.133996 41 1 0 1.965640 8.736297 2.373693 42 1 0 0.400118 11.002519 -0.911415 43 1 0 -1.629016 11.578369 0.483632 44 1 0 -0.935052 11.038177 4.903725 45 1 0 -0.171283 10.052970 6.171620 46 1 0 -0.415673 6.478950 3.655596 47 1 0 -2.191467 6.465236 3.611233 48 1 0 -1.283128 7.386031 2.398826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828320 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660491 4.226026 4.800454 0.000000 5 N 5.455279 3.837831 5.507722 2.827938 0.000000 6 N 5.987644 5.140843 6.077429 3.061630 1.348120 7 N 7.641792 5.253911 5.409523 4.441324 2.188839 8 N 2.555507 5.214035 7.458498 2.799412 4.384339 9 N 9.343823 12.639400 13.278580 9.056744 10.180404 10 C 7.260423 5.786912 5.977056 4.017465 2.082111 11 C 6.583999 3.949928 5.078402 3.767085 1.345142 12 C 4.072457 2.987840 5.803184 2.416292 1.449839 13 C 4.022170 2.863012 4.882996 1.405475 2.479373 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723292 3.831181 5.624497 2.928153 5.027475 16 C 1.734116 4.173753 7.184888 2.957815 4.272176 17 C 1.716956 6.252907 9.556498 5.014801 5.939480 18 C 2.539531 6.282319 8.831967 4.117876 5.355616 19 C 8.188708 11.525872 12.374919 8.027707 9.185517 20 C 3.984514 7.575332 9.555452 4.800538 6.068516 21 C 4.696659 8.645513 10.901203 6.118672 7.058914 22 C 6.071681 9.877515 11.715517 7.007304 7.969695 23 C 6.755360 10.156802 11.317385 6.807673 8.011335 24 C 6.293536 9.271123 10.029976 5.656563 7.155900 25 C 4.977568 7.949338 9.075857 4.519063 6.132223 26 C 5.240830 2.369252 3.620467 2.355764 2.961732 27 C 6.417434 3.621003 2.346359 2.650587 3.586582 28 C 7.575752 4.072216 1.343909 4.036259 4.584268 29 C 7.801874 3.615422 2.349614 4.946992 5.053841 30 C 6.868973 2.344341 3.607707 4.795093 4.629250 31 C 5.549109 1.353472 4.062838 3.679113 3.618506 32 H 8.065795 6.861025 6.599490 4.739282 3.123412 33 H 6.731859 3.330248 4.887680 4.255354 2.134242 34 H 4.165471 4.768258 5.749174 0.974504 3.209108 35 H 2.834439 2.249369 6.202213 3.358453 4.122658 36 H 2.452820 7.156051 10.634409 6.078511 6.864837 37 H 4.417724 8.637063 11.407169 6.614206 7.305307 38 H 6.771091 10.732163 12.757575 8.027794 8.818480 39 H 7.120634 9.729090 9.893818 5.846379 7.485989 40 H 4.918537 7.346116 8.078387 3.670564 5.633484 41 H 6.582490 4.511687 2.585894 2.263282 3.717632 42 H 8.834332 4.505982 2.589182 5.989971 6.016199 43 H 7.291879 2.556638 4.508652 5.761188 5.359205 44 H 4.094712 2.295674 6.138695 3.359559 2.079119 45 H 3.531297 3.836654 6.740428 2.705850 2.048157 46 H 4.207413 4.672451 5.544585 2.582478 5.136190 47 H 3.481094 4.401197 6.593683 3.918619 5.940823 48 H 4.619257 3.528190 4.881581 3.307362 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480472 6.441961 0.000000 9 N 9.224564 11.339888 7.628576 0.000000 10 C 1.319566 1.359512 5.768351 10.033142 0.000000 11 C 2.201648 1.320678 5.661093 11.375062 2.088874 12 C 2.435536 3.602604 3.348214 10.005504 3.474997 13 C 3.281331 4.363595 2.969777 10.016379 4.256150 14 C 4.615371 5.856766 2.477442 10.048890 5.712129 15 C 5.708743 6.853081 3.164448 10.350792 6.722562 16 C 4.747937 6.427262 1.301709 8.885663 6.007065 17 C 6.097777 8.073990 2.308075 7.753215 7.414873 18 C 5.302770 7.402023 1.381215 6.860040 6.610624 19 C 8.298194 10.465003 6.488033 1.157928 9.188587 20 C 5.691612 7.916923 2.466481 5.385886 6.925920 21 C 6.609065 8.853591 3.731781 4.830893 7.807822 22 C 7.330643 9.584885 4.877067 3.508256 8.428317 23 C 7.241325 9.463718 5.082466 2.596092 8.246598 24 C 6.413832 8.592475 4.250736 3.508548 7.414157 25 C 5.583050 7.776556 2.869318 4.832098 6.709175 26 C 3.968024 4.256251 4.434176 11.372019 4.565712 27 C 4.310790 4.309649 5.216602 11.584938 4.639550 28 C 5.374700 4.839095 6.565067 12.913630 5.453168 29 C 6.067126 5.297851 7.223617 13.977396 6.132109 30 C 5.829042 5.250588 6.683870 13.809296 6.075725 31 C 4.846782 4.747581 5.348165 12.568920 5.340432 32 H 2.099629 2.152039 6.401102 9.770168 1.080738 33 H 3.229956 2.150799 6.133851 12.303183 3.150019 34 H 3.214927 4.976152 1.978423 8.181293 4.337808 35 H 5.108556 6.101356 3.321218 10.943632 6.142852 36 H 6.974121 8.972902 3.350902 7.706311 8.280236 37 H 6.979377 9.173243 4.068968 5.637106 8.202764 38 H 8.164863 10.402389 5.836393 3.487609 9.234835 39 H 6.665413 8.738846 4.893289 3.488196 7.544944 40 H 5.159943 7.246354 2.520732 5.647889 6.256543 41 H 4.110391 4.391738 4.985094 10.808744 4.448988 42 H 7.003628 6.004552 8.298709 14.987678 6.939936 43 H 6.625823 5.928433 7.431465 14.701737 6.849049 44 H 3.264252 3.971082 4.035037 10.905918 4.128826 45 H 2.521539 4.196621 2.733668 9.136829 3.756204 46 H 5.583372 6.871567 2.968398 9.613042 6.584727 47 H 6.623830 7.853603 3.464564 10.531403 7.699822 48 H 6.029624 6.830792 4.169447 11.308833 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339693 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827258 3.914045 2.551046 1.534591 0.000000 16 C 5.435070 2.956859 2.518793 1.506664 2.483360 17 C 7.216284 4.762559 4.810617 3.914175 4.677922 18 C 6.680958 4.355708 4.268603 3.669743 4.344292 19 C 10.414850 8.933294 8.936886 8.922526 9.254892 20 C 7.408297 5.334117 5.287145 4.936553 5.475464 21 C 8.397410 6.367050 6.524178 6.143348 6.765247 22 C 9.284345 7.446937 7.594041 7.342822 7.879588 23 C 9.285523 7.636711 7.628371 7.536950 7.918386 24 C 8.402875 6.804519 6.607809 6.599982 6.859437 25 C 7.418404 5.607382 5.350825 5.237071 5.548791 26 C 3.205118 2.506570 1.523981 2.531171 3.006484 27 C 3.592940 3.568786 2.536968 3.623757 3.675409 28 C 4.221238 4.698802 3.806976 4.768885 4.683794 29 C 4.521295 5.054430 4.348114 5.121327 5.137413 30 C 4.214085 4.367919 3.843128 4.414490 4.679859 31 C 3.558428 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460901 5.181554 6.618768 7.568364 33 H 1.081515 2.856848 3.537777 4.810473 5.840033 34 H 4.349055 2.645337 1.931025 2.509583 3.071822 35 H 4.876849 2.762381 2.165311 1.092980 2.159899 36 H 8.138773 5.719117 5.868572 4.950109 5.679101 37 H 8.632755 6.514261 6.807176 6.304176 7.042528 38 H 10.123231 8.306622 8.554134 8.274255 8.860669 39 H 8.657842 7.269030 6.956992 7.080240 7.202114 40 H 6.865092 5.126949 4.638927 4.612757 4.771638 41 H 3.906421 3.820734 2.739676 3.875075 3.819051 42 H 5.344936 6.099450 5.431050 6.173116 6.106492 43 H 4.867168 5.044431 4.688195 5.085136 5.397051 44 H 2.736020 1.091208 2.188964 2.810534 4.234356 45 H 3.312021 1.091441 2.178588 2.765481 4.189008 46 H 6.001446 4.198233 2.769887 2.164881 1.091995 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788083 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939366 3.765108 2.454999 2.421154 25 C 4.155709 3.758881 2.487238 3.722135 1.400448 26 C 3.861019 6.236321 5.758793 10.319575 6.777487 27 C 4.886739 7.252575 6.585417 10.596396 7.417766 28 C 6.136789 8.537789 7.935465 11.943676 8.799122 29 C 6.574813 8.974336 8.560616 12.967925 9.573784 30 C 5.854496 8.179353 7.946962 12.750295 9.092485 31 C 4.506594 6.813987 6.585667 11.490537 7.752109 32 H 6.802843 8.040641 7.145078 9.018900 7.253725 33 H 5.688107 7.593651 7.199296 11.311538 8.078158 34 H 2.489307 4.244964 3.229120 7.127221 3.829822 35 H 2.120823 4.259109 4.328722 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734893 2.724664 4.588568 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879616 4.636445 2.673580 3.405811 40 H 3.776286 4.027405 2.685773 4.597580 2.150696 41 H 4.924932 7.180517 6.337263 9.863890 6.984231 42 H 7.639951 10.041080 9.638727 13.993008 10.647197 43 H 6.488301 8.720040 8.631038 13.624676 9.850636 44 H 3.342959 5.069699 4.941459 9.816872 6.063099 45 H 2.571672 3.923343 3.505839 8.053092 4.429527 46 H 2.756884 4.791189 4.174093 8.553866 5.068588 47 H 2.695081 4.494743 4.395843 9.426907 5.581216 48 H 3.437677 5.711750 5.399164 10.229287 6.520980 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038242 9.086636 9.048509 7.955373 6.740416 27 C 8.739098 9.657157 9.422638 8.215972 7.123599 28 C 10.121007 11.043045 10.790861 9.565852 8.493954 29 C 10.854807 11.875921 11.752470 10.585762 9.433730 30 C 10.305459 11.423960 11.461803 10.391246 9.153571 31 C 8.942502 10.082153 10.175666 9.154066 7.887093 32 H 8.053746 8.509276 8.218765 7.431169 6.914245 33 H 9.089973 10.064610 10.129390 9.234873 8.168260 34 H 5.155057 6.041611 5.872903 4.756724 3.573809 35 H 6.798206 8.069749 8.394606 7.545756 6.169691 36 H 2.924850 4.245392 5.261186 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130200 8.762010 7.500270 6.509152 42 H 11.934107 12.945622 12.796052 11.609972 10.478166 43 H 11.013437 12.183993 12.307539 11.286111 10.016417 44 H 7.009686 8.170465 8.489854 7.732977 6.498118 45 H 5.364837 6.456174 6.741699 6.029252 4.846757 46 H 6.425385 7.411050 7.280340 6.125265 4.893871 47 H 6.780575 7.934232 8.075918 7.110744 5.798491 48 H 7.825672 8.926513 8.915917 7.805345 6.523519 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533415 5.463450 6.245022 7.015350 7.070331 33 H 3.044869 3.539204 3.907229 3.884191 3.429545 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022200 4.969739 5.021725 4.065982 36 H 7.287373 8.326564 9.605333 10.008501 9.167043 37 H 8.326584 9.166235 10.530202 11.147914 10.474847 38 H 10.060567 10.676100 12.062221 12.863704 12.365131 39 H 8.191984 8.270355 9.572103 10.686440 10.632206 40 H 5.930936 6.198313 7.549137 8.540851 8.353771 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347464 3.694230 4.800336 5.516635 5.290001 47 H 4.007618 4.731013 5.656736 5.990202 5.435515 48 H 2.667858 3.178201 3.938756 4.281078 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376328 0.000000 33 H 2.971979 4.165201 0.000000 34 H 4.434404 4.966567 4.925380 0.000000 35 H 2.796664 7.125226 4.720289 3.515150 0.000000 36 H 7.805771 8.861805 8.518081 5.285651 5.201920 37 H 9.093324 8.518701 9.255026 5.684080 6.805464 38 H 11.009716 9.277809 10.904896 7.065651 8.938847 39 H 9.467690 7.466564 9.520806 5.037305 8.088514 40 H 7.143581 6.520151 7.581360 2.783064 5.628320 41 H 3.371842 5.124889 4.128220 3.185749 4.516332 42 H 3.388286 7.773746 4.646205 6.937074 6.028485 43 H 2.134549 7.863591 3.942382 6.556769 4.534119 44 H 2.799702 5.165079 2.694314 3.631153 2.580015 45 H 4.099135 4.604475 3.798627 2.526106 3.094584 46 H 4.288498 7.319825 6.177230 2.624043 3.062932 47 H 4.442075 8.545885 6.759348 3.893947 2.514804 48 H 3.111717 7.776602 5.647127 3.725482 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294410 4.960135 4.302288 0.000000 40 H 4.753693 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866621 10.172125 7.449929 5.536344 42 H 11.070712 12.230998 13.937747 11.671644 9.565961 43 H 9.655842 11.097120 13.091947 11.581326 9.260922 44 H 5.955725 7.009152 8.973067 8.261391 6.070428 45 H 4.829069 5.474651 7.277620 6.601014 4.538312 46 H 5.804385 6.861015 8.438263 6.353400 4.009251 47 H 5.388514 6.968871 8.867519 7.527511 5.133031 48 H 6.710707 8.105457 9.918220 8.070854 5.680689 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506730 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522718 6.479644 6.126796 4.755432 4.377640 47 H 4.895994 6.910687 6.020163 4.915374 4.848563 48 H 3.518287 5.183628 4.622045 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922026622 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000009 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2365 2260. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3305 1966. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000024 -0.000002943 -0.000001222 2 9 -0.000001031 -0.000001280 -0.000000278 3 9 0.000000992 0.000002897 0.000000933 4 8 0.000000447 0.000000880 0.000000257 5 7 -0.000002101 0.000000600 0.000000862 6 7 -0.000002089 0.000001607 0.000001265 7 7 -0.000002952 0.000002187 0.000001773 8 7 0.000000672 -0.000000901 -0.000000499 9 7 0.000001269 0.000001254 0.000000135 10 6 -0.000002462 0.000002101 0.000001530 11 6 -0.000002578 0.000001254 0.000001237 12 6 -0.000001261 -0.000000211 0.000000215 13 6 -0.000000136 -0.000000138 0.000000115 14 6 0.000000604 -0.000000997 -0.000000607 15 6 0.000001771 -0.000000929 -0.000000895 16 6 0.000000357 -0.000001570 -0.000000726 17 6 0.000000194 -0.000002633 -0.000001128 18 6 0.000000450 -0.000001497 -0.000000819 19 6 0.000001300 0.000000681 0.000000148 20 6 0.000000574 -0.000000906 -0.000000504 21 6 0.000000192 -0.000001403 -0.000000679 22 6 0.000000201 -0.000000760 -0.000000416 23 6 0.000000933 0.000000215 -0.000000195 24 6 0.000001338 0.000000734 -0.000000348 25 6 0.000001254 0.000000119 -0.000000286 26 6 0.000000017 0.000000382 0.000000108 27 6 0.000000476 0.000001455 0.000000516 28 6 0.000000580 0.000001857 0.000000518 29 6 0.000000058 0.000001190 0.000000498 30 6 -0.000000443 0.000000097 0.000000183 31 6 -0.000000455 -0.000000266 -0.000000080 32 1 -0.000002793 0.000002924 0.000002010 33 1 -0.000002586 0.000000853 0.000001078 34 1 0.000000484 0.000000554 0.000000055 35 1 0.000000126 -0.000001761 -0.000000742 36 1 0.000000036 -0.000003292 -0.000001368 37 1 -0.000000237 -0.000002243 -0.000000846 38 1 0.000000063 -0.000001258 -0.000000502 39 1 0.000001862 0.000001517 0.000000132 40 1 0.000001524 0.000000527 -0.000000173 41 1 0.000000857 0.000002022 0.000000612 42 1 0.000000133 0.000001500 0.000000587 43 1 -0.000000817 -0.000000461 0.000000048 44 1 -0.000001869 -0.000000930 0.000000168 45 1 -0.000001520 -0.000000585 0.000000175 46 1 0.000002281 -0.000000194 -0.000000710 47 1 0.000002310 -0.000001622 -0.000001316 48 1 0.000001950 -0.000000627 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000250 RMS 0.000000065 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= -1.41D-11 DEPred=-1.12D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 3.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00267 0.00293 0.00400 0.00654 Eigenvalues --- 0.00769 0.01009 0.01336 0.01356 0.01632 Eigenvalues --- 0.01751 0.01821 0.01880 0.02079 0.02101 Eigenvalues --- 0.02150 0.02158 0.02190 0.02196 0.02203 Eigenvalues --- 0.02204 0.02214 0.02220 0.02234 0.02241 Eigenvalues --- 0.02244 0.02266 0.02275 0.02288 0.02361 Eigenvalues --- 0.02488 0.02556 0.02833 0.03628 0.04480 Eigenvalues --- 0.04772 0.04998 0.05116 0.05496 0.05551 Eigenvalues --- 0.05665 0.05938 0.06670 0.06925 0.07712 Eigenvalues --- 0.08150 0.08460 0.08664 0.09455 0.12778 Eigenvalues --- 0.14254 0.15546 0.15895 0.15970 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16025 0.16043 0.16313 0.17469 0.17908 Eigenvalues --- 0.18928 0.19709 0.21658 0.22002 0.22157 Eigenvalues --- 0.22690 0.22965 0.23047 0.23592 0.24000 Eigenvalues --- 0.24635 0.24802 0.24822 0.24916 0.24998 Eigenvalues --- 0.25110 0.25284 0.25565 0.25974 0.27351 Eigenvalues --- 0.28660 0.29365 0.30324 0.30351 0.31061 Eigenvalues --- 0.33121 0.33787 0.34098 0.34542 0.34571 Eigenvalues --- 0.34674 0.34814 0.34973 0.35408 0.35468 Eigenvalues --- 0.35492 0.35496 0.35540 0.35561 0.35594 Eigenvalues --- 0.35692 0.35796 0.36093 0.36298 0.37507 Eigenvalues --- 0.38907 0.39408 0.40028 0.42183 0.42560 Eigenvalues --- 0.43025 0.43938 0.45816 0.45985 0.46396 Eigenvalues --- 0.46744 0.46988 0.47374 0.47612 0.47668 Eigenvalues --- 0.48042 0.49369 0.50337 0.50638 0.52186 Eigenvalues --- 0.53160 0.53593 0.54191 0.56213 0.60137 Eigenvalues --- 0.64654 0.67704 1.29972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-9.38009466D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30083105D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 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1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-4.328320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963030 7.947576 6.664984 2 9 0 -2.011441 10.803142 2.889700 3 9 0 2.350547 9.529353 -0.057304 4 8 0 1.107034 8.410702 4.442324 5 7 0 1.134108 11.170795 5.057475 6 7 0 2.182737 10.901558 5.860792 7 7 0 2.701539 12.555839 4.412626 8 7 0 -0.483072 7.355932 6.490674 9 7 0 3.712680 4.224832 12.039280 10 6 0 3.095422 11.756247 5.439164 11 6 0 1.462016 12.153144 4.199061 12 6 0 -0.086773 10.392974 5.137945 13 6 0 -0.044983 9.172826 4.182741 14 6 0 -1.330238 8.307974 4.366142 15 6 0 -1.303563 7.079387 3.446994 16 6 0 -1.463257 7.860865 5.798774 17 6 0 -2.194680 7.256018 8.035869 18 6 0 -0.875995 7.013158 7.769686 19 6 0 2.938066 4.698152 11.320434 20 6 0 0.107473 6.424415 8.696815 21 6 0 -0.142947 6.372052 10.074307 22 6 0 0.779643 5.803822 10.938396 23 6 0 1.975754 5.285663 10.427629 24 6 0 2.242346 5.340068 9.055277 25 6 0 1.310121 5.907389 8.199244 26 6 0 0.061132 9.664454 2.744144 27 6 0 1.175356 9.353127 1.965880 28 6 0 1.265931 9.842413 0.671868 29 6 0 0.286752 10.640927 0.103435 30 6 0 -0.829750 10.957556 0.870865 31 6 0 -0.920158 10.467480 2.162844 32 1 0 4.075876 11.809066 5.890732 33 1 0 0.774275 12.537283 3.458032 34 1 0 0.973667 7.975169 5.303823 35 1 0 -2.195488 8.928263 4.118776 36 1 0 -2.751187 7.051547 8.938437 37 1 0 -1.056998 6.792682 10.479376 38 1 0 0.584472 5.766418 12.004038 39 1 0 3.171292 4.937230 8.667798 40 1 0 1.505722 5.947018 7.133970 41 1 0 1.965653 8.736311 2.373703 42 1 0 0.400131 11.002528 -0.911410 43 1 0 -1.629012 11.578363 0.483629 44 1 0 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6.252897 9.556494 5.014796 5.939456 18 C 2.539531 6.282315 8.831963 4.117872 5.355609 19 C 8.188706 11.525876 12.374919 8.027709 9.185533 20 C 3.984513 7.575331 9.555450 4.800537 6.068517 21 C 4.696661 8.645485 10.901174 6.118642 7.058852 22 C 6.071682 9.877492 11.715491 7.007279 7.969646 23 C 6.755358 10.156804 11.317384 6.807673 8.011347 24 C 6.293531 9.271150 10.030002 5.656594 7.155975 25 C 4.977563 7.949367 9.075885 4.519100 6.132303 26 C 5.240822 2.369253 3.620467 2.355763 2.961730 27 C 6.417429 3.621004 2.346359 2.650587 3.586584 28 C 7.575748 4.072216 1.343909 4.036258 4.584269 29 C 7.801868 3.615422 2.349614 4.946991 5.053839 30 C 6.868965 2.344340 3.607707 4.795093 4.629246 31 C 5.549099 1.353472 4.062838 3.679113 3.618501 32 H 8.065778 6.861014 6.599469 4.739281 3.123413 33 H 6.731820 3.330234 4.887726 4.255377 2.134242 34 H 4.165466 4.768260 5.749172 0.974504 3.209121 35 H 2.834439 2.249372 6.202208 3.358453 4.122659 36 H 2.452822 7.156041 10.634405 6.078504 6.864808 37 H 4.417728 8.637010 11.407118 6.614153 7.305192 38 H 6.771094 10.732125 12.757534 8.027754 8.818397 39 H 7.120629 9.729135 9.893868 5.846435 7.486113 40 H 4.918529 7.346170 8.078446 3.670648 5.633629 41 H 6.582485 4.511688 2.585895 2.263281 3.717636 42 H 8.834327 4.505982 2.589181 5.989970 6.016197 43 H 7.291870 2.556637 4.508652 5.761188 5.359199 44 H 4.094674 2.295675 6.138701 3.359559 2.079118 45 H 3.531267 3.836657 6.740428 2.705847 2.048158 46 H 4.207430 4.672459 5.544587 2.582473 5.136190 47 H 3.481123 4.401207 6.593682 3.918616 5.940823 48 H 4.619274 3.528204 4.881578 3.307357 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258978 0.000000 8 N 4.480486 6.441976 0.000000 9 N 9.224593 11.339926 7.628575 0.000000 10 C 1.319566 1.359512 5.768367 10.033182 0.000000 11 C 2.201648 1.320678 5.661104 11.375089 2.088875 12 C 2.435537 3.602603 3.348217 10.005511 3.474998 13 C 3.281327 4.363600 2.969778 10.016381 4.256149 14 C 4.615372 5.856769 2.477440 10.048887 5.712130 15 C 5.708739 6.853087 3.164438 10.350775 6.722561 16 C 4.747940 6.427263 1.301709 8.885662 6.007069 17 C 6.097762 8.073967 2.308075 7.753212 7.414857 18 C 5.302771 7.402021 1.381215 6.860039 6.610626 19 C 8.298221 10.465037 6.488033 1.157928 9.188623 20 C 5.691622 7.916932 2.466481 5.385885 6.925934 21 C 6.609005 8.853527 3.731773 4.830894 7.807761 22 C 7.330597 9.584836 4.877061 3.508257 8.428270 23 C 7.241348 9.463745 5.082465 2.596092 8.246629 24 C 6.413927 8.592579 4.250741 3.508548 7.414267 25 C 5.583149 7.776658 2.869326 4.832097 6.709283 26 C 3.968014 4.256253 4.434176 11.372020 4.565704 27 C 4.310777 4.309659 5.216601 11.584939 4.639542 28 C 5.374686 4.839102 6.565066 12.913630 5.453156 29 C 6.067112 5.297849 7.223616 13.977398 6.132094 30 C 5.829029 5.250579 6.683871 13.809299 6.075709 31 C 4.846772 4.747573 5.348166 12.568923 5.340419 32 H 2.099629 2.152039 6.401120 9.770218 1.080738 33 H 3.229956 2.150799 6.133860 12.303206 3.150020 34 H 3.214937 4.976174 1.978423 8.181295 4.337824 35 H 5.108559 6.101354 3.321219 10.943633 6.142853 36 H 6.974102 8.972871 3.350902 7.706304 8.280214 37 H 6.979260 9.173115 4.068954 5.637108 8.202640 38 H 8.164778 10.402295 5.836385 3.487610 9.234743 39 H 6.665564 8.739014 4.893298 3.488194 7.545120 40 H 5.160117 7.246531 2.520748 5.647889 6.256729 41 H 4.110379 4.391757 4.985093 10.808743 4.448983 42 H 7.003613 6.004549 8.298708 14.987678 6.939919 43 H 6.625811 5.928418 7.431466 14.701740 6.849033 44 H 3.264255 3.971078 4.035035 10.905922 4.128827 45 H 2.521545 4.196621 2.733672 9.136834 3.756209 46 H 5.583365 6.871576 2.968384 9.613020 6.584725 47 H 6.623828 7.853608 3.464552 10.531383 7.699822 48 H 6.029618 6.830799 4.169437 11.308815 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339702 1.550136 0.000000 14 C 4.754990 2.547374 1.559964 0.000000 15 C 5.827267 3.914045 2.551046 1.534591 0.000000 16 C 5.435068 2.956853 2.518791 1.506664 2.483360 17 C 7.216257 4.762534 4.810608 3.914175 4.677933 18 C 6.680952 4.355697 4.268597 3.669741 4.344290 19 C 10.414873 8.933299 8.936887 8.922523 9.254877 20 C 7.408300 5.334112 5.287142 4.936551 5.475457 21 C 8.397347 6.366996 6.524146 6.143338 6.765251 22 C 9.284296 7.446894 7.594015 7.342812 7.879588 23 C 9.285541 7.636714 7.628370 7.536947 7.918372 24 C 8.402961 6.804568 6.607837 6.599986 6.859412 25 C 7.418490 5.607437 5.350858 5.237077 5.548765 26 C 3.205127 2.506572 1.523982 2.531171 3.006486 27 C 3.592961 3.568788 2.536968 3.623756 3.675409 28 C 4.221257 4.698804 3.806976 4.768884 4.683795 29 C 4.521305 5.054432 4.348115 5.121327 5.137417 30 C 4.214085 4.367921 3.843129 4.414491 4.679865 31 C 3.558426 3.090518 2.553829 3.112258 3.643517 32 H 3.132476 4.460903 5.181551 6.618769 7.568361 33 H 1.081515 2.856846 3.537790 4.810478 5.840048 34 H 4.349076 2.645342 1.931025 2.509579 3.071810 35 H 4.876847 2.762384 2.165312 1.092980 2.159899 36 H 8.138738 5.719090 5.868562 4.950110 5.679114 37 H 8.632632 6.514164 6.807119 6.304157 7.042541 38 H 10.123143 8.306553 8.554094 8.274242 8.860675 39 H 8.657982 7.269113 6.957043 7.080250 7.202080 40 H 6.865246 5.127055 4.638996 4.612772 4.771596 41 H 3.906447 3.820735 2.739675 3.875072 3.819047 42 H 5.344945 6.099453 5.431050 6.173115 6.106496 43 H 4.867162 5.044432 4.688196 5.085136 5.397058 44 H 2.736014 1.091208 2.188963 2.810531 4.234355 45 H 3.312019 1.091441 2.178587 2.765483 4.189007 46 H 6.001458 4.198230 2.769886 2.164881 1.091995 47 H 6.785707 4.710392 3.502150 2.169638 1.092015 48 H 5.788094 4.239788 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608792 5.702116 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715926 3.024274 2.501930 3.721212 1.401048 22 C 5.973085 4.402287 3.774169 2.455046 2.421081 23 C 6.315438 5.195703 4.263962 1.438164 2.789793 24 C 5.539921 4.939358 3.765106 2.454999 2.421154 25 C 4.155713 3.758872 2.487237 3.722135 1.400448 26 C 3.861018 6.236313 5.758789 10.319577 6.777484 27 C 4.886738 7.252570 6.585413 10.596397 7.417764 28 C 6.136788 8.537785 7.935461 11.943677 8.799120 29 C 6.574812 8.974331 8.560612 12.967926 9.573781 30 C 5.854495 8.179345 7.946958 12.750297 9.092483 31 C 4.506593 6.813979 6.585663 11.490539 7.752108 32 H 6.802849 8.040630 7.145084 9.018945 7.253743 33 H 5.688102 7.593619 7.199285 11.311558 8.078158 34 H 2.489306 4.244958 3.229116 7.127223 3.829820 35 H 2.120824 4.259110 4.328722 9.803627 5.703624 36 H 3.488731 1.079879 2.209932 6.601514 2.936599 37 H 4.818101 2.734909 2.724664 4.588570 2.160818 38 H 6.861866 5.068428 4.649415 2.673559 3.405615 39 H 6.185305 5.879606 4.636444 2.673580 3.405811 40 H 3.776295 4.027391 2.685771 4.597581 2.150696 41 H 4.924931 7.180513 6.337259 9.863890 6.984228 42 H 7.639950 10.041075 9.638724 13.993008 10.647195 43 H 6.488299 8.720032 8.631034 13.624678 9.850633 44 H 3.342948 5.069667 4.941442 9.816874 6.063090 45 H 2.571667 3.923314 3.505825 8.053096 4.429520 46 H 2.756883 4.791199 4.174089 8.553845 5.068578 47 H 2.695082 4.494761 4.395843 9.426888 5.581209 48 H 3.437678 5.711760 5.399162 10.229272 6.520973 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038212 9.086611 9.048509 7.955401 6.740447 27 C 8.739068 9.657132 9.422637 8.216000 7.123630 28 C 10.120978 11.043019 10.790861 9.565879 8.493984 29 C 10.854778 11.875895 11.752470 10.585789 9.433758 30 C 10.305429 11.423935 11.461804 10.391272 9.153599 31 C 8.942473 10.082129 10.175666 9.154093 7.887122 32 H 8.053688 8.509231 8.218803 7.431293 6.914364 33 H 9.089910 10.064560 10.129404 9.234949 8.168337 34 H 5.155029 6.041589 5.872904 4.756754 3.573846 35 H 6.798197 8.069743 8.394606 7.545764 6.169700 36 H 2.924864 4.245399 5.261180 5.279980 4.283658 37 H 1.084665 2.135835 3.386941 3.876056 3.403821 38 H 2.149371 1.084013 2.156817 3.409621 3.875938 39 H 3.875715 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392124 2.145325 1.083807 41 H 8.326777 9.130174 8.762008 7.500297 6.509182 42 H 11.934078 12.945596 12.796051 11.609998 10.478194 43 H 11.013408 12.183968 12.307540 11.286137 10.016445 44 H 7.009629 8.170419 8.489853 7.733020 6.498164 45 H 5.364777 6.456127 6.741700 6.029301 4.846814 46 H 6.425387 7.411047 7.280321 6.125231 4.893837 47 H 6.780592 7.934242 8.075902 7.110702 5.798448 48 H 7.825672 8.926509 8.915904 7.805322 6.523497 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533404 5.463435 6.245002 7.015328 7.070312 33 H 3.044891 3.539243 3.907270 3.884220 3.429558 34 H 3.199744 3.616810 5.002702 5.884060 5.638977 35 H 2.742977 4.022196 4.969735 5.021722 4.065980 36 H 7.287365 8.326558 9.605329 10.008495 9.167036 37 H 8.326530 9.166182 10.530150 11.147860 10.474793 38 H 10.060527 10.676059 12.062180 12.863663 12.365091 39 H 8.192034 8.270406 9.572154 10.686489 10.632254 40 H 5.930999 6.198377 7.549197 8.540907 8.353826 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990515 4.917609 4.969253 4.035045 45 H 3.457249 4.471186 5.688343 6.113788 5.417554 46 H 3.347467 3.694232 4.800340 5.516641 5.290009 47 H 4.007621 4.731012 5.656736 5.990206 5.435521 48 H 2.667861 3.178200 3.938756 4.281083 3.911021 31 32 33 34 35 31 C 0.000000 32 H 6.376313 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966582 4.925403 0.000000 35 H 2.796663 7.125227 4.720286 3.515149 0.000000 36 H 7.805762 8.861788 8.518041 5.285644 5.201923 37 H 9.093270 8.518577 9.254905 5.684032 6.805446 38 H 11.009677 9.277716 10.904809 7.065616 8.938836 39 H 9.467738 7.466760 9.520933 5.037356 8.088528 40 H 7.143638 6.520349 7.581500 2.783149 5.628337 41 H 3.371842 5.124877 4.128262 3.185747 4.516328 42 H 3.388286 7.773722 4.646233 6.937072 6.028481 43 H 2.134549 7.863570 3.942384 6.556769 4.534117 44 H 2.799706 5.165081 2.694304 3.631155 2.580015 45 H 4.099138 4.604482 3.798622 2.526110 3.094591 46 H 4.288505 7.319819 6.177249 2.624026 3.062932 47 H 4.442081 8.545883 6.759359 3.893935 2.514805 48 H 3.111726 7.776594 5.647148 3.725470 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304730 0.000000 38 H 4.709149 2.464190 0.000000 39 H 6.294390 4.960136 4.302289 0.000000 40 H 4.753668 4.298188 4.959725 2.479198 0.000000 41 H 8.257285 8.866569 10.172083 7.449981 5.536411 42 H 11.070707 12.230946 13.937705 11.671693 9.566016 43 H 9.655833 11.097067 13.091907 11.581373 9.260974 44 H 5.955690 7.009051 8.972997 8.261465 6.070519 45 H 4.829037 5.474544 7.277547 6.601096 4.538421 46 H 5.804398 6.861027 8.438267 6.353355 4.009196 47 H 5.388537 6.968910 8.867543 7.527451 5.132957 48 H 6.710720 8.105464 9.918221 8.070824 5.680657 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484837 5.966564 4.506735 0.000000 45 H 4.552395 7.169209 6.066718 1.778070 0.000000 46 H 3.522716 6.479650 6.126805 4.755429 4.377634 47 H 4.895990 6.910691 6.020171 4.915373 4.848562 48 H 3.518280 5.183633 4.622057 4.442284 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722490 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920396694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000039 0.000015 -0.000022 Rot= 1.000000 -0.000001 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3332. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3332. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000006 -0.000002988 -0.000001211 2 9 -0.000000898 -0.000001395 -0.000000247 3 9 0.000001177 0.000002833 0.000000820 4 8 0.000000556 0.000000748 0.000000224 5 7 -0.000001944 0.000001376 0.000001076 6 7 -0.000001848 0.000000673 0.000000994 7 7 -0.000002700 0.000002164 0.000001343 8 7 0.000000483 -0.000000945 -0.000000565 9 7 0.000001346 0.000001253 0.000000253 10 6 -0.000003268 0.000002615 0.000001940 11 6 -0.000002388 0.000000927 0.000001116 12 6 -0.000001478 -0.000000406 0.000000316 13 6 -0.000000188 0.000000177 -0.000000164 14 6 0.000000439 -0.000001213 -0.000000695 15 6 0.000001892 -0.000000820 -0.000000872 16 6 0.000000645 -0.000001462 -0.000000721 17 6 0.000000232 -0.000002614 -0.000001190 18 6 0.000000460 -0.000001524 -0.000000569 19 6 0.000001011 0.000000780 -0.000000203 20 6 0.000000655 -0.000000929 -0.000000699 21 6 0.000000214 -0.000001445 -0.000000711 22 6 0.000000475 -0.000000981 -0.000000454 23 6 0.000000970 0.000000226 -0.000000171 24 6 0.000001489 0.000000716 0.000000123 25 6 0.000001019 0.000000273 -0.000000221 26 6 -0.000000078 0.000000463 0.000000257 27 6 0.000000537 0.000001504 0.000000415 28 6 0.000000336 0.000001902 0.000000776 29 6 0.000000111 0.000001143 0.000000443 30 6 -0.000000434 0.000000104 0.000000126 31 6 -0.000000510 -0.000000262 0.000000142 32 1 -0.000002840 0.000002921 0.000001976 33 1 -0.000002577 0.000000848 0.000001098 34 1 0.000000586 0.000000541 0.000000223 35 1 0.000000105 -0.000001728 -0.000000734 36 1 -0.000000019 -0.000003272 -0.000001389 37 1 -0.000000301 -0.000002340 -0.000000859 38 1 0.000000033 -0.000001306 -0.000000593 39 1 0.000001798 0.000001619 0.000000143 40 1 0.000001547 0.000000597 -0.000000203 41 1 0.000000868 0.000002016 0.000000557 42 1 0.000000107 0.000001516 0.000000584 43 1 -0.000000793 -0.000000456 0.000000029 44 1 -0.000001835 -0.000000853 0.000000132 45 1 -0.000001426 -0.000000574 0.000000158 46 1 0.000002234 -0.000000215 -0.000000727 47 1 0.000002256 -0.000001618 -0.000001305 48 1 0.000001939 -0.000000593 -0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000093 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= 4.73D-11 DEPred=-4.33D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00263 0.00353 0.00459 0.00700 Eigenvalues --- 0.00757 0.01010 0.01354 0.01479 0.01640 Eigenvalues --- 0.01753 0.01832 0.01882 0.02080 0.02101 Eigenvalues --- 0.02150 0.02159 0.02192 0.02196 0.02199 Eigenvalues --- 0.02206 0.02214 0.02221 0.02234 0.02243 Eigenvalues --- 0.02264 0.02265 0.02277 0.02319 0.02358 Eigenvalues --- 0.02492 0.02563 0.02876 0.03598 0.04462 Eigenvalues --- 0.04817 0.05072 0.05143 0.05458 0.05563 Eigenvalues --- 0.05665 0.05951 0.06708 0.06959 0.07404 Eigenvalues --- 0.08096 0.08444 0.08676 0.09437 0.12799 Eigenvalues --- 0.14478 0.15446 0.15915 0.15964 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16018 0.16034 0.16333 0.17430 0.17903 Eigenvalues --- 0.18766 0.19743 0.21751 0.21991 0.22022 Eigenvalues --- 0.22805 0.22938 0.23211 0.23616 0.23992 Eigenvalues --- 0.24651 0.24699 0.24779 0.24908 0.25043 Eigenvalues --- 0.25083 0.25246 0.25680 0.25983 0.26852 Eigenvalues --- 0.28786 0.29344 0.30089 0.30372 0.31036 Eigenvalues --- 0.33219 0.33940 0.34149 0.34552 0.34581 Eigenvalues --- 0.34679 0.34808 0.34963 0.35395 0.35452 Eigenvalues --- 0.35491 0.35498 0.35543 0.35547 0.35591 Eigenvalues --- 0.35702 0.35800 0.36080 0.36265 0.37355 Eigenvalues --- 0.38831 0.39344 0.40070 0.42201 0.42558 Eigenvalues --- 0.42975 0.43842 0.45812 0.45937 0.46301 Eigenvalues --- 0.46789 0.46984 0.47099 0.47644 0.47702 Eigenvalues --- 0.48046 0.49186 0.49915 0.50316 0.52404 Eigenvalues --- 0.53058 0.53593 0.54197 0.56152 0.60193 Eigenvalues --- 0.64669 0.68122 1.30217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.53976843D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33784132D-03 Quartic linear search produced a step of -0.76694. Iteration 1 RMS(Cart)= 0.00004055 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 0.00000 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0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 -0.00000 0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 -0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A62 2.10286 -0.00000 -0.00000 0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08369 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09474 -0.00000 -0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09492 A71 2.10034 -0.00000 -0.00000 0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 -0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 0.00000 -0.00000 2.06236 A76 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3.13786 D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11093 -0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.425155D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947566 6.664984 2 9 0 -2.011442 10.803149 2.889704 3 9 0 2.350535 9.529345 -0.057311 4 8 0 1.107027 8.410694 4.442318 5 7 0 1.134123 11.170782 5.057474 6 7 0 2.182743 10.901539 5.860801 7 7 0 2.701578 12.555795 4.412619 8 7 0 -0.483076 7.355941 6.490677 9 7 0 3.712694 4.224865 12.039285 10 6 0 3.095441 11.756212 5.439172 11 6 0 1.462052 12.153115 4.199050 12 6 0 -0.086766 10.392974 5.137942 13 6 0 -0.044987 9.172825 4.182739 14 6 0 -1.330247 8.307981 4.366145 15 6 0 -1.303587 7.079397 3.446994 16 6 0 -1.463262 7.860870 5.798777 17 6 0 -2.194686 7.256010 8.035868 18 6 0 -0.875999 7.013158 7.769687 19 6 0 2.938077 4.698178 11.320438 20 6 0 0.107472 6.424421 8.696817 21 6 0 -0.142979 6.371993 10.074300 22 6 0 0.779615 5.803770 10.938390 23 6 0 1.975761 5.285682 10.427632 24 6 0 2.242383 5.340151 9.055289 25 6 0 1.310154 5.907464 8.199255 26 6 0 0.061126 9.664452 2.744141 27 6 0 1.175347 9.353121 1.965874 28 6 0 1.265921 9.842409 0.671864 29 6 0 0.286744 10.640927 0.103434 30 6 0 -0.829755 10.957560 0.870866 31 6 0 -0.920162 10.467483 2.162845 32 1 0 4.075893 11.809023 5.890746 33 1 0 0.774321 12.537255 3.458011 34 1 0 0.973663 7.975169 5.303822 35 1 0 -2.195494 8.928278 4.118786 36 1 0 -2.751195 7.051536 8.938435 37 1 0 -1.057058 6.792564 10.479364 38 1 0 0.584419 5.766316 12.004026 39 1 0 3.171355 4.937367 8.667816 40 1 0 1.505780 5.947142 7.133988 41 1 0 1.965643 8.736301 2.373695 42 1 0 0.400123 11.002529 -0.911412 43 1 0 -1.629015 11.578371 0.483633 44 1 0 -0.935058 11.038170 4.903726 45 1 0 -0.171290 10.052962 6.171620 46 1 0 -0.415669 6.478946 3.655591 47 1 0 -2.191463 6.465230 3.611226 48 1 0 -1.283124 7.386026 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828315 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660489 4.226026 4.800454 0.000000 5 N 5.455267 3.837833 5.507722 2.827939 0.000000 6 N 5.987631 5.140845 6.077427 3.061628 1.348120 7 N 7.641780 5.253912 5.409521 4.441322 2.188839 8 N 2.555507 5.214035 7.458498 2.799412 4.384338 9 N 9.343823 12.639398 13.278578 9.056742 10.180396 10 C 7.260411 5.786914 5.977052 4.017462 2.082112 11 C 6.583987 3.949931 5.078403 3.767086 1.345142 12 C 4.072446 2.987841 5.803184 2.416292 1.449838 13 C 4.022166 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882759 2.440626 3.840141 15 C 3.723299 3.831183 5.624501 2.928153 5.027476 16 C 1.734116 4.173753 7.184889 2.957815 4.272173 17 C 1.716956 6.252902 9.556497 5.014798 5.939465 18 C 2.539531 6.282316 8.831966 4.117873 5.355607 19 C 8.188708 11.525870 12.374916 8.027705 9.185508 20 C 3.984514 7.575330 9.555451 4.800536 6.068506 21 C 4.696659 8.645503 10.901194 6.118663 7.058889 22 C 6.071682 9.877507 11.715508 7.007296 7.969671 23 C 6.755360 10.156800 11.317383 6.807670 8.011326 24 C 6.293535 9.271128 10.029981 5.656568 7.155908 25 C 4.977567 7.949343 9.075863 4.519070 6.132233 26 C 5.240827 2.369252 3.620467 2.355763 2.961733 27 C 6.417433 3.621003 2.346359 2.650587 3.586584 28 C 7.575752 4.072216 1.343909 4.036258 4.584270 29 C 7.801873 3.615422 2.349614 4.946991 5.053842 30 C 6.868971 2.344340 3.607707 4.795093 4.629252 31 C 5.549106 1.353472 4.062838 3.679113 3.618508 32 H 8.065782 6.861026 6.599484 4.739278 3.123412 33 H 6.731848 3.330251 4.887686 4.255357 2.134242 34 H 4.165470 4.768259 5.749173 0.974504 3.209108 35 H 2.834438 2.249369 6.202213 3.358453 4.122658 36 H 2.452820 7.156045 10.634408 6.078507 6.864819 37 H 4.417725 8.637048 11.407155 6.614192 7.305269 38 H 6.771091 10.732150 12.757563 8.027782 8.818447 39 H 7.120633 9.729099 9.893829 5.846391 7.486010 40 H 4.918536 7.346128 8.078402 3.670583 5.633511 41 H 6.582489 4.511688 2.585895 2.263282 3.717633 42 H 8.834332 4.505982 2.589182 5.989970 6.016200 43 H 7.291876 2.556638 4.508652 5.761188 5.359206 44 H 4.094699 2.295675 6.138694 3.359559 2.079119 45 H 3.531282 3.836654 6.740427 2.705850 2.048157 46 H 4.207419 4.672452 5.544589 2.582478 5.136191 47 H 3.481104 4.401198 6.593687 3.918620 5.940823 48 H 4.619263 3.528192 4.881585 3.307362 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480469 6.441959 0.000000 9 N 9.224554 11.339876 7.628576 0.000000 10 C 1.319566 1.359512 5.768348 10.033129 0.000000 11 C 2.201648 1.320678 5.661092 11.375053 2.088874 12 C 2.435536 3.602604 3.348213 10.005499 3.474997 13 C 3.281330 4.363594 2.969776 10.016377 4.256149 14 C 4.615370 5.856765 2.477442 10.048889 5.712127 15 C 5.708742 6.853081 3.164447 10.350792 6.722561 16 C 4.747933 6.427259 1.301709 8.885662 6.007061 17 C 6.097761 8.073975 2.308075 7.753214 7.414857 18 C 5.302759 7.402013 1.381215 6.860040 6.610613 19 C 8.298184 10.464992 6.488033 1.157928 9.188574 20 C 5.691601 7.916912 2.466481 5.385886 6.925909 21 C 6.609035 8.853562 3.731779 4.830894 7.807791 22 C 7.330616 9.584857 4.877065 3.508256 8.428287 23 C 7.241314 9.463706 5.082466 2.596092 8.246586 24 C 6.413840 8.592483 4.250737 3.508548 7.414166 25 C 5.583060 7.776566 2.869319 4.832098 6.709185 26 C 3.968024 4.256251 4.434176 11.372016 4.565711 27 C 4.310788 4.309648 5.216602 11.584936 4.639548 28 C 5.374699 4.839094 6.565067 12.913627 5.453165 29 C 6.067125 5.297851 7.223617 13.977394 6.132107 30 C 5.829042 5.250589 6.683871 13.809294 6.075724 31 C 4.846783 4.747582 5.348165 12.568918 5.340432 32 H 2.099629 2.152039 6.401098 9.770153 1.080738 33 H 3.229956 2.150799 6.133851 12.303175 3.150019 34 H 3.214925 4.976150 1.978423 8.181291 4.337804 35 H 5.108555 6.101355 3.321218 10.943632 6.142852 36 H 6.974102 8.972882 3.350902 7.706310 8.280216 37 H 6.979335 9.173199 4.068965 5.637106 8.202719 38 H 8.164825 10.402349 5.836391 3.487609 9.234793 39 H 6.665436 8.738870 4.893291 3.488195 7.544969 40 H 5.159974 7.246384 2.520736 5.647889 6.256574 41 H 4.110389 4.391736 4.985094 10.808741 4.448983 42 H 7.003627 6.004551 8.298709 14.987675 6.939934 43 H 6.625824 5.928434 7.431466 14.701735 6.849049 44 H 3.264252 3.971082 4.035036 10.905913 4.128827 45 H 2.521540 4.196622 2.733666 9.136823 3.756205 46 H 5.583371 6.871567 2.968396 9.613042 6.584725 47 H 6.623829 7.853603 3.464562 10.531404 7.699821 48 H 6.029624 6.830794 4.169445 11.308832 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754987 2.547373 1.559964 0.000000 15 C 5.827260 3.914046 2.551046 1.534591 0.000000 16 C 5.435067 2.956856 2.518792 1.506664 2.483360 17 C 7.216269 4.762546 4.810612 3.914175 4.677928 18 C 6.680949 4.355700 4.268600 3.669742 4.344294 19 C 10.414841 8.933288 8.936884 8.922525 9.254892 20 C 7.408288 5.334111 5.287142 4.936553 5.475465 21 C 8.397384 6.367031 6.524168 6.143346 6.765251 22 C 9.284320 7.446919 7.594032 7.342819 7.879591 23 C 9.285514 7.636706 7.628368 7.536949 7.918386 24 C 8.402884 6.804525 6.607813 6.599983 6.859435 25 C 7.418414 5.607390 5.350831 5.237073 5.548788 26 C 3.205120 2.506571 1.523981 2.531171 3.006485 27 C 3.592943 3.568786 2.536968 3.623758 3.675412 28 C 4.221240 4.698802 3.806976 4.768886 4.683798 29 C 4.521297 5.054430 4.348114 5.121329 5.137417 30 C 4.214088 4.367920 3.843129 4.414491 4.679861 31 C 3.558431 3.090518 2.553828 3.112257 3.643512 32 H 3.132476 4.460901 5.181552 6.618765 7.568362 33 H 1.081515 2.856848 3.537780 4.810475 5.840038 34 H 4.349055 2.645337 1.931025 2.509583 3.071822 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138754 5.719103 5.868567 4.950109 5.679108 37 H 8.632715 6.514232 6.807160 6.304171 7.042534 38 H 10.123196 8.306598 8.554121 8.274251 8.860674 39 H 8.657864 7.269045 6.957003 7.080243 7.202110 40 H 6.865120 5.126970 4.638942 4.612761 4.771631 41 H 3.906423 3.820734 2.739676 3.875075 3.819053 42 H 5.344938 6.099450 5.431050 6.173117 6.106496 43 H 4.867170 5.044431 4.688196 5.085136 5.397053 44 H 2.736020 1.091208 2.188964 2.810534 4.234356 45 H 3.312021 1.091441 2.178587 2.765480 4.189006 46 H 6.001448 4.198233 2.769887 2.164881 1.091995 47 H 6.785702 4.710391 3.502151 2.169638 1.092015 48 H 5.788087 4.239787 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236317 5.758791 10.319573 6.777484 27 C 4.886739 7.252573 6.585415 10.596394 7.417764 28 C 6.136789 8.537788 7.935463 11.943674 8.799120 29 C 6.574814 8.974334 8.560615 12.967923 9.573782 30 C 5.854496 8.179350 7.946960 12.750293 9.092483 31 C 4.506594 6.813983 6.585665 11.490535 7.752107 32 H 6.802839 8.040624 7.145066 9.018885 7.253712 33 H 5.688106 7.593637 7.199288 11.311531 8.078151 34 H 2.489307 4.244962 3.229118 7.127219 3.829820 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734896 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776288 4.027402 2.685773 4.597581 2.150696 41 H 4.924932 7.180515 6.337262 9.863888 6.984229 42 H 7.639952 10.041078 9.638726 13.993005 10.647195 43 H 6.488301 8.720037 8.631036 13.624674 9.850634 44 H 3.342956 5.069686 4.941451 9.816867 6.063092 45 H 2.571667 3.923327 3.505829 8.053086 4.429519 46 H 2.756884 4.791195 4.174095 8.553866 5.068590 47 H 2.695082 4.494752 4.395847 9.426908 5.581218 48 H 3.437678 5.711755 5.399166 10.229287 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038232 9.086628 9.048507 7.955378 6.740422 27 C 8.739089 9.657149 9.422635 8.215977 7.123605 28 C 10.120998 11.043036 10.790859 9.565857 8.493960 29 C 10.854798 11.875912 11.752468 10.585767 9.433735 30 C 10.305449 11.423951 11.461801 10.391250 9.153576 31 C 8.942493 10.082145 10.175664 9.154070 7.887098 32 H 8.053713 8.509243 8.218750 7.431177 6.914255 33 H 9.089949 10.064587 10.129382 9.234881 8.168270 34 H 5.155048 6.041604 5.872901 4.756729 3.573816 35 H 6.798202 8.069747 8.394605 7.545758 6.169692 36 H 2.924853 4.245393 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130192 8.762007 7.500275 6.509158 42 H 11.934098 12.945613 12.796049 11.609977 10.478172 43 H 11.013427 12.183984 12.307537 11.286115 10.016423 44 H 7.009668 8.170448 8.489848 7.732983 6.498125 45 H 5.364816 6.456156 6.741693 6.029258 4.846765 46 H 6.425389 7.411054 7.280340 6.125261 4.893867 47 H 6.780583 7.934240 8.075919 7.110739 5.798485 48 H 7.825675 8.926515 8.915917 7.805342 6.523517 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533413 5.463446 6.245018 7.015346 7.070330 33 H 3.044874 3.539210 3.907235 3.884197 3.429551 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742979 4.022200 4.969739 5.021726 4.065983 36 H 7.287369 8.326561 9.605332 10.008499 9.167040 37 H 8.326569 9.166220 10.530188 11.147899 10.474832 38 H 10.060555 10.676088 12.062209 12.863691 12.365118 39 H 8.191995 8.270366 9.572114 10.686451 10.632217 40 H 5.930950 6.198328 7.549151 8.540864 8.353784 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990511 4.917603 4.969247 4.035040 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347465 3.694233 4.800340 5.516639 5.290004 47 H 4.007620 4.731016 5.656739 5.990206 5.435518 48 H 2.667860 3.178204 3.938760 4.281083 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376327 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966563 4.925382 0.000000 35 H 2.796664 7.125225 4.720291 3.515151 0.000000 36 H 7.805766 8.861784 8.518064 5.285648 5.201920 37 H 9.093309 8.518654 9.254989 5.684067 6.805458 38 H 11.009704 9.277763 10.904863 7.065640 8.938843 39 H 9.467700 7.466590 9.520827 5.037315 8.088517 40 H 7.143594 6.520183 7.581387 2.783082 5.628324 41 H 3.371842 5.124883 4.128225 3.185748 4.516332 42 H 3.388286 7.773742 4.646210 6.937074 6.028486 43 H 2.134549 7.863590 3.942387 6.556770 4.534119 44 H 2.799703 5.165080 2.694314 3.631153 2.580015 45 H 4.099136 4.604477 3.798627 2.526107 3.094583 46 H 4.288500 7.319821 6.177235 2.624042 3.062932 47 H 4.442077 8.545882 6.759353 3.893947 2.514804 48 H 3.111720 7.776600 5.647134 3.725481 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866607 10.172112 7.449940 5.536359 42 H 11.070710 12.230984 13.937734 11.671655 9.565974 43 H 9.655838 11.097105 13.091934 11.581336 9.260934 44 H 5.955710 7.009123 8.973044 8.261404 6.070447 45 H 4.829051 5.474618 7.277595 6.601029 4.538333 46 H 5.804393 6.861021 8.438268 6.353393 4.009242 47 H 5.388525 6.968884 8.867530 7.527502 5.133018 48 H 6.710713 8.105461 9.918223 8.070850 5.680685 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966558 4.506731 0.000000 45 H 4.552396 7.169207 6.066715 1.778070 0.000000 46 H 3.522721 6.479648 6.126799 4.755432 4.377638 47 H 4.895996 6.910692 6.020167 4.915373 4.848560 48 H 3.518289 5.183633 4.622049 4.442281 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925723449 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000016 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000024 -0.000012 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000093 -0.000002933 -0.000001216 2 9 -0.000000985 -0.000001306 -0.000000254 3 9 0.000001024 0.000002866 0.000000891 4 8 0.000000423 0.000000860 0.000000202 5 7 -0.000001971 0.000000659 0.000000904 6 7 -0.000002029 0.000001318 0.000001024 7 7 -0.000002893 0.000002211 0.000001784 8 7 0.000000627 -0.000000795 -0.000000468 9 7 0.000001228 0.000001230 0.000000110 10 6 -0.000002651 0.000002320 0.000001661 11 6 -0.000002545 0.000001174 0.000001184 12 6 -0.000001443 -0.000000227 0.000000346 13 6 -0.000000060 -0.000000026 0.000000049 14 6 0.000000533 -0.000001121 -0.000000601 15 6 0.000001876 -0.000000834 -0.000000865 16 6 0.000000431 -0.000001489 -0.000000765 17 6 0.000000158 -0.000002761 -0.000001175 18 6 0.000000441 -0.000001485 -0.000000687 19 6 0.000001389 0.000000662 0.000000229 20 6 0.000000639 -0.000000939 -0.000000565 21 6 0.000000246 -0.000001359 -0.000000704 22 6 0.000000154 -0.000000859 -0.000000426 23 6 0.000000873 0.000000247 -0.000000293 24 6 0.000001434 0.000000787 -0.000000258 25 6 0.000001089 0.000000151 -0.000000256 26 6 -0.000000010 0.000000436 0.000000199 27 6 0.000000513 0.000001472 0.000000459 28 6 0.000000521 0.000001847 0.000000614 29 6 0.000000068 0.000001164 0.000000458 30 6 -0.000000434 0.000000098 0.000000161 31 6 -0.000000463 -0.000000255 0.000000015 32 1 -0.000002818 0.000002941 0.000001996 33 1 -0.000002595 0.000000802 0.000001034 34 1 0.000000462 0.000000543 0.000000092 35 1 0.000000105 -0.000001762 -0.000000782 36 1 0.000000015 -0.000003331 -0.000001398 37 1 -0.000000266 -0.000002302 -0.000000853 38 1 0.000000054 -0.000001331 -0.000000521 39 1 0.000001870 0.000001577 0.000000154 40 1 0.000001558 0.000000592 -0.000000178 41 1 0.000000855 0.000002023 0.000000588 42 1 0.000000113 0.000001489 0.000000582 43 1 -0.000000811 -0.000000464 0.000000035 44 1 -0.000001855 -0.000000915 0.000000127 45 1 -0.000001469 -0.000000534 0.000000182 46 1 0.000002274 -0.000000199 -0.000000709 47 1 0.000002284 -0.000001629 -0.000001308 48 1 0.000001947 -0.000000613 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003331 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000073 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= -2.32D-11 DEPred=-2.43D-11 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00172 0.00291 0.00383 0.00675 Eigenvalues --- 0.00818 0.01036 0.01356 0.01531 0.01656 Eigenvalues --- 0.01755 0.01825 0.01893 0.02094 0.02104 Eigenvalues --- 0.02150 0.02159 0.02192 0.02194 0.02202 Eigenvalues --- 0.02205 0.02213 0.02222 0.02234 0.02243 Eigenvalues --- 0.02264 0.02267 0.02278 0.02346 0.02388 Eigenvalues --- 0.02499 0.02557 0.02862 0.03603 0.04485 Eigenvalues --- 0.04824 0.05105 0.05155 0.05525 0.05562 Eigenvalues --- 0.05676 0.05968 0.06718 0.06934 0.07587 Eigenvalues --- 0.08297 0.08524 0.08722 0.09488 0.12872 Eigenvalues --- 0.14651 0.15553 0.15919 0.15966 0.15986 Eigenvalues --- 0.16000 0.16003 0.16003 0.16005 0.16010 Eigenvalues --- 0.16016 0.16035 0.16345 0.17531 0.17912 Eigenvalues --- 0.18898 0.19631 0.21801 0.22006 0.22477 Eigenvalues --- 0.22888 0.22959 0.23211 0.23671 0.24018 Eigenvalues --- 0.24645 0.24736 0.24821 0.24984 0.25046 Eigenvalues --- 0.25097 0.25371 0.25792 0.25972 0.27250 Eigenvalues --- 0.28752 0.29338 0.30282 0.30408 0.31067 Eigenvalues --- 0.33193 0.33929 0.34247 0.34556 0.34565 Eigenvalues --- 0.34667 0.34814 0.34988 0.35413 0.35467 Eigenvalues --- 0.35494 0.35507 0.35543 0.35566 0.35593 Eigenvalues --- 0.35716 0.35805 0.36089 0.36326 0.37584 Eigenvalues --- 0.38754 0.39433 0.40074 0.42300 0.42577 Eigenvalues --- 0.43054 0.43902 0.45819 0.45964 0.46515 Eigenvalues --- 0.46756 0.46990 0.47301 0.47597 0.47735 Eigenvalues --- 0.48046 0.49353 0.50288 0.50740 0.52424 Eigenvalues --- 0.53100 0.53605 0.54198 0.56180 0.60150 Eigenvalues --- 0.64665 0.68087 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-9.93985495D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66528325D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65597 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86733 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A41 2.15801 0.00000 0.00000 0.00001 0.00001 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10658 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12371 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00717 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.23712 0.00000 0.00000 -0.00002 -0.00002 1.23710 D6 -0.88268 -0.00000 0.00000 -0.00002 -0.00002 -0.88269 D7 -2.98087 0.00000 0.00000 -0.00002 -0.00002 -2.98089 D8 0.00621 0.00000 0.00000 0.00001 0.00001 0.00621 D9 3.08473 0.00000 0.00000 0.00003 0.00003 3.08475 D10 -0.00745 -0.00000 0.00000 0.00000 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-0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.750104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947534 6.664973 2 9 0 -2.011427 10.803167 2.889728 3 9 0 2.350504 9.529325 -0.057338 4 8 0 1.107027 8.410676 4.442305 5 7 0 1.134156 11.170772 5.057453 6 7 0 2.182780 10.901531 5.860773 7 7 0 2.701598 12.555800 4.412599 8 7 0 -0.483070 7.355958 6.490690 9 7 0 3.712684 4.224876 12.039313 10 6 0 3.095468 11.756218 5.439150 11 6 0 1.462073 12.153112 4.199033 12 6 0 -0.086739 10.392971 5.137937 13 6 0 -0.044979 9.172823 4.182735 14 6 0 -1.330246 8.307992 4.366152 15 6 0 -1.303607 7.079410 3.446998 16 6 0 -1.463257 7.860876 5.798783 17 6 0 -2.194697 7.255976 8.035858 18 6 0 -0.876001 7.013153 7.769692 19 6 0 2.938071 4.698187 11.320461 20 6 0 0.107469 6.424421 8.696825 21 6 0 -0.143015 6.371932 10.074300 22 6 0 0.779577 5.803713 10.938393 23 6 0 1.975757 5.285689 10.427649 24 6 0 2.242412 5.340219 9.055316 25 6 0 1.310183 5.907528 8.199278 26 6 0 0.061126 9.664449 2.744139 27 6 0 1.175337 9.353110 1.965860 28 6 0 1.265901 9.842399 0.671850 29 6 0 0.286724 10.640926 0.103430 30 6 0 -0.829762 10.957568 0.870875 31 6 0 -0.920161 10.467491 2.162856 32 1 0 4.075921 11.809035 5.890720 33 1 0 0.774338 12.537247 3.457996 34 1 0 0.973669 7.975165 5.303818 35 1 0 -2.195488 8.928298 4.118802 36 1 0 -2.751213 7.051485 8.938417 37 1 0 -1.057122 6.792451 10.479356 38 1 0 0.584354 5.766211 12.004023 39 1 0 3.171409 4.937484 8.667853 40 1 0 1.505836 5.947251 7.134017 41 1 0 1.965631 8.736282 2.373670 42 1 0 0.400094 11.002526 -0.911417 43 1 0 -1.629021 11.578387 0.483650 44 1 0 -0.935027 11.038175 4.903728 45 1 0 -0.171251 10.052964 6.171618 46 1 0 -0.415699 6.478944 3.655590 47 1 0 -2.191493 6.465257 3.611228 48 1 0 -1.283141 7.386044 2.398825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828322 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660498 4.226023 4.800459 0.000000 5 N 5.455313 3.837820 5.507716 2.827945 0.000000 6 N 5.987683 5.140833 6.077427 3.061642 1.348120 7 N 7.641825 5.253900 5.409543 4.441351 2.188838 8 N 2.555506 5.214025 7.458508 2.799414 4.384335 9 N 9.343825 12.639393 13.278618 9.056759 10.180405 10 C 7.260461 5.786903 5.977073 4.017493 2.082111 11 C 6.584027 3.949916 5.078412 3.767103 1.345142 12 C 4.072486 2.987831 5.803182 2.416294 1.449840 13 C 4.022181 2.863007 4.882997 1.405476 2.479373 14 C 2.842629 2.978210 5.882758 2.440624 3.840141 15 C 3.723270 3.831177 5.624498 2.928150 5.027474 16 C 1.734116 4.173748 7.184891 2.957816 4.272182 17 C 1.716956 6.252904 9.556505 5.014811 5.939510 18 C 2.539531 6.282312 8.831980 4.117885 5.355630 19 C 8.188710 11.525865 12.374952 8.027721 9.185517 20 C 3.984514 7.575323 9.555470 4.800548 6.068522 21 C 4.696658 8.645512 10.901232 6.118696 7.058951 22 C 6.071681 9.877513 11.715550 7.007327 7.969725 23 C 6.755361 10.156793 11.317413 6.807685 8.011336 24 C 6.293537 9.271107 10.029993 5.656560 7.155871 25 C 4.977569 7.949320 9.075868 4.519055 6.132192 26 C 5.240835 2.369251 3.620467 2.355765 2.961726 27 C 6.417438 3.621003 2.346359 2.650590 3.586577 28 C 7.575752 4.072215 1.343910 4.036262 4.584261 29 C 7.801872 3.615422 2.349614 4.946994 5.053832 30 C 6.868972 2.344341 3.607707 4.795094 4.629240 31 C 5.549110 1.353471 4.062839 3.679113 3.618496 32 H 8.065835 6.861016 6.599511 4.739312 3.123411 33 H 6.731880 3.330233 4.887685 4.255365 2.134241 34 H 4.165480 4.768252 5.749181 0.974504 3.209105 35 H 2.834437 2.249363 6.202211 3.358451 4.122655 36 H 2.452819 7.156049 10.634416 6.078522 6.864874 37 H 4.417722 8.637071 11.407204 6.614240 7.305369 38 H 6.771090 10.732166 12.757615 8.027824 8.818526 39 H 7.120635 9.729067 9.893829 5.846365 7.485937 40 H 4.918539 7.346091 8.078386 3.670534 5.633421 41 H 6.582497 4.511687 2.585893 2.263289 3.717631 42 H 8.834329 4.505983 2.589183 5.989974 6.016191 43 H 7.291877 2.556640 4.508651 5.761189 5.359194 44 H 4.094741 2.295662 6.138690 3.359561 2.079118 45 H 3.531339 3.836647 6.740426 2.705851 2.048156 46 H 4.207388 4.672451 5.544596 2.582480 5.136197 47 H 3.481062 4.401187 6.593681 3.918619 5.940823 48 H 4.619238 3.528188 4.881574 3.307353 5.218792 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480473 6.441967 0.000000 9 N 9.224569 11.339901 7.628580 0.000000 10 C 1.319566 1.359512 5.768359 10.033156 0.000000 11 C 2.201648 1.320678 5.661092 11.375067 2.088874 12 C 2.435537 3.602606 3.348204 10.005498 3.474998 13 C 3.281334 4.363607 2.969778 10.016387 4.256163 14 C 4.615375 5.856774 2.477446 10.048899 5.712139 15 C 5.708748 6.853094 3.164463 10.350817 6.722578 16 C 4.747948 6.427273 1.301708 8.885667 6.007079 17 C 6.097817 8.074023 2.308074 7.753216 7.414912 18 C 5.302792 7.402042 1.381215 6.860042 6.610648 19 C 8.298200 10.465016 6.488037 1.157928 9.188601 20 C 5.691627 7.916938 2.466481 5.385888 6.925940 21 C 6.609115 8.853638 3.731783 4.830894 7.807876 22 C 7.330686 9.584928 4.877069 3.508256 8.428366 23 C 7.241332 9.463730 5.082468 2.596093 8.246613 24 C 6.413801 8.592455 4.250736 3.508551 7.414136 25 C 5.583018 7.776534 2.869316 4.832101 6.709152 26 C 3.968022 4.256262 4.434178 11.372031 4.565721 27 C 4.310788 4.309667 5.216610 11.584963 4.639566 28 C 5.374696 4.839110 6.565074 12.913656 5.453180 29 C 6.067120 5.297858 7.223621 13.977417 6.132114 30 C 5.829034 5.250587 6.683870 13.809307 6.075723 31 C 4.846775 4.747580 5.348162 12.568926 5.340430 32 H 2.099629 2.152038 6.401114 9.770189 1.080738 33 H 3.229956 2.150800 6.133846 12.303186 3.150019 34 H 3.214928 4.976166 1.978427 8.181306 4.337822 35 H 5.108556 6.101356 3.321218 10.943636 6.142855 36 H 6.974169 8.972940 3.350902 7.706312 8.280281 37 H 6.979456 9.173315 4.068971 5.637106 8.202845 38 H 8.164925 10.402450 5.836397 3.487607 9.234903 39 H 6.665353 8.738801 4.893288 3.488199 7.544894 40 H 5.159873 7.246301 2.520728 5.647891 6.256485 41 H 4.110395 4.391765 4.985107 10.808776 4.449012 42 H 7.003622 6.004559 8.298713 14.987701 6.939941 43 H 6.625814 5.928426 7.431463 14.701743 6.849043 44 H 3.264250 3.971075 4.035027 10.905908 4.128820 45 H 2.521537 4.196617 2.733658 9.136816 3.756199 46 H 5.583386 6.871593 2.968414 9.613073 6.584755 47 H 6.623839 7.853614 3.464586 10.531440 7.699839 48 H 6.029621 6.830798 4.169458 11.308857 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339700 1.550135 0.000000 14 C 4.754990 2.547372 1.559963 0.000000 15 C 5.827263 3.914043 2.551044 1.534590 0.000000 16 C 5.435076 2.956861 2.518795 1.506664 2.483359 17 C 7.216310 4.762580 4.810628 3.914174 4.677912 18 C 6.680971 4.355714 4.268610 3.669745 4.344298 19 C 10.414855 8.933288 8.936894 8.922535 9.254916 20 C 7.408305 5.334116 5.287151 4.936557 5.475476 21 C 8.397446 6.367072 6.524196 6.143354 6.765252 22 C 9.284377 7.446952 7.594058 7.342828 7.879598 23 C 9.285528 7.636706 7.628377 7.536956 7.918406 24 C 8.402852 6.804492 6.607802 6.599986 6.859465 25 C 7.418379 5.607352 5.350815 5.237074 5.548817 26 C 3.205123 2.506567 1.523980 2.531170 3.006482 27 C 3.592951 3.568784 2.536969 3.623758 3.675410 28 C 4.221245 4.698798 3.806975 4.768884 4.683793 29 C 4.521296 5.054426 4.348113 5.121326 5.137411 30 C 4.214080 4.367914 3.843126 4.414487 4.679855 31 C 3.558423 3.090510 2.553825 3.112254 3.643507 32 H 3.132475 4.460903 5.181568 6.618781 7.568385 33 H 1.081515 2.856847 3.537779 4.810470 5.840030 34 H 4.349060 2.645329 1.931024 2.509585 3.071831 35 H 4.876845 2.762377 2.165310 1.092981 2.159898 36 H 8.138804 5.719143 5.868584 4.950107 5.679087 37 H 8.632814 6.514303 6.807204 6.304182 7.042525 38 H 10.123278 8.306649 8.554157 8.274262 8.860675 39 H 8.657798 7.268987 6.956977 7.080244 7.202148 40 H 6.865039 5.126896 4.638901 4.612758 4.771674 41 H 3.906437 3.820735 2.739679 3.875078 3.819054 42 H 5.344936 6.099446 5.431049 6.173113 6.106489 43 H 4.867159 5.044425 4.688193 5.085132 5.397046 44 H 2.736013 1.091208 2.188962 2.810531 4.234351 45 H 3.312017 1.091441 2.178589 2.765485 4.189011 46 H 6.001462 4.198235 2.769891 2.164881 1.091994 47 H 6.785702 4.710389 3.502149 2.169637 1.092016 48 H 5.788081 4.239778 2.812109 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224407 1.367028 0.000000 19 C 7.737132 6.608797 5.702120 0.000000 20 C 3.595724 2.535415 1.474244 4.227961 0.000000 21 C 4.715934 3.024264 2.501930 3.721213 1.401048 22 C 5.973091 4.402282 3.774170 2.455047 2.421081 23 C 6.315441 5.195707 4.263964 1.438165 2.789795 24 C 5.539919 4.939367 3.765108 2.455001 2.421155 25 C 4.155708 3.758883 2.487238 3.722137 1.400447 26 C 3.861020 6.236327 5.758799 10.319587 6.777493 27 C 4.886741 7.252584 6.585427 10.596419 7.417779 28 C 6.136789 8.537795 7.935474 11.943700 8.799134 29 C 6.574813 8.974339 8.560622 12.967943 9.573792 30 C 5.854493 8.179353 7.946963 12.750304 9.092487 31 C 4.506591 6.813988 6.585667 11.490541 7.752109 32 H 6.802860 8.040685 7.145107 9.018921 7.253751 33 H 5.688107 7.593669 7.199303 11.311540 8.078161 34 H 2.489310 4.244976 3.229131 7.127233 3.829831 35 H 2.120823 4.259107 4.328721 9.803630 5.703623 36 H 3.488731 1.079879 2.209933 6.601522 2.936604 37 H 4.818115 2.734887 2.724663 4.588569 2.160818 38 H 6.861875 5.068417 4.649415 2.673558 3.405615 39 H 6.185298 5.879618 4.636445 2.673582 3.405811 40 H 3.776285 4.027409 2.685774 4.597582 2.150695 41 H 4.924938 7.180530 6.337279 9.863920 6.984251 42 H 7.639949 10.041081 9.638733 13.993028 10.647206 43 H 6.488297 8.720038 8.631037 13.624681 9.850635 44 H 3.342960 5.069718 4.941461 9.816863 6.063094 45 H 2.571680 3.923375 3.505848 8.053080 4.429524 46 H 2.756881 4.791175 4.174098 8.553894 5.068602 47 H 2.695084 4.494730 4.395853 9.426941 5.581236 48 H 3.437676 5.711741 5.399168 10.229310 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791599 2.429134 1.399063 0.000000 25 C 2.417264 2.791966 2.407345 1.386972 0.000000 26 C 8.038259 9.086653 9.048518 7.955371 6.740411 27 C 8.739123 9.657184 9.422656 8.215980 7.123602 28 C 10.121030 11.043071 10.790881 9.565861 8.493959 29 C 10.854825 11.875941 11.752484 10.585767 9.433730 30 C 10.305470 11.423971 11.461809 10.391243 9.153565 31 C 8.942511 10.082162 10.175668 9.154059 7.887083 32 H 8.053809 8.509335 8.218787 7.431151 6.914226 33 H 9.090001 10.064634 10.129391 9.234849 8.168234 34 H 5.155079 6.041632 5.872913 4.756720 3.573801 35 H 6.798207 8.069751 8.394608 7.545757 6.169689 36 H 2.924846 4.245389 5.261187 5.279999 4.283679 37 H 1.084665 2.135834 3.386940 3.876054 3.403818 38 H 2.149371 1.084013 2.156816 3.409618 3.875936 39 H 3.875712 3.409775 2.155856 1.084140 2.150514 40 H 3.397694 3.875736 3.392123 2.145325 1.083807 41 H 8.326839 9.130235 8.762036 7.500283 6.509161 42 H 11.934125 12.945643 12.796068 11.609979 10.478169 43 H 11.013444 12.184000 12.307541 11.286105 10.016410 44 H 7.009702 8.170474 8.489845 7.732949 6.498088 45 H 5.364860 6.456188 6.741688 6.029216 4.846719 46 H 6.425391 7.411062 7.280364 6.125299 4.893902 47 H 6.780580 7.934245 8.075948 7.110788 5.798534 48 H 7.825677 8.926522 8.915936 7.805369 6.523541 26 27 28 29 30 26 C 0.000000 27 C 1.394316 0.000000 28 C 2.403649 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718952 2.393300 1.384760 32 H 5.533426 5.463468 6.245037 7.015356 7.070330 33 H 3.044869 3.539209 3.907231 3.884188 3.429536 34 H 3.199746 3.616817 5.002708 5.884064 5.638978 35 H 2.742977 4.022199 4.969736 5.021721 4.065977 36 H 7.287380 8.326573 9.605339 10.008503 9.167043 37 H 8.326610 9.166267 10.530232 11.147938 10.474864 38 H 10.060590 10.676133 12.062253 12.863730 12.365148 39 H 8.191975 8.270354 9.572106 10.686439 10.632198 40 H 5.930918 6.198302 7.549129 8.540842 8.353756 41 H 2.150787 1.082289 2.146930 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166444 1.083593 44 H 2.746501 3.990507 4.917597 4.969240 4.035031 45 H 3.457247 4.471185 5.688339 6.113784 5.417547 46 H 3.347469 3.694240 4.800345 5.516642 5.290006 47 H 4.007614 4.731012 5.656731 5.990194 5.435504 48 H 2.667850 3.178194 3.938748 4.281071 3.911006 31 32 33 34 35 31 C 0.000000 32 H 6.376327 0.000000 33 H 2.971970 4.165200 0.000000 34 H 4.434402 4.966586 4.925381 0.000000 35 H 2.796659 7.125231 4.720280 3.515151 0.000000 36 H 7.805772 8.861856 8.518105 5.285664 5.201917 37 H 9.093341 8.518792 9.255075 5.684111 6.805466 38 H 11.009731 9.277889 10.904935 7.065677 8.938849 39 H 9.467677 7.466513 9.520764 5.037291 8.088513 40 H 7.143562 6.520094 7.581310 2.783032 5.628319 41 H 3.371842 5.124917 4.128229 3.185759 4.516334 42 H 3.388287 7.773752 4.646202 6.937077 6.028480 43 H 2.134550 7.863585 3.942370 6.556769 4.534113 44 H 2.799693 5.165074 2.694306 3.631146 2.580010 45 H 4.099131 4.604471 3.798624 2.526097 3.094587 46 H 4.288502 7.319858 6.177238 2.624058 3.062932 47 H 4.442065 8.545907 6.759341 3.893961 2.514800 48 H 3.111712 7.776614 5.647119 3.725485 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304677 0.000000 38 H 4.709127 2.464188 0.000000 39 H 6.294415 4.960133 4.302287 0.000000 40 H 4.753700 4.298187 4.959724 2.479196 0.000000 41 H 8.257304 8.866660 10.172166 7.449933 5.536336 42 H 11.070713 12.231022 13.937773 11.671646 9.565954 43 H 9.655839 11.097133 13.091959 11.581316 9.260907 44 H 5.955749 7.009187 8.973088 8.261349 6.070380 45 H 4.829105 5.474698 7.277646 6.600962 4.538250 46 H 5.804368 6.861012 8.438271 6.353441 4.009295 47 H 5.388496 6.968861 8.867524 7.527567 5.133090 48 H 6.710694 8.105455 9.918226 8.070884 5.680718 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528861 0.000000 44 H 4.484833 5.966551 4.506722 0.000000 45 H 4.552398 7.169204 6.066711 1.778072 0.000000 46 H 3.522731 6.479650 6.126799 4.755433 4.377645 47 H 4.895998 6.910677 6.020151 4.915368 4.848569 48 H 3.518281 5.183621 4.622041 4.442272 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722491 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8911357941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000020 -0.000015 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3119 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000216 -0.000002800 -0.000001004 2 9 -0.000001517 -0.000001073 -0.000000393 3 9 0.000000500 0.000003000 0.000001319 4 8 0.000000373 0.000001425 0.000000362 5 7 -0.000003228 0.000000084 0.000001112 6 7 -0.000002258 0.000002512 0.000002116 7 7 -0.000003547 0.000002746 0.000002296 8 7 0.000001189 -0.000000848 -0.000000857 9 7 0.000001635 0.000001092 0.000000405 10 6 -0.000001595 0.000001183 0.000000506 11 6 -0.000002084 0.000001064 0.000000580 12 6 -0.000000186 0.000000663 0.000000090 13 6 -0.000000004 -0.000001155 0.000000916 14 6 0.000000633 -0.000000336 -0.000000580 15 6 0.000001265 -0.000001461 -0.000001193 16 6 -0.000000034 -0.000001733 -0.000000504 17 6 0.000000120 -0.000002645 -0.000001045 18 6 0.000000313 -0.000001304 -0.000001278 19 6 0.000000116 0.000001317 -0.000000916 20 6 0.000000117 -0.000000792 -0.000000408 21 6 0.000000164 -0.000001446 0.000000003 22 6 0.000000072 -0.000000746 -0.000000377 23 6 0.000001594 -0.000000121 0.000000378 24 6 0.000001116 0.000000900 -0.000000649 25 6 0.000002324 -0.000000423 -0.000000448 26 6 0.000000541 0.000000322 -0.000000171 27 6 0.000000050 0.000001358 0.000000972 28 6 0.000001379 0.000001827 -0.000000564 29 6 -0.000000220 0.000001193 0.000000927 30 6 -0.000000602 0.000000138 0.000000259 31 6 -0.000000113 -0.000000201 -0.000000906 32 1 -0.000002778 0.000002835 0.000002164 33 1 -0.000002595 0.000001033 0.000001235 34 1 0.000000532 0.000000536 -0.000000173 35 1 0.000000203 -0.000002064 -0.000000632 36 1 -0.000000007 -0.000003363 -0.000001293 37 1 -0.000000232 -0.000002224 -0.000000793 38 1 -0.000000073 -0.000001215 -0.000000532 39 1 0.000001944 0.000001550 0.000000059 40 1 0.000001584 0.000000549 -0.000000144 41 1 0.000000869 0.000001954 0.000000786 42 1 0.000000246 0.000001497 0.000000540 43 1 -0.000000865 -0.000000443 0.000000131 44 1 -0.000001790 -0.000001239 0.000000547 45 1 -0.000001842 -0.000000742 0.000000045 46 1 0.000002394 -0.000000173 -0.000000669 47 1 0.000002551 -0.000001532 -0.000001330 48 1 0.000001961 -0.000000700 -0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001170 RMS 0.000000268 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 36 38 DE= 7.73D-12 DEPred=-2.75D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00272 0.00294 0.00416 0.00626 Eigenvalues --- 0.00813 0.01023 0.01308 0.01376 0.01647 Eigenvalues --- 0.01767 0.01824 0.01897 0.02088 0.02106 Eigenvalues --- 0.02151 0.02159 0.02190 0.02201 0.02202 Eigenvalues --- 0.02205 0.02214 0.02225 0.02234 0.02244 Eigenvalues --- 0.02256 0.02266 0.02277 0.02315 0.02369 Eigenvalues --- 0.02493 0.02564 0.02959 0.03664 0.04467 Eigenvalues --- 0.04755 0.05023 0.05174 0.05482 0.05533 Eigenvalues --- 0.05664 0.05916 0.06693 0.06961 0.07444 Eigenvalues --- 0.08067 0.08506 0.08694 0.09470 0.12526 Eigenvalues --- 0.13973 0.15630 0.15921 0.15971 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16021 0.16037 0.16342 0.17452 0.17884 Eigenvalues --- 0.19006 0.19532 0.21504 0.22016 0.22186 Eigenvalues --- 0.22619 0.22961 0.23200 0.23614 0.23975 Eigenvalues --- 0.24631 0.24735 0.24827 0.24946 0.25013 Eigenvalues --- 0.25125 0.25371 0.25676 0.25983 0.27329 Eigenvalues --- 0.29124 0.29428 0.30396 0.30433 0.31080 Eigenvalues --- 0.33139 0.34065 0.34241 0.34518 0.34555 Eigenvalues --- 0.34661 0.34862 0.34919 0.35397 0.35478 Eigenvalues --- 0.35489 0.35496 0.35535 0.35567 0.35587 Eigenvalues --- 0.35715 0.35792 0.36089 0.36470 0.37117 Eigenvalues --- 0.38651 0.39544 0.39996 0.42202 0.42547 Eigenvalues --- 0.43086 0.43955 0.45815 0.45913 0.46519 Eigenvalues --- 0.46619 0.46998 0.47393 0.47510 0.47666 Eigenvalues --- 0.48053 0.49407 0.50167 0.50914 0.52214 Eigenvalues --- 0.53357 0.53615 0.54185 0.56248 0.60120 Eigenvalues --- 0.64764 0.68060 1.29709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.95528646D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39316900D-03 Quartic linear search produced a step of -0.43932. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27701 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65597 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.915934D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947498 6.664965 2 9 0 -2.011429 10.803174 2.889719 3 9 0 2.350511 9.529314 -0.057326 4 8 0 1.107015 8.410671 4.442307 5 7 0 1.134158 11.170761 5.057467 6 7 0 2.182776 10.901510 5.860792 7 7 0 2.701619 12.555767 4.412612 8 7 0 -0.483076 7.355968 6.490688 9 7 0 3.712710 4.224922 12.039303 10 6 0 3.095479 11.756179 5.439163 11 6 0 1.462090 12.153095 4.199044 12 6 0 -0.086742 10.392969 5.137944 13 6 0 -0.044988 9.172821 4.182738 14 6 0 -1.330261 8.307998 4.366152 15 6 0 -1.303635 7.079422 3.446988 16 6 0 -1.463270 7.860873 5.798781 17 6 0 -2.194708 7.255945 8.035849 18 6 0 -0.876007 7.013147 7.769686 19 6 0 2.938090 4.698224 11.320452 20 6 0 0.107470 6.424427 8.696819 21 6 0 -0.143016 6.371930 10.074294 22 6 0 0.779582 5.803721 10.938387 23 6 0 1.975770 5.285716 10.427642 24 6 0 2.242428 5.340254 9.055309 25 6 0 1.310194 5.907553 8.199272 26 6 0 0.061123 9.664450 2.744142 27 6 0 1.175335 9.353105 1.965867 28 6 0 1.265907 9.842393 0.671856 29 6 0 0.286736 10.640924 0.103433 30 6 0 -0.829753 10.957571 0.870873 31 6 0 -0.920159 10.467494 2.162853 32 1 0 4.075931 11.808983 5.890736 33 1 0 0.774360 12.537239 3.458008 34 1 0 0.973659 7.975164 5.303822 35 1 0 -2.195499 8.928313 4.118810 36 1 0 -2.751225 7.051437 8.938403 37 1 0 -1.057130 6.792435 10.479349 38 1 0 0.584357 5.766213 12.004016 39 1 0 3.171432 4.937534 8.667847 40 1 0 1.505849 5.947282 7.134012 41 1 0 1.965625 8.736275 2.373681 42 1 0 0.400113 11.002524 -0.911413 43 1 0 -1.629008 11.578393 0.483645 44 1 0 -0.935027 11.038177 4.903738 45 1 0 -0.171260 10.052957 6.171623 46 1 0 -0.415729 6.478949 3.655573 47 1 0 -2.191524 6.465274 3.611220 48 1 0 -1.283172 7.386062 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828352 0.000000 3 F 8.713520 5.416116 0.000000 4 O 4.660502 4.226026 4.800453 0.000000 5 N 5.455337 3.837833 5.507719 2.827942 0.000000 6 N 5.987700 5.140846 6.077432 3.061641 1.348120 7 N 7.641851 5.253914 5.409532 4.441337 2.188839 8 N 2.555507 5.214026 7.458495 2.799402 4.384315 9 N 9.343823 12.639385 13.278577 9.056737 10.180357 10 C 7.260481 5.786915 5.977064 4.017479 2.082111 11 C 6.584056 3.949930 5.078406 3.767093 1.345142 12 C 4.072512 2.987843 5.803184 2.416294 1.449839 13 C 4.022193 2.863012 4.882996 1.405475 2.479374 14 C 2.842631 2.978212 5.882759 2.440626 3.840141 15 C 3.723256 3.831168 5.624498 2.928159 5.027477 16 C 1.734117 4.173758 7.184888 2.957814 4.272181 17 C 1.716956 6.252926 9.556501 5.014809 5.939519 18 C 2.539532 6.282321 8.831967 4.117876 5.355618 19 C 8.188709 11.525858 12.374915 8.027701 9.185472 20 C 3.984514 7.575327 9.555450 4.800534 6.068498 21 C 4.696659 8.645520 10.901215 6.118686 7.058931 22 C 6.071681 9.877517 11.715527 7.007314 7.969697 23 C 6.755361 10.156790 11.317382 6.807666 8.011295 24 C 6.293537 9.271100 10.029957 5.656537 7.155824 25 C 4.977569 7.949316 9.075837 4.519033 6.132152 26 C 5.240848 2.369252 3.620467 2.355763 2.961731 27 C 6.417445 3.621003 2.346359 2.650586 3.586580 28 C 7.575763 4.072216 1.343909 4.036257 4.584266 29 C 7.801887 3.615422 2.349614 4.946990 5.053840 30 C 6.868992 2.344341 3.607708 4.795093 4.629251 31 C 5.549132 1.353472 4.062839 3.679112 3.618507 32 H 8.065851 6.861028 6.599500 4.739297 3.123411 33 H 6.731913 3.330248 4.887682 4.255358 2.134241 34 H 4.165484 4.768257 5.749175 0.974504 3.209095 35 H 2.834442 2.249367 6.202219 3.358453 4.122653 36 H 2.452819 7.156075 10.634413 6.078521 6.864888 37 H 4.417723 8.637083 11.407194 6.614234 7.305361 38 H 6.771090 10.732171 12.757594 8.027812 8.818502 39 H 7.120636 9.729057 9.893786 5.846339 7.485884 40 H 4.918541 7.346084 8.078351 3.670508 5.633376 41 H 6.582496 4.511687 2.585894 2.263281 3.717629 42 H 8.834345 4.505982 2.589182 5.989969 6.016199 43 H 7.291901 2.556639 4.508652 5.761188 5.359206 44 H 4.094772 2.295678 6.138696 3.359561 2.079119 45 H 3.531361 3.836657 6.740425 2.705850 2.048157 46 H 4.207373 4.672442 5.544587 2.582489 5.136201 47 H 3.481038 4.401179 6.593683 3.918627 5.940825 48 H 4.619227 3.528172 4.881581 3.307366 5.218797 6 7 8 9 10 6 N 0.000000 7 N 2.258980 0.000000 8 N 4.480447 6.441941 0.000000 9 N 9.224508 11.339829 7.628578 0.000000 10 C 1.319566 1.359512 5.768329 10.033079 0.000000 11 C 2.201648 1.320678 5.661071 11.375011 2.088874 12 C 2.435536 3.602605 3.348190 10.005469 3.474997 13 C 3.281335 4.363602 2.969766 10.016367 4.256157 14 C 4.615374 5.856770 2.477446 10.048896 5.712134 15 C 5.708754 6.853090 3.164475 10.350834 6.722575 16 C 4.747944 6.427270 1.301709 8.885665 6.007073 17 C 6.097818 8.074031 2.308075 7.753214 7.414914 18 C 5.302773 7.402026 1.381215 6.860041 6.610627 19 C 8.298142 10.464949 6.488035 1.157928 9.188529 20 C 5.691592 7.916904 2.466481 5.385886 6.925901 21 C 6.609086 8.853612 3.731783 4.830893 7.807844 22 C 7.330647 9.584889 4.877069 3.508256 8.428321 23 C 7.241279 9.463672 5.082468 2.596092 8.246549 24 C 6.413741 8.592388 4.250736 3.508549 7.414061 25 C 5.582965 7.776478 2.869317 4.832098 6.709088 26 C 3.968027 4.256258 4.434169 11.372009 4.565718 27 C 4.310793 4.309658 5.216597 11.584932 4.639558 28 C 5.374703 4.839104 6.565063 12.913624 5.453175 29 C 6.067129 5.297859 7.223612 13.977388 6.132115 30 C 5.829045 5.250594 6.683865 13.809286 6.075729 31 C 4.846785 4.747586 5.348158 12.568908 5.340436 32 H 2.099629 2.152039 6.401081 9.770097 1.080738 33 H 3.229956 2.150800 6.133830 12.303136 3.150019 34 H 3.214916 4.976146 1.978417 8.181286 4.337800 35 H 5.108552 6.101354 3.321215 10.943630 6.142850 36 H 6.974175 8.972956 3.350902 7.706310 8.280291 37 H 6.979439 9.173304 4.068971 5.637105 8.202829 38 H 8.164890 10.402416 5.836396 3.487608 9.234865 39 H 6.665284 8.738720 4.893289 3.488197 7.544806 40 H 5.159816 7.246238 2.520731 5.647888 6.256414 41 H 4.110394 4.391748 4.985090 10.808740 4.448996 42 H 7.003631 6.004560 8.298704 14.987670 6.939943 43 H 6.625826 5.928437 7.431460 14.701725 6.849053 44 H 3.264250 3.971081 4.035014 10.905879 4.128824 45 H 2.521536 4.196620 2.733638 9.136788 3.756201 46 H 5.583392 6.871586 2.968430 9.613094 6.584750 47 H 6.623841 7.853610 3.464602 10.531464 7.699834 48 H 6.029630 6.830797 4.169468 11.308873 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339698 1.550137 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551047 1.534591 0.000000 16 C 5.435076 2.956864 2.518794 1.506664 2.483360 17 C 7.216323 4.762593 4.810631 3.914174 4.677907 18 C 6.680961 4.355709 4.268604 3.669745 4.344303 19 C 10.414803 8.933260 8.936875 8.922532 9.254932 20 C 7.408280 5.334102 5.287139 4.936557 5.475488 21 C 8.397428 6.367062 6.524188 6.143354 6.765261 22 C 9.284347 7.446936 7.594047 7.342828 7.879611 23 C 9.285483 7.636681 7.628360 7.536955 7.918422 24 C 8.402799 6.804463 6.607783 6.599986 6.859485 25 C 7.418334 5.607327 5.350797 5.237074 5.548836 26 C 3.205122 2.506571 1.523981 2.531171 3.006481 27 C 3.592944 3.568785 2.536968 3.623758 3.675411 28 C 4.221242 4.698802 3.806976 4.768886 4.683792 29 C 4.521299 5.054431 4.348114 5.121327 5.137406 30 C 4.214089 4.367921 3.843129 4.414489 4.679847 31 C 3.558431 3.090519 2.553828 3.112255 3.643500 32 H 3.132475 4.460901 5.181562 6.618774 7.568380 33 H 1.081515 2.856848 3.537779 4.810472 5.840031 34 H 4.349046 2.645326 1.931023 2.509591 3.071848 35 H 4.876845 2.762374 2.165311 1.092980 2.159899 36 H 8.138824 5.719160 5.868589 4.950108 5.679079 37 H 8.632808 6.514301 6.807201 6.304183 7.042530 38 H 10.123253 8.306635 8.554147 8.274261 8.860686 39 H 8.657734 7.268954 6.956954 7.080244 7.202172 40 H 6.864988 5.126867 4.638880 4.612759 4.771696 41 H 3.906425 3.820733 2.739676 3.875077 3.819058 42 H 5.344940 6.099451 5.431050 6.173115 6.106484 43 H 4.867171 5.044434 4.688196 5.085134 5.397037 44 H 2.736020 1.091207 2.188964 2.810531 4.234352 45 H 3.312020 1.091441 2.178588 2.765481 4.189011 46 H 6.001458 4.198239 2.769892 2.164881 1.091995 47 H 6.785701 4.710392 3.502151 2.169638 1.092015 48 H 5.788081 4.239782 2.812113 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737130 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715934 3.024265 2.501930 3.721212 1.401048 22 C 5.973091 4.402282 3.774170 2.455046 2.421082 23 C 6.315441 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939367 3.765108 2.454999 2.421155 25 C 4.155709 3.758883 2.487239 3.722135 1.400448 26 C 3.861021 6.236332 5.758794 10.319566 6.777482 27 C 4.886739 7.252582 6.585417 10.596390 7.417763 28 C 6.136789 8.537796 7.935465 11.943671 8.799119 29 C 6.574814 8.974345 8.560617 12.967917 9.573780 30 C 5.854498 8.179365 7.946964 12.750285 9.092481 31 C 4.506597 6.814001 6.585669 11.490526 7.752105 32 H 6.802851 8.040683 7.145081 9.018835 7.253705 33 H 5.688111 7.593686 7.199297 11.311495 8.078141 34 H 2.489311 4.244973 3.229122 7.127213 3.829817 35 H 2.120823 4.259109 4.328719 9.803624 5.703620 36 H 3.488731 1.079879 2.209934 6.601520 2.936604 37 H 4.818115 2.734889 2.724665 4.588568 2.160819 38 H 6.861875 5.068417 4.649415 2.673559 3.405615 39 H 6.185299 5.879618 4.636446 2.673581 3.405812 40 H 3.776287 4.027409 2.685775 4.597580 2.150696 41 H 4.924932 7.180521 6.337263 9.863886 6.984229 42 H 7.639952 10.041088 9.638728 13.993000 10.647194 43 H 6.488304 8.720054 8.631041 13.624665 9.850632 44 H 3.342963 5.069733 4.941458 9.816836 6.063082 45 H 2.571678 3.923385 3.505840 8.053053 4.429508 46 H 2.756881 4.791169 4.174104 8.553914 5.068616 47 H 2.695083 4.494721 4.395860 9.426965 5.581251 48 H 3.437678 5.711737 5.399173 10.229325 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038252 9.086642 9.048501 7.955350 6.740393 27 C 8.739110 9.657166 9.422632 8.215951 7.123577 28 C 10.121018 11.043054 10.790856 9.565832 8.493934 29 C 10.854818 11.875928 11.752463 10.585741 9.433709 30 C 10.305468 11.423965 11.461795 10.391224 9.153550 31 C 8.942511 10.082158 10.175656 9.154043 7.887071 32 H 8.053771 8.509281 8.218711 7.431064 6.914153 33 H 9.089987 10.064610 10.129353 9.234804 8.168197 34 H 5.155068 6.041619 5.872895 4.756699 3.573780 35 H 6.798203 8.069747 8.394603 7.545753 6.169687 36 H 2.924847 4.245389 5.261187 5.279999 4.283679 37 H 1.084665 2.135833 3.386939 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326820 9.130211 8.762006 7.500249 6.509129 42 H 11.934117 12.945629 12.796045 11.609952 10.478146 43 H 11.013445 12.183996 12.307530 11.286090 10.016398 44 H 7.009693 8.170459 8.489822 7.732923 6.498066 45 H 5.364848 6.456171 6.741663 6.029188 4.846693 46 H 6.425403 7.411078 7.280384 6.125323 4.893925 47 H 6.780592 7.934261 8.075971 7.110817 5.798560 48 H 7.825686 8.926534 8.915951 7.805387 6.523558 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533423 5.463460 6.245032 7.015357 7.070337 33 H 3.044870 3.539205 3.907231 3.884194 3.429548 34 H 3.199745 3.616813 5.002705 5.884061 5.638978 35 H 2.742983 4.022205 4.969745 5.021731 4.065986 36 H 7.287387 8.326572 9.605341 10.008512 9.167059 37 H 8.326608 9.166260 10.530227 11.147936 10.474869 38 H 10.060581 10.676117 12.062238 12.863719 12.365143 39 H 8.191950 8.270321 9.572071 10.686408 10.632174 40 H 5.930896 6.198273 7.549100 8.540817 8.353738 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410215 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990511 4.917605 4.969250 4.035044 45 H 3.457248 4.471184 5.688341 6.113787 5.417553 46 H 3.347464 3.694234 4.800336 5.516629 5.289993 47 H 4.007614 4.731014 5.656732 5.990191 5.435499 48 H 2.667851 3.178201 3.938751 4.281066 3.910994 31 32 33 34 35 31 C 0.000000 32 H 6.376333 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434404 4.966561 4.925371 0.000000 35 H 2.796666 7.125224 4.720283 3.515154 0.000000 36 H 7.805788 8.861861 8.518128 5.285661 5.201920 37 H 9.093346 8.518771 9.255073 5.684104 6.805463 38 H 11.009728 9.277842 10.904915 7.065665 8.938845 39 H 9.467657 7.466410 9.520709 5.037268 8.088511 40 H 7.143546 6.520015 7.581268 2.783007 5.628318 41 H 3.371842 5.124900 4.128221 3.185751 4.516338 42 H 3.388286 7.773754 4.646208 6.937075 6.028490 43 H 2.134549 7.863595 3.942384 6.556770 4.534122 44 H 2.799706 5.165076 2.694314 3.631143 2.580006 45 H 4.099137 4.604472 3.798627 2.526092 3.094577 46 H 4.288491 7.319852 6.177235 2.624077 3.062932 47 H 4.442061 8.545901 6.759343 3.893976 2.514801 48 H 3.111701 7.776613 5.647119 3.725503 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304681 0.000000 38 H 4.709128 2.464187 0.000000 39 H 6.294414 4.960135 4.302289 0.000000 40 H 4.753700 4.298189 4.959725 2.479195 0.000000 41 H 8.257295 8.866646 10.172144 7.449894 5.536300 42 H 11.070722 12.231021 13.937762 11.671613 9.565929 43 H 9.655860 11.097141 13.091958 11.581295 9.260892 44 H 5.955769 7.009186 8.973075 8.261318 6.070355 45 H 4.829121 5.474695 7.277633 6.600930 4.538221 46 H 5.804358 6.861019 8.438285 6.353469 4.009323 47 H 5.388482 6.968866 8.867538 7.527600 5.133122 48 H 6.710688 8.105460 9.918236 8.070906 5.680739 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966561 4.506735 0.000000 45 H 4.552393 7.169208 6.066718 1.778070 0.000000 46 H 3.522728 6.479637 6.126786 4.755434 4.377648 47 H 4.896002 6.910675 6.020144 4.915367 4.848567 48 H 3.518293 5.183616 4.622026 4.442271 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358966 0.0722495 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8918051228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000028 -0.000020 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. B after Tr= 0.000033 -0.000009 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000441 -0.000002755 -0.000001202 2 9 -0.000000972 -0.000001303 -0.000000314 3 9 0.000001015 0.000002928 0.000000860 4 8 0.000000556 0.000001002 0.000000379 5 7 -0.000002636 0.000001068 0.000000996 6 7 -0.000001718 0.000001467 0.000001017 7 7 -0.000003116 0.000001949 0.000001915 8 7 0.000000610 -0.000001133 -0.000000735 9 7 0.000001134 0.000001290 0.000000002 10 6 -0.000002286 0.000002290 0.000001722 11 6 -0.000002648 0.000000916 0.000001123 12 6 -0.000001007 -0.000000605 -0.000000073 13 6 -0.000000421 0.000000214 0.000000170 14 6 0.000000997 -0.000000914 -0.000000442 15 6 0.000001835 -0.000000867 -0.000000698 16 6 -0.000000178 -0.000001670 -0.000000791 17 6 -0.000000014 -0.000002674 -0.000001078 18 6 0.000000457 -0.000001450 -0.000000636 19 6 0.000001181 0.000000844 0.000000056 20 6 0.000000595 -0.000000962 -0.000000363 21 6 0.000000297 -0.000001349 -0.000000755 22 6 0.000000554 -0.000000935 -0.000000710 23 6 0.000001009 0.000000121 -0.000000034 24 6 0.000001124 0.000000795 -0.000000002 25 6 0.000001286 -0.000000034 -0.000000266 26 6 0.000000121 0.000000370 -0.000000051 27 6 0.000000554 0.000001379 0.000000480 28 6 0.000000396 0.000001818 0.000000766 29 6 0.000000264 0.000001222 0.000000282 30 6 -0.000000426 0.000000049 0.000000249 31 6 -0.000000603 -0.000000200 0.000000137 32 1 -0.000002742 0.000002943 0.000002018 33 1 -0.000002506 0.000000901 0.000001080 34 1 0.000000421 0.000000453 -0.000000030 35 1 0.000000060 -0.000001815 -0.000000843 36 1 0.000000119 -0.000003318 -0.000001351 37 1 -0.000000298 -0.000002155 -0.000000848 38 1 0.000000055 -0.000001258 -0.000000518 39 1 0.000001838 0.000001550 0.000000139 40 1 0.000001505 0.000000592 -0.000000266 41 1 0.000000799 0.000002101 0.000000592 42 1 0.000000128 0.000001496 0.000000601 43 1 -0.000000882 -0.000000453 0.000000045 44 1 -0.000001934 -0.000000860 0.000000020 45 1 -0.000001540 -0.000000565 0.000000262 46 1 0.000002292 -0.000000133 -0.000000780 47 1 0.000002316 -0.000001675 -0.000001273 48 1 0.000001968 -0.000000675 -0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000111 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= -2.27D-12 DEPred=-3.92D-11 R= 5.81D-02 Trust test= 5.81D-02 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00268 0.00325 0.00375 0.00645 Eigenvalues --- 0.00763 0.01008 0.01321 0.01378 0.01652 Eigenvalues --- 0.01768 0.01824 0.01893 0.02087 0.02103 Eigenvalues --- 0.02151 0.02158 0.02192 0.02193 0.02201 Eigenvalues --- 0.02204 0.02213 0.02226 0.02234 0.02241 Eigenvalues --- 0.02260 0.02265 0.02275 0.02310 0.02392 Eigenvalues --- 0.02494 0.02573 0.02946 0.03686 0.04478 Eigenvalues --- 0.04791 0.05000 0.05133 0.05459 0.05565 Eigenvalues --- 0.05666 0.05936 0.06692 0.06957 0.07805 Eigenvalues --- 0.08197 0.08440 0.08718 0.09479 0.12792 Eigenvalues --- 0.14138 0.15578 0.15916 0.15971 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16011 Eigenvalues --- 0.16027 0.16062 0.16349 0.17579 0.17912 Eigenvalues --- 0.19010 0.20017 0.21569 0.22020 0.22197 Eigenvalues --- 0.22788 0.22948 0.23187 0.23603 0.24020 Eigenvalues --- 0.24626 0.24748 0.24831 0.24932 0.25032 Eigenvalues --- 0.25139 0.25316 0.25760 0.25987 0.27438 Eigenvalues --- 0.29053 0.29375 0.30315 0.30464 0.31090 Eigenvalues --- 0.33224 0.33939 0.34056 0.34539 0.34566 Eigenvalues --- 0.34682 0.34820 0.34967 0.35401 0.35471 Eigenvalues --- 0.35480 0.35497 0.35545 0.35566 0.35605 Eigenvalues --- 0.35714 0.35798 0.36100 0.36321 0.37611 Eigenvalues --- 0.39008 0.39455 0.40189 0.42200 0.42567 Eigenvalues --- 0.43000 0.43955 0.45822 0.45937 0.46452 Eigenvalues --- 0.46760 0.47003 0.47245 0.47650 0.47757 Eigenvalues --- 0.48052 0.49218 0.50293 0.51267 0.52282 Eigenvalues --- 0.53267 0.53609 0.54210 0.56204 0.60178 Eigenvalues --- 0.64571 0.67851 1.30134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.84322682D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.16629650D-03 Quartic linear search produced a step of -0.54399. Iteration 1 RMS(Cart)= 0.00010684 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27701 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 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1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91251 A22 1.93155 0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90671 0.00000 -0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00001 -0.00001 1.92735 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 0.00000 1.91764 A34 1.92417 0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 -0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 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2.09022 A58 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 -0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 -0.00000 -0.00000 -0.00000 2.08369 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 0.00000 0.00000 2.06236 A76 2.09760 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0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 0.00000 0.00000 -0.01954 D106 3.10940 -0.00000 -0.00000 0.00000 0.00000 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13605 0.00000 -0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000585 0.000006 NO RMS Displacement 0.000107 0.000004 NO Predicted change in Energy=-1.557227D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963001 7.947674 6.665021 2 9 0 -2.011450 10.803124 2.889680 3 9 0 2.350554 9.529335 -0.057301 4 8 0 1.107043 8.410733 4.442342 5 7 0 1.134089 11.170827 5.057464 6 7 0 2.182710 10.901613 5.860800 7 7 0 2.701520 12.555865 4.412604 8 7 0 -0.483070 7.355926 6.490678 9 7 0 3.712657 4.224731 12.039248 10 6 0 3.095394 11.756298 5.439166 11 6 0 1.462002 12.153160 4.199034 12 6 0 -0.086787 10.392999 5.137934 13 6 0 -0.044981 9.172841 4.182744 14 6 0 -1.330228 8.307975 4.366149 15 6 0 -1.303528 7.079374 3.447020 16 6 0 -1.463247 7.860889 5.798787 17 6 0 -2.194655 7.256106 8.035903 18 6 0 -0.875985 7.013186 7.769701 19 6 0 2.938048 4.698073 11.320411 20 6 0 0.107475 6.424415 8.696821 21 6 0 -0.142954 6.372013 10.074310 22 6 0 0.779629 5.803758 10.938389 23 6 0 1.975743 5.285611 10.427616 24 6 0 2.242344 5.340054 9.055267 25 6 0 1.310126 5.907399 8.199244 26 6 0 0.061134 9.664452 2.744141 27 6 0 1.175362 9.353124 1.965883 28 6 0 1.265935 9.842396 0.671866 29 6 0 0.286750 10.640895 0.103422 30 6 0 -0.829756 10.957523 0.870845 31 6 0 -0.920163 10.467462 2.162830 32 1 0 4.075843 11.809132 5.890745 33 1 0 0.774268 12.537279 3.457988 34 1 0 0.973671 7.975192 5.303837 35 1 0 -2.195484 8.928248 4.118767 36 1 0 -2.751157 7.051674 8.938484 37 1 0 -1.057008 6.792629 10.479385 38 1 0 0.584450 5.766323 12.004029 39 1 0 3.171292 4.937224 8.667784 40 1 0 1.505734 5.947057 7.133973 41 1 0 1.965663 8.736320 2.373715 42 1 0 0.400129 11.002484 -0.911428 43 1 0 -1.629023 11.578319 0.483601 44 1 0 -0.935089 11.038178 4.903709 45 1 0 -0.171309 10.052995 6.171616 46 1 0 -0.415602 6.478944 3.655642 47 1 0 -2.191395 6.465193 3.611250 48 1 0 -1.283054 7.385986 2.398842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828276 0.000000 3 F 8.713503 5.416116 0.000000 4 O 4.660471 4.226026 4.800456 0.000000 5 N 5.455190 3.837826 5.507731 2.827937 0.000000 6 N 5.987559 5.140839 6.077436 3.061628 1.348120 7 N 7.641702 5.253902 5.409539 4.441325 2.188839 8 N 2.555508 5.214049 7.458495 2.799420 4.384378 9 N 9.343823 12.639432 13.278578 9.056755 10.180499 10 C 7.260337 5.786905 5.977064 4.017463 2.082112 11 C 6.583909 3.949921 5.078422 3.767089 1.345143 12 C 4.072372 2.987838 5.803190 2.416290 1.449838 13 C 4.022135 2.863012 4.882997 1.405475 2.479373 14 C 2.842636 2.978220 5.882753 2.440626 3.840143 15 C 3.723348 3.831200 5.624491 2.928145 5.027474 16 C 1.734115 4.173749 7.184884 2.957814 4.272166 17 C 1.716956 6.252881 9.556488 5.014784 5.939417 18 C 2.539531 6.282318 8.831960 4.117870 5.355614 19 C 8.188708 11.525902 12.374917 8.027718 9.185604 20 C 3.984514 7.575343 9.555447 4.800540 6.068548 21 C 4.696660 8.645515 10.901183 6.118654 7.058908 22 C 6.071682 9.877525 11.715499 7.007292 7.969714 23 C 6.755360 10.156827 11.317383 6.807681 8.011409 24 C 6.293534 9.271158 10.029989 5.656594 7.156017 25 C 4.977566 7.949368 9.075871 4.519096 6.132327 26 C 5.240803 2.369253 3.620467 2.355764 2.961733 27 C 6.417416 3.621004 2.346359 2.650588 3.586589 28 C 7.575736 4.072217 1.343909 4.036260 4.584276 29 C 7.801853 3.615422 2.349614 4.946992 5.053845 30 C 6.868945 2.344340 3.607707 4.795094 4.629251 31 C 5.549076 1.353472 4.062838 3.679113 3.618505 32 H 8.065710 6.861018 6.599495 4.739278 3.123412 33 H 6.731769 3.330239 4.887705 4.255359 2.134242 34 H 4.165449 4.768260 5.749171 0.974503 3.209129 35 H 2.834434 2.249375 6.202203 3.358453 4.122666 36 H 2.452820 7.156017 10.634398 6.078490 6.864756 37 H 4.417726 8.637051 11.407137 6.614171 7.305255 38 H 6.771092 10.732167 12.757549 8.027771 8.818476 39 H 7.120633 9.729135 9.893846 5.846430 7.486147 40 H 4.918534 7.346155 8.078419 3.670631 5.633629 41 H 6.582476 4.511688 2.585895 2.263283 3.717640 42 H 8.834313 4.505982 2.589181 5.989971 6.016204 43 H 7.291848 2.556638 4.508652 5.761189 5.359204 44 H 4.094613 2.295673 6.138703 3.359558 2.079119 45 H 3.531199 3.836654 6.740431 2.705845 2.048157 46 H 4.207466 4.672468 5.544588 2.582470 5.136186 47 H 3.481185 4.401215 6.593673 3.918614 5.940823 48 H 4.619308 3.528217 4.881567 3.307350 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480516 6.442000 0.000000 9 N 9.224680 11.340013 7.628574 0.000000 10 C 1.319566 1.359512 5.768393 10.033275 0.000000 11 C 2.201648 1.320677 5.661130 11.375166 2.088874 12 C 2.435537 3.602604 3.348248 10.005570 3.474997 13 C 3.281331 4.363595 2.969791 10.016401 4.256149 14 C 4.615373 5.856768 2.477437 10.048881 5.712130 15 C 5.708739 6.853081 3.164409 10.350724 6.722558 16 C 4.747931 6.427254 1.301709 8.885661 6.007059 17 C 6.097715 8.073926 2.308075 7.753215 7.414810 18 C 5.302771 7.402022 1.381215 6.860040 6.610625 19 C 8.298302 10.465116 6.488032 1.157928 9.188708 20 C 5.691653 7.916961 2.466480 5.385886 6.925963 21 C 6.609058 8.853585 3.731780 4.830894 7.807816 22 C 7.330667 9.584909 4.877066 3.508257 8.428343 23 C 7.241417 9.463811 5.082465 2.596092 8.246699 24 C 6.413979 8.592619 4.250734 3.508547 7.414316 25 C 5.583180 7.776678 2.869317 4.832097 6.709310 26 C 3.968024 4.256252 4.434183 11.372036 4.565711 27 C 4.310794 4.309658 5.216604 11.584946 4.639554 28 C 5.374705 4.839106 6.565068 12.913636 5.453173 29 C 6.067128 5.297857 7.223619 13.977409 6.132110 30 C 5.829041 5.250587 6.683877 13.809317 6.075722 31 C 4.846781 4.747578 5.348174 12.568943 5.340428 32 H 2.099629 2.152039 6.401144 9.770319 1.080738 33 H 3.229956 2.150800 6.133883 12.303277 3.150020 34 H 3.214953 4.976176 1.978428 8.181306 4.337832 35 H 5.108564 6.101361 3.321222 10.943638 6.142859 36 H 6.974038 8.972815 3.350902 7.706311 8.280150 37 H 6.979316 9.173181 4.068967 5.637107 8.202699 38 H 8.164858 10.402384 5.836392 3.487611 9.234829 39 H 6.665613 8.739046 4.893288 3.488194 7.545164 40 H 5.160126 7.246523 2.520731 5.647888 6.256731 41 H 4.110397 4.391752 4.985093 10.808744 4.448994 42 H 7.003631 6.004558 8.298710 14.987688 6.939938 43 H 6.625821 5.928429 7.431473 14.701762 6.849045 44 H 3.264252 3.971082 4.035067 10.905985 4.128827 45 H 2.521540 4.196622 2.733710 9.136901 3.756206 46 H 5.583364 6.871566 2.968346 9.612952 6.584719 47 H 6.623828 7.853603 3.464518 10.531318 7.699819 48 H 6.029619 6.830792 4.169412 11.308762 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754990 2.547376 1.559965 0.000000 15 C 5.827263 3.914046 2.551045 1.534591 0.000000 16 C 5.435061 2.956848 2.518788 1.506663 2.483361 17 C 7.216222 4.762502 4.810593 3.914174 4.677947 18 C 6.680957 4.355704 4.268599 3.669739 4.344277 19 C 10.414944 8.933355 8.936907 8.922518 9.254828 20 C 7.408330 5.334142 5.287152 4.936548 5.475428 21 C 8.397405 6.367046 6.524169 6.143343 6.765224 22 C 9.284366 7.446951 7.594040 7.342815 7.879552 23 C 9.285601 7.636764 7.628388 7.536943 7.918328 24 C 8.402997 6.804602 6.607844 6.599974 6.859365 25 C 7.418509 5.607458 5.350859 5.237064 5.548724 26 C 3.205123 2.506572 1.523981 2.531171 3.006487 27 C 3.592955 3.568791 2.536969 3.623754 3.675405 28 C 4.221255 4.698807 3.806976 4.768882 4.683792 29 C 4.521306 5.054434 4.348114 5.121325 5.137418 30 C 4.214089 4.367922 3.843129 4.414491 4.679870 31 C 3.558428 3.090518 2.553828 3.112258 3.643522 32 H 3.132476 4.460902 5.181553 6.618769 7.568357 33 H 1.081515 2.856847 3.537780 4.810476 5.840042 34 H 4.349077 2.645351 1.931027 2.509573 3.071790 35 H 4.876855 2.762390 2.165313 1.092980 2.159899 36 H 8.138689 5.719047 5.868543 4.950110 5.679135 37 H 8.632700 6.514222 6.807150 6.304171 7.042524 38 H 10.123227 8.306620 8.554124 8.274249 8.860641 39 H 8.658009 7.269139 6.957042 7.080233 7.202027 40 H 6.865239 5.127055 4.638982 4.612750 4.771553 41 H 3.906439 3.820738 2.739676 3.875070 3.819040 42 H 5.344947 6.099454 5.431050 6.173113 6.106497 43 H 4.867168 5.044433 4.688196 5.085137 5.397065 44 H 2.736019 1.091208 2.188965 2.810536 4.234361 45 H 3.312021 1.091441 2.178587 2.765483 4.189004 46 H 6.001450 4.198230 2.769887 2.164881 1.091994 47 H 6.785704 4.710393 3.502150 2.169637 1.092015 48 H 5.788089 4.239789 2.812113 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024268 2.501931 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315438 5.195706 4.263963 1.438164 2.789794 24 C 5.539917 4.939365 3.765107 2.454999 2.421154 25 C 4.155708 3.758880 2.487238 3.722135 1.400448 26 C 3.861015 6.236302 5.758789 10.319591 6.777491 27 C 4.886735 7.252561 6.585411 10.596403 7.417765 28 C 6.136785 8.537776 7.935459 11.943682 8.799121 29 C 6.574809 8.974321 8.560611 12.967936 9.573784 30 C 5.854492 8.179334 7.946958 12.750314 9.092490 31 C 4.506590 6.813966 6.585664 11.490558 7.752116 32 H 6.802838 8.040579 7.145080 9.019037 7.253770 33 H 5.688097 7.593590 7.199292 11.311623 8.078186 34 H 2.489300 4.244946 3.229113 7.127233 3.829823 35 H 2.120824 4.259109 4.328724 9.803632 5.703628 36 H 3.488730 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734896 2.724665 4.588569 2.160819 38 H 6.861872 5.068421 4.649416 2.673559 3.405615 39 H 6.185297 5.879615 4.636445 2.673580 3.405811 40 H 3.776284 4.027402 2.685771 4.597581 2.150696 41 H 4.924928 7.180505 6.337256 9.863891 6.984227 42 H 7.639946 10.041065 9.638722 13.993017 10.647197 43 H 6.488296 8.720020 8.631035 13.624698 9.850642 44 H 3.342945 5.069636 4.941453 9.816934 6.063121 45 H 2.571660 3.923275 3.505835 8.053160 4.429557 46 H 2.756882 4.791211 4.174068 8.553780 5.068537 47 H 2.695086 4.494788 4.395830 9.426827 5.581174 48 H 3.437678 5.711773 5.399149 10.229222 6.520946 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038232 9.086632 9.048522 7.955401 6.740443 27 C 8.739082 9.657146 9.422642 8.215994 7.123620 28 C 10.120991 11.043033 10.790865 9.565871 8.493972 29 C 10.854796 11.875914 11.752478 10.585783 9.433748 30 C 10.305453 11.423960 11.461818 10.391272 9.153593 31 C 8.942497 10.082155 10.175683 9.154095 7.887119 32 H 8.053740 8.509304 8.218877 7.431346 6.914392 33 H 9.089968 10.064628 10.129459 9.234979 8.168351 34 H 5.155041 6.041602 5.872913 4.756755 3.573843 35 H 6.798213 8.069757 8.394612 7.545760 6.169693 36 H 2.924852 4.245393 5.261186 5.279994 4.283673 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326786 9.130182 8.762009 7.500288 6.509171 42 H 11.934095 12.945614 12.796058 11.609991 10.478183 43 H 11.013434 12.183996 12.307557 11.286138 10.016440 44 H 7.009684 8.170481 8.489906 7.733055 6.498186 45 H 5.364834 6.456193 6.741759 6.029344 4.846843 46 H 6.425345 7.410996 7.280261 6.125170 4.893784 47 H 6.780556 7.934195 8.075847 7.110647 5.798402 48 H 7.825648 8.926476 8.915859 7.805272 6.523455 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533413 5.463452 6.245025 7.015349 7.070327 33 H 3.044877 3.539223 3.907251 3.884207 3.429552 34 H 3.199744 3.616809 5.002701 5.884059 5.638977 35 H 2.742976 4.022192 4.969730 5.021717 4.065977 36 H 7.287350 8.326547 9.605318 10.008482 9.167019 37 H 8.326560 9.166205 10.530174 11.147890 10.474828 38 H 10.060556 10.676080 12.062201 12.863690 12.365125 39 H 8.192027 8.270392 9.572136 10.686474 10.632245 40 H 5.930979 6.198354 7.549172 8.540883 8.353805 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746510 3.990518 4.917611 4.969254 4.035045 45 H 3.457250 4.471189 5.688345 6.113790 5.417554 46 H 3.347472 3.694234 4.800343 5.516647 5.290018 47 H 4.007620 4.731007 5.656731 5.990204 5.435523 48 H 2.667860 3.178190 3.938748 4.281082 3.911027 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966591 4.925399 0.000000 35 H 2.796661 7.125233 4.720293 3.515146 0.000000 36 H 7.805744 8.861718 8.518000 5.285631 5.201920 37 H 9.093305 8.518631 9.254977 5.684049 6.805472 38 H 11.009712 9.277802 10.904893 7.065633 8.938856 39 H 9.467732 7.466812 9.520952 5.037353 8.088517 40 H 7.143619 6.520353 7.581487 2.783132 5.628320 41 H 3.371842 5.124893 4.128240 3.185745 4.516324 42 H 3.388286 7.773745 4.646222 6.937072 6.028476 43 H 2.134549 7.863585 3.942384 6.556769 4.534115 44 H 2.799706 5.165080 2.694312 3.631164 2.580026 45 H 4.099137 4.604477 3.798626 2.526120 3.094596 46 H 4.288513 7.319813 6.177239 2.624002 3.062932 47 H 4.442084 8.545879 6.759355 3.893918 2.514803 48 H 3.111734 7.776592 5.647140 3.725449 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294408 4.960136 4.302289 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257276 8.866586 10.172097 7.449964 5.536386 42 H 11.070694 12.230975 13.937732 11.671676 9.565991 43 H 9.655815 11.097105 13.091945 11.581365 9.260954 44 H 5.955646 7.009116 8.973070 8.261492 6.070519 45 H 4.828985 5.474607 7.277621 6.601132 4.538428 46 H 5.804417 6.860996 8.438216 6.353288 4.009143 47 H 5.388574 6.968883 8.867495 7.527392 5.132914 48 H 6.710739 8.105452 9.918190 8.070766 5.680610 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484839 5.966565 4.506735 0.000000 45 H 4.552398 7.169211 6.066717 1.778070 0.000000 46 H 3.522713 6.479657 6.126815 4.755433 4.377629 47 H 4.895982 6.910688 6.020176 4.915378 4.848561 48 H 3.518266 5.183632 4.622067 4.442290 4.752130 46 47 48 46 H 0.000000 47 H 1.776400 0.000000 48 H 1.776160 1.772816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358981 0.0722486 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8918679079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000092 0.000051 -0.000046 Rot= 1.000000 -0.000002 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 459. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 5 cycles NFock= 5 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 0.000000094 -0.000003035 -0.000001318 2 9 -0.000000871 -0.000001413 -0.000000303 3 9 0.000001266 0.000002819 0.000000738 4 8 0.000000603 0.000000744 0.000000066 5 7 -0.000002107 0.000001648 0.000001212 6 7 -0.000001693 0.000000698 0.000000815 7 7 -0.000002851 0.000002346 0.000001733 8 7 0.000000446 -0.000000633 -0.000000384 9 7 0.000001228 0.000001320 0.000000181 10 6 -0.000003026 0.000002494 0.000001912 11 6 -0.000002575 0.000000429 0.000000829 12 6 -0.000001450 -0.000000477 0.000000197 13 6 -0.000000358 0.000000152 -0.000000204 14 6 0.000000718 -0.000000977 -0.000000658 15 6 0.000001729 -0.000000846 -0.000000851 16 6 0.000000470 -0.000001705 -0.000000888 17 6 0.000000199 -0.000002778 -0.000001222 18 6 0.000000437 -0.000001564 -0.000000395 19 6 0.000001240 0.000000669 -0.000000067 20 6 0.000000669 -0.000000949 -0.000000538 21 6 0.000000235 -0.000001383 -0.000000849 22 6 0.000000536 -0.000000998 -0.000000547 23 6 0.000000861 0.000000263 -0.000000113 24 6 0.000001420 0.000000725 0.000000078 25 6 0.000000977 0.000000217 -0.000000219 26 6 0.000000057 0.000000474 0.000000176 27 6 0.000000566 0.000001473 0.000000431 28 6 0.000000158 0.000001940 0.000000982 29 6 0.000000274 0.000001111 0.000000275 30 6 -0.000000454 0.000000089 0.000000223 31 6 -0.000000570 -0.000000204 0.000000232 32 1 -0.000002788 0.000002941 0.000001991 33 1 -0.000002545 0.000000883 0.000001120 34 1 0.000000561 0.000000493 0.000000245 35 1 0.000000145 -0.000001575 -0.000000672 36 1 0.000000057 -0.000003267 -0.000001394 37 1 -0.000000305 -0.000002297 -0.000000869 38 1 0.000000042 -0.000001308 -0.000000556 39 1 0.000001820 0.000001611 0.000000158 40 1 0.000001543 0.000000606 -0.000000234 41 1 0.000000836 0.000002045 0.000000538 42 1 0.000000095 0.000001518 0.000000590 43 1 -0.000000819 -0.000000444 0.000000029 44 1 -0.000001922 -0.000000868 0.000000103 45 1 -0.000001418 -0.000000533 0.000000223 46 1 0.000002271 -0.000000194 -0.000000715 47 1 0.000002257 -0.000001630 -0.000001302 48 1 0.000001942 -0.000000633 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000474 RMS 0.000000103 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 40 DE= 2.68D-11 DEPred=-1.56D-10 R=-1.72D-01 Trust test=-1.72D-01 RLast= 3.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00253 0.00306 0.00427 0.00673 Eigenvalues --- 0.00777 0.01005 0.01328 0.01430 0.01648 Eigenvalues --- 0.01753 0.01826 0.01895 0.02089 0.02104 Eigenvalues --- 0.02151 0.02158 0.02191 0.02197 0.02204 Eigenvalues --- 0.02206 0.02214 0.02228 0.02235 0.02243 Eigenvalues --- 0.02262 0.02266 0.02277 0.02318 0.02416 Eigenvalues --- 0.02497 0.02585 0.03025 0.03796 0.04476 Eigenvalues --- 0.04798 0.04987 0.05172 0.05470 0.05566 Eigenvalues --- 0.05663 0.05948 0.06719 0.06975 0.07022 Eigenvalues --- 0.07960 0.08492 0.08727 0.09472 0.12757 Eigenvalues --- 0.14298 0.15595 0.15892 0.15966 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16010 Eigenvalues --- 0.16024 0.16047 0.16353 0.17214 0.17933 Eigenvalues --- 0.18983 0.19892 0.21700 0.21933 0.22021 Eigenvalues --- 0.22667 0.22969 0.23190 0.23632 0.24005 Eigenvalues --- 0.24640 0.24787 0.24807 0.24861 0.25034 Eigenvalues --- 0.25143 0.25361 0.25784 0.26002 0.27270 Eigenvalues --- 0.28765 0.29367 0.30330 0.30452 0.31055 Eigenvalues --- 0.33246 0.34002 0.34378 0.34550 0.34606 Eigenvalues --- 0.34666 0.34807 0.34960 0.35384 0.35463 Eigenvalues --- 0.35486 0.35498 0.35543 0.35581 0.35597 Eigenvalues --- 0.35713 0.35803 0.36089 0.36414 0.37339 Eigenvalues --- 0.39069 0.39503 0.40180 0.42186 0.42566 Eigenvalues --- 0.42958 0.43916 0.45782 0.45841 0.46542 Eigenvalues --- 0.46737 0.47010 0.47209 0.47614 0.47696 Eigenvalues --- 0.48054 0.49119 0.50021 0.50631 0.52364 Eigenvalues --- 0.53147 0.53607 0.54199 0.56162 0.60162 Eigenvalues --- 0.64751 0.68131 1.30323 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.94768137D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59182 0.40818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 -0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91251 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92735 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 0.00000 -0.00000 0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13707 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00001 2.15801 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10945 -0.00000 -0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-6.409296D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963030 7.947583 6.664990 2 9 0 -2.011440 10.803143 2.889703 3 9 0 2.350541 9.529345 -0.057309 4 8 0 1.107035 8.410701 4.442324 5 7 0 1.134117 11.170796 5.057466 6 7 0 2.182746 10.901561 5.860782 7 7 0 2.701551 12.555830 4.412604 8 7 0 -0.483072 7.355938 6.490680 9 7 0 3.712677 4.224826 12.039282 10 6 0 3.095431 11.756247 5.439151 11 6 0 1.462028 12.153135 4.199042 12 6 0 -0.086766 10.392978 5.137942 13 6 0 -0.044981 9.172828 4.182742 14 6 0 -1.330239 8.307980 4.366148 15 6 0 -1.303571 7.079392 3.447002 16 6 0 -1.463257 7.860873 5.798780 17 6 0 -2.194681 7.256022 8.035873 18 6 0 -0.875996 7.013161 7.769691 19 6 0 2.938064 4.698147 11.320436 20 6 0 0.107471 6.424416 8.696820 21 6 0 -0.142971 6.372005 10.074305 22 6 0 0.779619 5.803773 10.938393 23 6 0 1.975752 5.285660 10.427632 24 6 0 2.242366 5.340112 9.055287 25 6 0 1.310141 5.907434 8.199254 26 6 0 0.061132 9.664453 2.744143 27 6 0 1.175354 9.353123 1.965878 28 6 0 1.265926 9.842408 0.671866 29 6 0 0.286747 10.640922 0.103433 30 6 0 -0.829753 10.957553 0.870865 31 6 0 -0.920159 10.467479 2.162845 32 1 0 4.075886 11.809068 5.890718 33 1 0 0.774288 12.537271 3.458010 34 1 0 0.973670 7.975173 5.303826 35 1 0 -2.195487 8.928272 4.118784 36 1 0 -2.751190 7.051554 8.938442 37 1 0 -1.057040 6.792597 10.479372 38 1 0 0.584430 5.766332 12.004031 39 1 0 3.171329 4.937310 8.667812 40 1 0 1.505760 5.947099 7.133985 41 1 0 1.965651 8.736307 2.373700 42 1 0 0.400125 11.002520 -0.911413 43 1 0 -1.629016 11.578360 0.483630 44 1 0 -0.935064 11.038167 4.903730 45 1 0 -0.171281 10.052968 6.171622 46 1 0 -0.415653 6.478944 3.655605 47 1 0 -2.191446 6.465224 3.611231 48 1 0 -1.283103 7.386018 2.398827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828306 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660487 4.226026 4.800455 0.000000 5 N 5.455258 3.837824 5.507719 2.827943 0.000000 6 N 5.987633 5.140836 6.077412 3.061628 1.348120 7 N 7.641770 5.253896 5.409523 4.441336 2.188839 8 N 2.555507 5.214036 7.458500 2.799416 4.384353 9 N 9.343822 12.639406 13.278586 9.056749 10.180434 10 C 7.260410 5.786901 5.977041 4.017470 2.082112 11 C 6.583973 3.949914 5.078410 3.767097 1.345142 12 C 4.072435 2.987840 5.803185 2.416292 1.449838 13 C 4.022162 2.863012 4.882997 1.405475 2.479373 14 C 2.842634 2.978215 5.882757 2.440626 3.840142 15 C 3.723306 3.831186 5.624499 2.928151 5.027475 16 C 1.734115 4.173751 7.184889 2.957817 4.272176 17 C 1.716956 6.252897 9.556497 5.014799 5.939467 18 C 2.539531 6.282315 8.831968 4.117876 5.355619 19 C 8.188707 11.525877 12.374924 8.027712 9.185544 20 C 3.984514 7.575332 9.555455 4.800541 6.068527 21 C 4.696660 8.645501 10.901193 6.118661 7.058897 22 C 6.071682 9.877507 11.715509 7.007296 7.969687 23 C 6.755359 10.156806 11.317390 6.807677 8.011358 24 C 6.293534 9.271138 10.029993 5.656582 7.155953 25 C 4.977566 7.949352 9.075875 4.519084 6.132275 26 C 5.240823 2.369252 3.620467 2.355764 2.961728 27 C 6.417430 3.621003 2.346359 2.650587 3.586580 28 C 7.575748 4.072216 1.343909 4.036259 4.584265 29 C 7.801868 3.615422 2.349614 4.946992 5.053835 30 C 6.868964 2.344340 3.607707 4.795093 4.629243 31 C 5.549099 1.353472 4.062838 3.679113 3.618499 32 H 8.065785 6.861013 6.599467 4.739285 3.123412 33 H 6.731827 3.330232 4.887704 4.255370 2.134242 34 H 4.165469 4.768259 5.749173 0.974504 3.209119 35 H 2.834437 2.249368 6.202210 3.358453 4.122657 36 H 2.452821 7.156039 10.634408 6.078508 6.864819 37 H 4.417726 8.637039 11.407148 6.614184 7.305262 38 H 6.771092 10.732148 12.757560 8.027778 8.818455 39 H 7.120632 9.729113 9.893847 5.846410 7.486066 40 H 4.918533 7.346141 8.078419 3.670607 5.633566 41 H 6.582488 4.511687 2.585895 2.263283 3.717632 42 H 8.834327 4.505982 2.589182 5.989971 6.016193 43 H 7.291868 2.556638 4.508652 5.761189 5.359197 44 H 4.094678 2.295675 6.138700 3.359559 2.079119 45 H 3.531277 3.836658 6.740426 2.705846 2.048157 46 H 4.207424 4.672456 5.544592 2.582477 5.136193 47 H 3.481116 4.401199 6.593684 3.918619 5.940823 48 H 4.619270 3.528198 4.881580 3.307357 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480491 6.441980 0.000000 9 N 9.224605 11.339940 7.628575 0.000000 10 C 1.319566 1.359512 5.768373 10.033197 0.000000 11 C 2.201648 1.320678 5.661106 11.375099 2.088874 12 C 2.435537 3.602604 3.348219 10.005516 3.474997 13 C 3.281327 4.363597 2.969780 10.016384 4.256149 14 C 4.615372 5.856767 2.477441 10.048888 5.712130 15 C 5.708741 6.853084 3.164439 10.350777 6.722563 16 C 4.747943 6.427264 1.301709 8.885662 6.007071 17 C 6.097774 8.073979 2.308075 7.753213 7.414869 18 C 5.302782 7.402031 1.381215 6.860040 6.610637 19 C 8.298233 10.465050 6.488033 1.157928 9.188638 20 C 5.691634 7.916944 2.466481 5.385885 6.925947 21 C 6.609055 8.853579 3.731777 4.830894 7.807815 22 C 7.330644 9.584885 4.877065 3.508256 8.428321 23 C 7.241361 9.463758 5.082466 2.596092 8.246643 24 C 6.413901 8.592551 4.250738 3.508548 7.414240 25 C 5.583117 7.776626 2.869321 4.832098 6.709251 26 C 3.968013 4.256247 4.434178 11.372024 4.565703 27 C 4.310775 4.309649 5.216605 11.584944 4.639540 28 C 5.374683 4.839091 6.565069 12.913635 5.453153 29 C 6.067109 5.297840 7.223618 13.977403 6.132091 30 C 5.829028 5.250573 6.683872 13.809302 6.075707 31 C 4.846771 4.747568 5.348167 12.568926 5.340418 32 H 2.099629 2.152039 6.401126 9.770235 1.080738 33 H 3.229956 2.150799 6.133861 12.303215 3.150019 34 H 3.214936 4.976170 1.978427 8.181298 4.337823 35 H 5.108557 6.101351 3.321218 10.943633 6.142852 36 H 6.974114 8.972884 3.350902 7.706308 8.280227 37 H 6.979339 9.173197 4.068962 5.637106 8.202723 38 H 8.164845 10.402368 5.836390 3.487609 9.234818 39 H 6.665509 8.738955 4.893293 3.488195 7.545060 40 H 5.160043 7.246458 2.520738 5.647889 6.256654 41 H 4.110377 4.391746 4.985097 10.808749 4.448981 42 H 7.003611 6.004539 8.298710 14.987684 6.939917 43 H 6.625810 5.928414 7.431466 14.701743 6.849031 44 H 3.264254 3.971080 4.035036 10.905926 4.128826 45 H 2.521543 4.196621 2.733675 9.136838 3.756206 46 H 5.583370 6.871576 2.968385 9.613022 6.584730 47 H 6.623830 7.853605 3.464555 10.531386 7.699824 48 H 6.029618 6.830792 4.169438 11.308817 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754986 2.547373 1.559964 0.000000 15 C 5.827261 3.914045 2.551046 1.534591 0.000000 16 C 5.435068 2.956855 2.518792 1.506664 2.483360 17 C 7.216267 4.762542 4.810611 3.914175 4.677929 18 C 6.680960 4.355703 4.268601 3.669742 4.344290 19 C 10.414883 8.933305 8.936891 8.922524 9.254878 20 C 7.408310 5.334119 5.287146 4.936552 5.475457 21 C 8.397393 6.367029 6.524166 6.143344 6.765245 22 C 9.284338 7.446923 7.594032 7.342818 7.879584 23 C 9.285551 7.636720 7.628374 7.536948 7.918373 24 C 8.402935 6.804549 6.607826 6.599983 6.859419 25 C 7.418460 5.607413 5.350844 5.237073 5.548773 26 C 3.205118 2.506571 1.523981 2.531171 3.006486 27 C 3.592947 3.568787 2.536969 3.623757 3.675411 28 C 4.221242 4.698802 3.806976 4.768885 4.683797 29 C 4.521292 5.054431 4.348114 5.121327 5.137417 30 C 4.214076 4.367920 3.843128 4.414490 4.679863 31 C 3.558419 3.090517 2.553828 3.112257 3.643514 32 H 3.132476 4.460902 5.181553 6.618770 7.568364 33 H 1.081515 2.856847 3.537783 4.810472 5.840039 34 H 4.349070 2.645340 1.931026 2.509581 3.071815 35 H 4.876843 2.762382 2.165312 1.092980 2.159899 36 H 8.138750 5.719097 5.868565 4.950110 5.679110 37 H 8.632706 6.514219 6.807152 6.304168 7.042532 38 H 10.123206 8.306596 8.554119 8.274249 8.860668 39 H 8.657930 7.269077 6.957020 7.080243 7.202090 40 H 6.865180 5.127003 4.638962 4.612762 4.771612 41 H 3.906434 3.820734 2.739676 3.875075 3.819052 42 H 5.344933 6.099451 5.431050 6.173115 6.106496 43 H 4.867155 5.044432 4.688195 5.085135 5.397055 44 H 2.736017 1.091208 2.188963 2.810530 4.234354 45 H 3.312020 1.091441 2.178587 2.765484 4.189008 46 H 6.001454 4.198232 2.769888 2.164881 1.091995 47 H 6.785701 4.710391 3.502151 2.169638 1.092015 48 H 5.788085 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400448 26 C 3.861019 6.236316 5.758792 10.319580 6.777488 27 C 4.886739 7.252573 6.585417 10.596401 7.417768 28 C 6.136789 8.537787 7.935465 11.943681 8.799124 29 C 6.574813 8.974332 8.560615 12.967930 9.573785 30 C 5.854494 8.179346 7.946960 12.750300 9.092485 31 C 4.506592 6.813980 6.585665 11.490542 7.752110 32 H 6.802852 8.040642 7.145096 9.018962 7.253757 33 H 5.688102 7.593629 7.199293 11.311567 8.078166 34 H 2.489308 4.244963 3.229121 7.127225 3.829824 35 H 2.120823 4.259109 4.328722 9.803627 5.703624 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818108 2.734900 2.724664 4.588569 2.160818 38 H 6.861870 5.068423 4.649415 2.673559 3.405615 39 H 6.185301 5.879612 4.636445 2.673580 3.405811 40 H 3.776289 4.027399 2.685772 4.597581 2.150696 41 H 4.924934 7.180517 6.337264 9.863895 6.984234 42 H 7.639950 10.041076 9.638727 13.993013 10.647198 43 H 6.488298 8.720033 8.631035 13.624681 9.850635 44 H 3.342948 5.069672 4.941447 9.816878 6.063094 45 H 2.571671 3.923326 3.505834 8.053100 4.429528 46 H 2.756882 4.791194 4.174087 8.553846 5.068577 47 H 2.695082 4.494756 4.395843 9.426891 5.581209 48 H 3.437678 5.711757 5.399161 10.229272 6.520973 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038230 9.086628 9.048513 7.955390 6.740434 27 C 8.739087 9.657149 9.422642 8.215990 7.123617 28 C 10.120996 11.043037 10.790866 9.565869 8.493972 29 C 10.854796 11.875912 11.752474 10.585778 9.433746 30 C 10.305447 11.423951 11.461807 10.391261 9.153586 31 C 8.942490 10.082145 10.175669 9.154081 7.887108 32 H 8.053745 8.509287 8.218820 7.431263 6.914330 33 H 9.089952 10.064599 10.129413 9.234925 8.168309 34 H 5.155046 6.041604 5.872907 4.756741 3.573830 35 H 6.798203 8.069748 8.394607 7.545760 6.169694 36 H 2.924856 4.245395 5.261183 5.279989 4.283668 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326796 9.130192 8.762014 7.500288 6.509171 42 H 11.934096 12.945613 12.796056 11.609988 10.478182 43 H 11.013425 12.183984 12.307543 11.286126 10.016432 44 H 7.009660 8.170446 8.489857 7.733001 6.498142 45 H 5.364813 6.456158 6.741705 6.029280 4.846788 46 H 6.425379 7.411041 7.280322 6.125239 4.893846 47 H 6.780580 7.934233 8.075904 7.110717 5.798465 48 H 7.825669 8.926506 8.915904 7.805326 6.523502 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533403 5.463435 6.245001 7.015326 7.070311 33 H 3.044878 3.539224 3.907249 3.884202 3.429544 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742978 4.022198 4.969736 5.021722 4.065979 36 H 7.287368 8.326561 9.605330 10.008496 9.167036 37 H 8.326561 9.166213 10.530180 11.147891 10.474823 38 H 10.060552 10.676085 12.062206 12.863688 12.365115 39 H 8.192012 8.270384 9.572132 10.686467 10.632232 40 H 5.930968 6.198347 7.549168 8.540880 8.353798 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990515 4.917608 4.969253 4.035045 45 H 3.457249 4.471185 5.688341 6.113787 5.417554 46 H 3.347469 3.694237 4.800344 5.516643 5.290009 47 H 4.007620 4.731014 5.656737 5.990204 5.435516 48 H 2.667860 3.178201 3.938756 4.281082 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376312 0.000000 33 H 2.971976 4.165201 0.000000 34 H 4.434404 4.966582 4.925396 0.000000 35 H 2.796662 7.125226 4.720281 3.515150 0.000000 36 H 7.805762 8.861801 8.518052 5.285649 5.201921 37 H 9.093300 8.518665 9.254975 5.684060 6.805458 38 H 11.009701 9.277797 10.904868 7.065637 8.938844 39 H 9.467715 7.466695 9.520885 5.037332 8.088520 40 H 7.143609 6.520271 7.581438 2.783107 5.628327 41 H 3.371842 5.124877 4.128244 3.185749 4.516331 42 H 3.388286 7.773720 4.646215 6.937074 6.028482 43 H 2.134549 7.863569 3.942374 6.556769 4.534115 44 H 2.799706 5.165080 2.694309 3.631153 2.580012 45 H 4.099138 4.604478 3.798625 2.526106 3.094591 46 H 4.288504 7.319827 6.177242 2.624033 3.062932 47 H 4.442076 8.545887 6.759350 3.893942 2.514803 48 H 3.111723 7.776595 5.647135 3.725473 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294402 4.960135 4.302288 0.000000 40 H 4.753683 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866600 10.172109 7.449959 5.536380 42 H 11.070708 12.230976 13.937731 11.671671 9.565989 43 H 9.655832 11.097096 13.091931 11.581351 9.260947 44 H 5.955695 7.009103 8.973037 8.261431 6.070472 45 H 4.829048 5.474605 7.277592 6.601058 4.538366 46 H 5.804393 6.861016 8.438258 6.353368 4.009216 47 H 5.388531 6.968888 8.867526 7.527475 5.132989 48 H 6.710716 8.105459 9.918216 8.070830 5.680666 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484836 5.966564 4.506735 0.000000 45 H 4.552394 7.169208 6.066718 1.778070 0.000000 46 H 3.522723 6.479652 6.126804 4.755430 4.377636 47 H 4.895995 6.910689 6.020165 4.915370 4.848564 48 H 3.518283 5.183632 4.622053 4.442281 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722490 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920023946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000071 -0.000021 0.000015 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2401 625. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000084 -0.000002940 -0.000001174 2 9 -0.000001028 -0.000001259 -0.000000233 3 9 0.000000979 0.000002891 0.000000956 4 8 0.000000347 0.000000857 0.000000217 5 7 -0.000001841 0.000000361 0.000000759 6 7 -0.000002330 0.000001812 0.000001407 7 7 -0.000002805 0.000002183 0.000001604 8 7 0.000000629 -0.000000930 -0.000000544 9 7 0.000001322 0.000001228 0.000000160 10 6 -0.000002518 0.000001989 0.000001481 11 6 -0.000002580 0.000001486 0.000001460 12 6 -0.000001384 -0.000000178 0.000000260 13 6 -0.000000045 -0.000000193 0.000000085 14 6 0.000000467 -0.000001180 -0.000000665 15 6 0.000001884 -0.000000875 -0.000000942 16 6 0.000000673 -0.000001470 -0.000000645 17 6 0.000000223 -0.000002589 -0.000001136 18 6 0.000000439 -0.000001480 -0.000000856 19 6 0.000001140 0.000000753 0.000000060 20 6 0.000000628 -0.000000920 -0.000000652 21 6 0.000000173 -0.000001459 -0.000000581 22 6 0.000000274 -0.000000838 -0.000000406 23 6 0.000001004 0.000000199 -0.000000233 24 6 0.000001417 0.000000735 -0.000000144 25 6 0.000001189 0.000000212 -0.000000292 26 6 -0.000000097 0.000000344 0.000000197 27 6 0.000000468 0.000001493 0.000000494 28 6 0.000000625 0.000001858 0.000000470 29 6 0.000000005 0.000001181 0.000000562 30 6 -0.000000430 0.000000115 0.000000137 31 6 -0.000000410 -0.000000325 -0.000000091 32 1 -0.000002811 0.000002938 0.000001998 33 1 -0.000002617 0.000000815 0.000001047 34 1 0.000000481 0.000000573 0.000000068 35 1 0.000000125 -0.000001751 -0.000000748 36 1 -0.000000010 -0.000003287 -0.000001376 37 1 -0.000000273 -0.000002298 -0.000000862 38 1 0.000000038 -0.000001296 -0.000000549 39 1 0.000001838 0.000001572 0.000000127 40 1 0.000001529 0.000000560 -0.000000164 41 1 0.000000885 0.000001998 0.000000606 42 1 0.000000126 0.000001501 0.000000590 43 1 -0.000000790 -0.000000470 0.000000041 44 1 -0.000001820 -0.000000902 0.000000167 45 1 -0.000001502 -0.000000594 0.000000144 46 1 0.000002255 -0.000000193 -0.000000708 47 1 0.000002281 -0.000001630 -0.000001305 48 1 0.000001931 -0.000000599 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000046 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -4.37D-11 DEPred=-6.41D-11 R= 6.81D-01 Trust test= 6.81D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00137 0.00266 0.00339 0.00396 0.00674 Eigenvalues --- 0.00767 0.01013 0.01284 0.01439 0.01649 Eigenvalues --- 0.01755 0.01824 0.01890 0.02088 0.02102 Eigenvalues --- 0.02150 0.02158 0.02193 0.02197 0.02203 Eigenvalues --- 0.02208 0.02216 0.02223 0.02234 0.02242 Eigenvalues --- 0.02263 0.02267 0.02281 0.02320 0.02427 Eigenvalues --- 0.02496 0.02564 0.03054 0.03769 0.04488 Eigenvalues --- 0.04823 0.05057 0.05158 0.05463 0.05573 Eigenvalues --- 0.05666 0.05934 0.06717 0.06939 0.07450 Eigenvalues --- 0.08018 0.08517 0.08778 0.09459 0.12887 Eigenvalues --- 0.14417 0.15560 0.15901 0.15968 0.15989 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16011 Eigenvalues --- 0.16027 0.16040 0.16345 0.17417 0.17917 Eigenvalues --- 0.18879 0.19839 0.21679 0.22019 0.22268 Eigenvalues --- 0.22875 0.22980 0.23095 0.23636 0.24050 Eigenvalues --- 0.24647 0.24744 0.24835 0.24924 0.25053 Eigenvalues --- 0.25181 0.25377 0.25900 0.25981 0.27185 Eigenvalues --- 0.28753 0.29366 0.30203 0.30495 0.31191 Eigenvalues --- 0.33266 0.33954 0.34336 0.34550 0.34599 Eigenvalues --- 0.34672 0.34822 0.34991 0.35402 0.35466 Eigenvalues --- 0.35492 0.35503 0.35547 0.35558 0.35599 Eigenvalues --- 0.35729 0.35806 0.36097 0.36368 0.37734 Eigenvalues --- 0.38969 0.39431 0.40166 0.42259 0.42575 Eigenvalues --- 0.43007 0.43859 0.45812 0.45849 0.46453 Eigenvalues --- 0.46839 0.47010 0.47156 0.47619 0.47705 Eigenvalues --- 0.48053 0.49184 0.50073 0.50368 0.52457 Eigenvalues --- 0.53165 0.53630 0.54190 0.56216 0.60171 Eigenvalues --- 0.64777 0.68242 1.30423 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-4.07809978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.89819 0.10181 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 -0.00000 0.00000 0.00000 2.49572 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.632116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947591 6.664993 2 9 0 -2.011440 10.803145 2.889701 3 9 0 2.350535 9.529337 -0.057314 4 8 0 1.107032 8.410701 4.442323 5 7 0 1.134120 11.170794 5.057466 6 7 0 2.182741 10.901560 5.860793 7 7 0 2.701565 12.555819 4.412610 8 7 0 -0.483072 7.355941 6.490681 9 7 0 3.712680 4.224825 12.039279 10 6 0 3.095433 11.756240 5.439164 11 6 0 1.462041 12.153130 4.199042 12 6 0 -0.086766 10.392981 5.137938 13 6 0 -0.044983 9.172829 4.182739 14 6 0 -1.330241 8.307982 4.366148 15 6 0 -1.303575 7.079393 3.447004 16 6 0 -1.463256 7.860878 5.798782 17 6 0 -2.194679 7.256031 8.035877 18 6 0 -0.875995 7.013166 7.769693 19 6 0 2.938067 4.698147 11.320434 20 6 0 0.107473 6.424419 8.696820 21 6 0 -0.142979 6.371985 10.074303 22 6 0 0.779611 5.803752 10.938390 23 6 0 1.975755 5.285661 10.427631 24 6 0 2.242378 5.340137 9.055288 25 6 0 1.310152 5.907459 8.199257 26 6 0 0.061129 9.664451 2.744140 27 6 0 1.175350 9.353119 1.965874 28 6 0 1.265922 9.842402 0.671861 29 6 0 0.286742 10.640916 0.103429 30 6 0 -0.829756 10.957549 0.870861 31 6 0 -0.920162 10.467477 2.162842 32 1 0 4.075885 11.809059 5.890738 33 1 0 0.774308 12.537264 3.458003 34 1 0 0.973667 7.975176 5.303826 35 1 0 -2.195489 8.928275 4.118785 36 1 0 -2.751188 7.051565 8.938446 37 1 0 -1.057057 6.792558 10.479369 38 1 0 0.584413 5.766292 12.004026 39 1 0 3.171349 4.937351 8.667815 40 1 0 1.505779 5.947142 7.133990 41 1 0 1.965647 8.736303 2.373696 42 1 0 0.400119 11.002513 -0.911418 43 1 0 -1.629018 11.578357 0.483626 44 1 0 -0.935061 11.038174 4.903720 45 1 0 -0.171288 10.052973 6.171618 46 1 0 -0.415657 6.478945 3.655607 47 1 0 -2.191450 6.465225 3.611236 48 1 0 -1.283109 7.386018 2.398829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828306 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660485 4.226025 4.800456 0.000000 5 N 5.455255 3.837828 5.507724 2.827941 0.000000 6 N 5.987622 5.140840 6.077429 3.061631 1.348120 7 N 7.641767 5.253906 5.409531 4.441331 2.188839 8 N 2.555507 5.214037 7.458500 2.799414 4.384349 9 N 9.343823 12.639408 13.278586 9.056750 10.180431 10 C 7.260401 5.786908 5.977059 4.017470 2.082112 11 C 6.583973 3.949924 5.078413 3.767093 1.345142 12 C 4.072433 2.987837 5.803185 2.416292 1.449839 13 C 4.022161 2.863011 4.882997 1.405475 2.479374 14 C 2.842633 2.978215 5.882758 2.440625 3.840142 15 C 3.723306 3.831186 5.624499 2.928150 5.027475 16 C 1.734116 4.173751 7.184888 2.957815 4.272173 17 C 1.716956 6.252897 9.556497 5.014797 5.939462 18 C 2.539531 6.282316 8.831968 4.117875 5.355615 19 C 8.188708 11.525879 12.374924 8.027713 9.185541 20 C 3.984514 7.575333 9.555455 4.800540 6.068524 21 C 4.696659 8.645510 10.901200 6.118668 7.058910 22 C 6.071682 9.877515 11.715515 7.007302 7.969698 23 C 6.755360 10.156807 11.317390 6.807677 8.011355 24 C 6.293535 9.271132 10.029986 5.656574 7.155933 25 C 4.977567 7.949346 9.075867 4.519074 6.132253 26 C 5.240822 2.369252 3.620467 2.355764 2.961732 27 C 6.417430 3.621003 2.346359 2.650588 3.586584 28 C 7.575748 4.072216 1.343909 4.036260 4.584270 29 C 7.801867 3.615422 2.349614 4.946992 5.053841 30 C 6.868964 2.344341 3.607707 4.795094 4.629249 31 C 5.549098 1.353472 4.062838 3.679113 3.618505 32 H 8.065773 6.861021 6.599491 4.739286 3.123412 33 H 6.731832 3.330244 4.887695 4.255363 2.134242 34 H 4.165466 4.768257 5.749175 0.974504 3.209115 35 H 2.834437 2.249369 6.202211 3.358453 4.122659 36 H 2.452820 7.156039 10.634407 6.078506 6.864814 37 H 4.417725 8.637055 11.407162 6.614197 7.305289 38 H 6.771091 10.732160 12.757571 8.027788 8.818476 39 H 7.120633 9.729102 9.893833 5.846396 7.486036 40 H 4.918536 7.346128 8.078403 3.670586 5.633527 41 H 6.582487 4.511687 2.585894 2.263284 3.717635 42 H 8.834326 4.505982 2.589182 5.989972 6.016200 43 H 7.291868 2.556638 4.508652 5.761189 5.359203 44 H 4.094684 2.295670 6.138695 3.359559 2.079119 45 H 3.531270 3.836651 6.740428 2.705849 2.048157 46 H 4.207425 4.672456 5.544591 2.582477 5.136192 47 H 3.481117 4.401200 6.593684 3.918618 5.940823 48 H 4.619270 3.528198 4.881580 3.307357 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480484 6.441973 0.000000 9 N 9.224597 11.339925 7.628576 0.000000 10 C 1.319566 1.359512 5.768363 10.033181 0.000000 11 C 2.201648 1.320678 5.661104 11.375092 2.088874 12 C 2.435537 3.602604 3.348221 10.005522 3.474997 13 C 3.281331 4.363598 2.969781 10.016387 4.256152 14 C 4.615371 5.856768 2.477442 10.048889 5.712130 15 C 5.708742 6.853085 3.164439 10.350777 6.722564 16 C 4.747936 6.427261 1.301709 8.885663 6.007064 17 C 6.097761 8.073972 2.308075 7.753215 7.414856 18 C 5.302771 7.402023 1.381215 6.860040 6.610625 19 C 8.298225 10.465037 6.488034 1.157928 9.188623 20 C 5.691624 7.916934 2.466481 5.385886 6.925933 21 C 6.609062 8.853587 3.731780 4.830894 7.807819 22 C 7.330649 9.584891 4.877066 3.508256 8.428324 23 C 7.241351 9.463745 5.082466 2.596092 8.246628 24 C 6.413874 8.592519 4.250736 3.508548 7.414205 25 C 5.583088 7.776594 2.869318 4.832098 6.709216 26 C 3.968023 4.256254 4.434178 11.372025 4.565713 27 C 4.310789 4.309656 5.216605 11.584945 4.639553 28 C 5.374699 4.839101 6.565069 12.913636 5.453170 29 C 6.067124 5.297855 7.223619 13.977403 6.132109 30 C 5.829040 5.250588 6.683872 13.809304 6.075723 31 C 4.846780 4.747581 5.348167 12.568928 5.340430 32 H 2.099629 2.152039 6.401115 9.770214 1.080738 33 H 3.229956 2.150800 6.133861 12.303210 3.150019 34 H 3.214934 4.976162 1.978425 8.181299 4.337817 35 H 5.108557 6.101356 3.321219 10.943634 6.142853 36 H 6.974100 8.972876 3.350902 7.706310 8.280212 37 H 6.979358 9.173221 4.068967 5.637106 8.202743 38 H 8.164860 10.402385 5.836393 3.487609 9.234831 39 H 6.665471 8.738908 4.893289 3.488196 7.545011 40 H 5.159997 7.246408 2.520732 5.647889 6.256601 41 H 4.110391 4.391748 4.985097 10.808749 4.448992 42 H 7.003627 6.004555 8.298710 14.987685 6.939936 43 H 6.625820 5.928431 7.431467 14.701745 6.849047 44 H 3.264252 3.971080 4.035043 10.905935 4.128825 45 H 2.521540 4.196621 2.733678 9.136847 3.756204 46 H 5.583372 6.871573 2.968386 9.613022 6.584730 47 H 6.623830 7.853606 3.464554 10.531385 7.699824 48 H 6.029623 6.830796 4.169439 11.308817 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559964 0.000000 15 C 5.827263 3.914045 2.551046 1.534591 0.000000 16 C 5.435067 2.956854 2.518791 1.506664 2.483360 17 C 7.216265 4.762542 4.810611 3.914174 4.677929 18 C 6.680957 4.355706 4.268602 3.669742 4.344289 19 C 10.414877 8.933310 8.936893 8.922525 9.254878 20 C 7.408306 5.334122 5.287147 4.936552 5.475456 21 C 8.397406 6.367046 6.524175 6.143347 6.765242 22 C 9.284349 7.446938 7.594041 7.342820 7.879581 23 C 9.285545 7.636725 7.628376 7.536949 7.918373 24 C 8.402912 6.804542 6.607820 6.599981 6.859421 25 C 7.418436 5.607403 5.350836 5.237071 5.548775 26 C 3.205124 2.506570 1.523981 2.531171 3.006485 27 C 3.592950 3.568787 2.536969 3.623757 3.675411 28 C 4.221247 4.698802 3.806976 4.768885 4.683796 29 C 4.521301 5.054430 4.348114 5.121327 5.137416 30 C 4.214088 4.367919 3.843128 4.414490 4.679862 31 C 3.558430 3.090516 2.553827 3.112257 3.643513 32 H 3.132475 4.460902 5.181556 6.618769 7.568366 33 H 1.081515 2.856847 3.537782 4.810476 5.840040 34 H 4.349064 2.645340 1.931025 2.509580 3.071815 35 H 4.876849 2.762381 2.165311 1.092980 2.159899 36 H 8.138747 5.719097 5.868564 4.950109 5.679110 37 H 8.632734 6.514246 6.807168 6.304174 7.042528 38 H 10.123226 8.306618 8.554131 8.274253 8.860664 39 H 8.657894 7.269061 6.957008 7.080240 7.202094 40 H 6.865138 5.126979 4.638944 4.612757 4.771617 41 H 3.906433 3.820735 2.739677 3.875075 3.819051 42 H 5.344942 6.099450 5.431050 6.173115 6.106496 43 H 4.867168 5.044430 4.688195 5.085135 5.397055 44 H 2.736018 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178587 2.765481 4.189006 46 H 6.001454 4.198232 2.769888 2.164881 1.091994 47 H 6.785703 4.710391 3.502150 2.169638 1.092015 48 H 5.788088 4.239785 2.812114 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454999 2.421154 25 C 4.155709 3.758880 2.487238 3.722135 1.400448 26 C 3.861018 6.236315 5.758793 10.319582 6.777488 27 C 4.886738 7.252573 6.585417 10.596402 7.417768 28 C 6.136788 8.537787 7.935465 11.943682 8.799124 29 C 6.574812 8.974332 8.560616 12.967932 9.573785 30 C 5.854494 8.179346 7.946960 12.750302 9.092486 31 C 4.506592 6.813980 6.585666 11.490544 7.752111 32 H 6.802843 8.040625 7.145080 9.018941 7.253739 33 H 5.688104 7.593631 7.199294 11.311563 8.078165 34 H 2.489305 4.244960 3.229119 7.127226 3.829823 35 H 2.120823 4.259109 4.328722 9.803628 5.703624 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734894 2.724664 4.588569 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879615 4.636445 2.673580 3.405811 40 H 3.776286 4.027404 2.685773 4.597581 2.150696 41 H 4.924933 7.180516 6.337264 9.863896 6.984234 42 H 7.639950 10.041076 9.638727 13.993014 10.647199 43 H 6.488299 8.720033 8.631036 13.624683 9.850637 44 H 3.342953 5.069680 4.941455 9.816888 6.063103 45 H 2.571667 3.923323 3.505836 8.053109 4.429533 46 H 2.756883 4.791194 4.174088 8.553846 5.068576 47 H 2.695083 4.494756 4.395842 9.426890 5.581208 48 H 3.437678 5.711757 5.399161 10.229273 6.520973 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086635 9.048514 7.955384 6.740426 27 C 8.739095 9.657156 9.422642 8.215983 7.123609 28 C 10.121004 11.043044 10.790866 9.565862 8.493964 29 C 10.854804 11.875920 11.752475 10.585772 9.433738 30 C 10.305456 11.423959 11.461808 10.391255 9.153579 31 C 8.942499 10.082153 10.175671 9.154075 7.887101 32 H 8.053745 8.509284 8.218799 7.431223 6.914290 33 H 9.089968 10.064612 10.129409 9.234905 8.168288 34 H 5.155053 6.041610 5.872907 4.756735 3.573820 35 H 6.798206 8.069751 8.394608 7.545758 6.169692 36 H 2.924851 4.245392 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326804 9.130199 8.762015 7.500280 6.509162 42 H 11.934104 12.945621 12.796056 11.609981 10.478174 43 H 11.013434 12.183992 12.307544 11.286120 10.016425 44 H 7.009682 8.170466 8.489867 7.732998 6.498136 45 H 5.364833 6.456176 6.741714 6.029276 4.846780 46 H 6.425376 7.411038 7.280321 6.125242 4.893850 47 H 6.780573 7.934226 8.075903 7.110722 5.798471 48 H 7.825667 8.926505 8.915904 7.805327 6.523504 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533415 5.463451 6.245023 7.015348 7.070329 33 H 3.044878 3.539218 3.907243 3.884202 3.429551 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022198 4.969736 5.021723 4.065980 36 H 7.287367 8.326560 9.605330 10.008496 9.167035 37 H 8.326576 9.166227 10.530194 11.147906 10.474839 38 H 10.060564 10.676096 12.062217 12.863700 12.365128 39 H 8.191999 8.270370 9.572118 10.686455 10.632221 40 H 5.930951 6.198330 7.549152 8.540864 8.353783 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457248 4.471187 5.688342 6.113786 5.417551 46 H 3.347468 3.694236 4.800343 5.516642 5.290008 47 H 4.007619 4.731014 5.656736 5.990204 5.435516 48 H 2.667859 3.178200 3.938756 4.281081 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966576 4.925389 0.000000 35 H 2.796662 7.125227 4.720289 3.515149 0.000000 36 H 7.805762 8.861782 8.518055 5.285647 5.201920 37 H 9.093316 8.518680 9.255006 5.684072 6.805464 38 H 11.009713 9.277806 10.904890 7.065646 8.938848 39 H 9.467704 7.466639 9.520852 5.037321 8.088516 40 H 7.143594 6.520214 7.581401 2.783085 5.628321 41 H 3.371842 5.124892 4.128234 3.185750 4.516331 42 H 3.388286 7.773744 4.646215 6.937074 6.028482 43 H 2.134549 7.863587 3.942384 6.556769 4.534116 44 H 2.799701 5.165079 2.694310 3.631155 2.580015 45 H 4.099135 4.604476 3.798626 2.526109 3.094586 46 H 4.288504 7.319827 6.177240 2.624034 3.062932 47 H 4.442076 8.545886 6.759353 3.893941 2.514803 48 H 3.111722 7.776601 5.647136 3.725473 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753691 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866613 10.172120 7.449945 5.536362 42 H 11.070707 12.230990 13.937743 11.671658 9.565974 43 H 9.655832 11.097112 13.091944 11.581340 9.260933 44 H 5.955702 7.009137 8.973064 8.261419 6.070454 45 H 4.829045 5.474634 7.277617 6.601046 4.538344 46 H 5.804393 6.861011 8.438253 6.353373 4.009225 47 H 5.388531 6.968877 8.867517 7.527483 5.133003 48 H 6.710716 8.105456 9.918213 8.070833 5.680670 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966557 4.506729 0.000000 45 H 4.552397 7.169207 6.066714 1.778070 0.000000 46 H 3.522722 6.479651 6.126803 4.755432 4.377637 47 H 4.895994 6.910689 6.020165 4.915372 4.848561 48 H 3.518283 5.183631 4.622052 4.442281 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358976 0.0722490 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919582494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000019 -0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3099 744. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2415 2074. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000030 -0.000002923 -0.000001204 2 9 -0.000001086 -0.000001311 -0.000000334 3 9 0.000000962 0.000002893 0.000000957 4 8 0.000000466 0.000001015 0.000000172 5 7 -0.000002294 0.000000875 0.000001115 6 7 -0.000001995 0.000001327 0.000001079 7 7 -0.000003108 0.000002428 0.000002008 8 7 0.000000716 -0.000000808 -0.000000529 9 7 0.000001348 0.000001219 0.000000231 10 6 -0.000002479 0.000002094 0.000001463 11 6 -0.000002347 0.000000879 0.000000838 12 6 -0.000001198 -0.000000036 0.000000321 13 6 -0.000000070 -0.000000232 0.000000125 14 6 0.000000536 -0.000000952 -0.000000584 15 6 0.000001715 -0.000000951 -0.000000921 16 6 0.000000280 -0.000001621 -0.000000744 17 6 0.000000147 -0.000002690 -0.000001172 18 6 0.000000404 -0.000001467 -0.000000788 19 6 0.000000858 0.000000941 -0.000000306 20 6 0.000000532 -0.000000883 -0.000000519 21 6 0.000000194 -0.000001435 -0.000000513 22 6 0.000000449 -0.000000870 -0.000000490 23 6 0.000001104 0.000000117 -0.000000051 24 6 0.000001310 0.000000710 -0.000000058 25 6 0.000001432 0.000000044 -0.000000290 26 6 0.000000117 0.000000430 0.000000136 27 6 0.000000443 0.000001441 0.000000542 28 6 0.000000642 0.000001851 0.000000444 29 6 0.000000032 0.000001174 0.000000538 30 6 -0.000000462 0.000000104 0.000000206 31 6 -0.000000435 -0.000000177 -0.000000143 32 1 -0.000002804 0.000002911 0.000002017 33 1 -0.000002600 0.000000859 0.000001101 34 1 0.000000511 0.000000510 0.000000103 35 1 0.000000131 -0.000001794 -0.000000725 36 1 0.000000023 -0.000003317 -0.000001366 37 1 -0.000000259 -0.000002236 -0.000000844 38 1 0.000000027 -0.000001236 -0.000000548 39 1 0.000001819 0.000001551 0.000000106 40 1 0.000001522 0.000000532 -0.000000207 41 1 0.000000861 0.000001997 0.000000625 42 1 0.000000142 0.000001503 0.000000579 43 1 -0.000000814 -0.000000456 0.000000053 44 1 -0.000001848 -0.000000977 0.000000226 45 1 -0.000001531 -0.000000594 0.000000193 46 1 0.000002299 -0.000000204 -0.000000701 47 1 0.000002335 -0.000001612 -0.000001321 48 1 0.000001944 -0.000000623 -0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000073 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= 1.41D-11 DEPred=-7.63D-12 R=-1.85D+00 Trust test=-1.85D+00 RLast= 5.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00153 0.00261 0.00365 0.00412 0.00650 Eigenvalues --- 0.00738 0.01010 0.01335 0.01380 0.01650 Eigenvalues --- 0.01778 0.01832 0.01897 0.02079 0.02102 Eigenvalues --- 0.02150 0.02159 0.02194 0.02200 0.02201 Eigenvalues --- 0.02204 0.02213 0.02223 0.02234 0.02245 Eigenvalues --- 0.02261 0.02267 0.02276 0.02312 0.02390 Eigenvalues --- 0.02496 0.02661 0.03049 0.03666 0.04468 Eigenvalues --- 0.04781 0.04998 0.05132 0.05472 0.05569 Eigenvalues --- 0.05666 0.05932 0.06714 0.06933 0.07609 Eigenvalues --- 0.08025 0.08490 0.08769 0.09466 0.12891 Eigenvalues --- 0.14111 0.15522 0.15913 0.15967 0.15989 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16028 0.16045 0.16364 0.17470 0.17935 Eigenvalues --- 0.18979 0.19841 0.21668 0.22016 0.22166 Eigenvalues --- 0.22796 0.22956 0.23127 0.23617 0.24060 Eigenvalues --- 0.24642 0.24717 0.24800 0.24947 0.25047 Eigenvalues --- 0.25140 0.25334 0.25765 0.25987 0.27226 Eigenvalues --- 0.28881 0.29363 0.30242 0.30455 0.31148 Eigenvalues --- 0.33219 0.34004 0.34193 0.34554 0.34576 Eigenvalues --- 0.34672 0.34823 0.34985 0.35397 0.35475 Eigenvalues --- 0.35488 0.35500 0.35546 0.35569 0.35595 Eigenvalues --- 0.35738 0.35808 0.36100 0.36383 0.37569 Eigenvalues --- 0.39050 0.39466 0.40177 0.42250 0.42571 Eigenvalues --- 0.43029 0.43917 0.45825 0.45864 0.46392 Eigenvalues --- 0.46827 0.46997 0.47116 0.47638 0.47736 Eigenvalues --- 0.48054 0.49188 0.50273 0.50391 0.52349 Eigenvalues --- 0.53182 0.53618 0.54189 0.56156 0.60135 Eigenvalues --- 0.64728 0.68011 1.30338 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.36299093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52891442D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 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0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.994766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963031 7.947569 6.664981 2 9 0 -2.011441 10.803142 2.889705 3 9 0 2.350544 9.529359 -0.057306 4 8 0 1.107034 8.410696 4.442320 5 7 0 1.134115 11.170791 5.057471 6 7 0 2.182747 10.901551 5.860781 7 7 0 2.701543 12.555835 4.412617 8 7 0 -0.483071 7.355932 6.490675 9 7 0 3.712679 4.224841 12.039288 10 6 0 3.095429 11.756243 5.439154 11 6 0 1.462020 12.153140 4.199055 12 6 0 -0.086767 10.392971 5.137945 13 6 0 -0.044981 9.172824 4.182740 14 6 0 -1.330238 8.307974 4.366142 15 6 0 -1.303568 7.079388 3.446993 16 6 0 -1.463256 7.860864 5.798774 17 6 0 -2.194682 7.256012 8.035866 18 6 0 -0.875996 7.013155 7.769686 19 6 0 2.938065 4.698158 11.320440 20 6 0 0.107472 6.424414 8.696817 21 6 0 -0.142955 6.372041 10.074307 22 6 0 0.779635 5.803813 10.938397 23 6 0 1.975753 5.285667 10.427633 24 6 0 2.242352 5.340082 9.055284 25 6 0 1.310126 5.907401 8.199249 26 6 0 0.061132 9.664454 2.744144 27 6 0 1.175355 9.353128 1.965878 28 6 0 1.265929 9.842418 0.671868 29 6 0 0.286748 10.640932 0.103437 30 6 0 -0.829752 10.957559 0.870869 31 6 0 -0.920159 10.467481 2.162848 32 1 0 4.075885 11.809061 5.890718 33 1 0 0.774275 12.537280 3.458030 34 1 0 0.973672 7.975169 5.303823 35 1 0 -2.195487 8.928265 4.118779 36 1 0 -2.751191 7.051540 8.938434 37 1 0 -1.057012 6.792659 10.479374 38 1 0 0.584458 5.766401 12.004038 39 1 0 3.171303 4.937254 8.667807 40 1 0 1.505733 5.947038 7.133977 41 1 0 1.965653 8.736312 2.373699 42 1 0 0.400127 11.002535 -0.911408 43 1 0 -1.629015 11.578367 0.483635 44 1 0 -0.935066 11.038160 4.903735 45 1 0 -0.171282 10.052957 6.171624 46 1 0 -0.415650 6.478940 3.655597 47 1 0 -2.191443 6.465219 3.611219 48 1 0 -1.283098 7.386018 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828305 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660488 4.226026 4.800454 0.000000 5 N 5.455259 3.837824 5.507717 2.827944 0.000000 6 N 5.987636 5.140835 6.077403 3.061625 1.348120 7 N 7.641771 5.253895 5.409526 4.441342 2.188839 8 N 2.555507 5.214034 7.458500 2.799415 4.384348 9 N 9.343821 12.639401 13.278589 9.056749 10.180422 10 C 7.260412 5.786899 5.977034 4.017470 2.082111 11 C 6.583972 3.949914 5.078417 3.767104 1.345142 12 C 4.072435 2.987841 5.803184 2.416292 1.449839 13 C 4.022162 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882758 2.440626 3.840142 15 C 3.723306 3.831187 5.624500 2.928149 5.027475 16 C 1.734116 4.173750 7.184889 2.957817 4.272175 17 C 1.716956 6.252894 9.556497 5.014799 5.939463 18 C 2.539531 6.282312 8.831968 4.117875 5.355613 19 C 8.188706 11.525872 12.374926 8.027712 9.185532 20 C 3.984513 7.575328 9.555456 4.800541 6.068519 21 C 4.696661 8.645484 10.901183 6.118649 7.058864 22 C 6.071683 9.877492 11.715500 7.007286 7.969655 23 C 6.755358 10.156801 11.317392 6.807677 8.011347 24 C 6.293532 9.271145 10.030007 5.656594 7.155967 25 C 4.977564 7.949362 9.075889 4.519099 6.132294 26 C 5.240822 2.369252 3.620467 2.355763 2.961726 27 C 6.417430 3.621003 2.346359 2.650587 3.586578 28 C 7.575748 4.072216 1.343909 4.036258 4.584262 29 C 7.801867 3.615422 2.349614 4.946991 5.053833 30 C 6.868963 2.344340 3.607707 4.795093 4.629241 31 C 5.549098 1.353472 4.062838 3.679113 3.618498 32 H 8.065788 6.861012 6.599457 4.739284 3.123412 33 H 6.731823 3.330232 4.887719 4.255379 2.134242 34 H 4.165470 4.768259 5.749173 0.974504 3.209117 35 H 2.834437 2.249368 6.202210 3.358453 4.122659 36 H 2.452821 7.156037 10.634408 6.078507 6.864817 37 H 4.417728 8.637012 11.407129 6.614164 7.305211 38 H 6.771094 10.732126 12.757545 8.027763 8.818410 39 H 7.120630 9.729128 9.893871 5.846431 7.486097 40 H 4.918530 7.346162 8.078446 3.670639 5.633611 41 H 6.582488 4.511688 2.585894 2.263282 3.717630 42 H 8.834326 4.505982 2.589182 5.989970 6.016191 43 H 7.291868 2.556638 4.508652 5.761188 5.359195 44 H 4.094677 2.295677 6.138700 3.359560 2.079118 45 H 3.531278 3.836659 6.740425 2.705846 2.048158 46 H 4.207424 4.672457 5.544595 2.582476 5.136193 47 H 3.481117 4.401199 6.593685 3.918618 5.940823 48 H 4.619270 3.528199 4.881580 3.307354 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480487 6.441978 0.000000 9 N 9.224592 11.339929 7.628575 0.000000 10 C 1.319566 1.359512 5.768370 10.033184 0.000000 11 C 2.201648 1.320678 5.661104 11.375089 2.088874 12 C 2.435537 3.602604 3.348214 10.005506 3.474997 13 C 3.281325 4.363600 2.969778 10.016381 4.256149 14 C 4.615372 5.856769 2.477442 10.048889 5.712131 15 C 5.708738 6.853088 3.164442 10.350783 6.722562 16 C 4.747943 6.427265 1.301709 8.885662 6.007072 17 C 6.097773 8.073976 2.308075 7.753212 7.414868 18 C 5.302777 7.402027 1.381215 6.860039 6.610633 19 C 8.298221 10.465040 6.488033 1.157928 9.188626 20 C 5.691627 7.916938 2.466481 5.385885 6.925940 21 C 6.609021 8.853543 3.731774 4.830893 7.807779 22 C 7.330610 9.584850 4.877062 3.508256 8.428286 23 C 7.241349 9.463749 5.082465 2.596092 8.246633 24 C 6.413917 8.592573 4.250741 3.508548 7.414260 25 C 5.583139 7.776652 2.869325 4.832097 6.709276 26 C 3.968008 4.256249 4.434177 11.372022 4.565700 27 C 4.310768 4.309653 5.216604 11.584944 4.639535 28 C 5.374676 4.839093 6.565069 12.913636 5.453146 29 C 6.067103 5.297840 7.223618 13.977402 6.132085 30 C 5.829023 5.250572 6.683871 13.809300 6.075703 31 C 4.846767 4.747569 5.348165 12.568923 5.340415 32 H 2.099629 2.152039 6.401124 9.770222 1.080738 33 H 3.229956 2.150800 6.133859 12.303205 3.150020 34 H 3.214931 4.976173 1.978427 8.181297 4.337821 35 H 5.108558 6.101353 3.321218 10.943633 6.142853 36 H 6.974115 8.972881 3.350902 7.706305 8.280227 37 H 6.979286 9.173139 4.068956 5.637107 8.202667 38 H 8.164797 10.402315 5.836386 3.487608 9.234765 39 H 6.665544 8.738999 4.893297 3.488195 7.545103 40 H 5.160095 7.246514 2.520746 5.647889 6.256710 41 H 4.110369 4.391751 4.985097 10.808751 4.448976 42 H 7.003604 6.004539 8.298710 14.987684 6.939910 43 H 6.625806 5.928412 7.431465 14.701740 6.849027 44 H 3.264254 3.971078 4.035031 10.905914 4.128826 45 H 2.521544 4.196621 2.733669 9.136825 3.756207 46 H 5.583367 6.871581 2.968389 9.613030 6.584730 47 H 6.623829 7.853608 3.464560 10.531396 7.699824 48 H 6.029613 6.830795 4.169441 11.308822 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754990 2.547374 1.559964 0.000000 15 C 5.827266 3.914046 2.551046 1.534591 0.000000 16 C 5.435069 2.956854 2.518791 1.506664 2.483361 17 C 7.216263 4.762538 4.810610 3.914175 4.677931 18 C 6.680955 4.355697 4.268599 3.669741 4.344293 19 C 10.414873 8.933294 8.936888 8.922525 9.254884 20 C 7.408303 5.334111 5.287144 4.936553 5.475461 21 C 8.397359 6.367001 6.524151 6.143340 6.765254 22 C 9.284306 7.446897 7.594020 7.342815 7.879592 23 C 9.285542 7.636710 7.628371 7.536949 7.918379 24 C 8.402954 6.804559 6.607835 6.599987 6.859421 25 C 7.418482 5.607427 5.350855 5.237078 5.548774 26 C 3.205123 2.506570 1.523981 2.531171 3.006487 27 C 3.592954 3.568786 2.536968 3.623757 3.675412 28 C 4.221248 4.698802 3.806976 4.768885 4.683798 29 C 4.521296 5.054430 4.348114 5.121327 5.137418 30 C 4.214078 4.367920 3.843128 4.414490 4.679864 31 C 3.558422 3.090518 2.553828 3.112257 3.643515 32 H 3.132475 4.460902 5.181551 6.618769 7.568362 33 H 1.081515 2.856846 3.537789 4.810476 5.840046 34 H 4.349073 2.645338 1.931025 2.509583 3.071817 35 H 4.876845 2.762384 2.165312 1.092980 2.159899 36 H 8.138746 5.719094 5.868564 4.950110 5.679112 37 H 8.632652 6.514176 6.807128 6.304160 7.042541 38 H 10.123157 8.306560 8.554100 8.274244 8.860678 39 H 8.657968 7.269099 6.957037 7.080251 7.202091 40 H 6.865230 5.127038 4.638988 4.612772 4.771608 41 H 3.906442 3.820734 2.739676 3.875075 3.819052 42 H 5.344936 6.099451 5.431050 6.173116 6.106497 43 H 4.867156 5.044432 4.688196 5.085135 5.397056 44 H 2.736014 1.091208 2.188964 2.810531 4.234355 45 H 3.312019 1.091441 2.178588 2.765486 4.189009 46 H 6.001461 4.198233 2.769889 2.164881 1.091994 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788089 4.239786 2.812113 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608793 5.702116 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715927 3.024273 2.501930 3.721212 1.401048 22 C 5.973085 4.402287 3.774169 2.455046 2.421081 23 C 6.315439 5.195704 4.263962 1.438164 2.789793 24 C 5.539921 4.939359 3.765107 2.454999 2.421154 25 C 4.155713 3.758873 2.487237 3.722135 1.400448 26 C 3.861018 6.236314 5.758790 10.319578 6.777486 27 C 4.886739 7.252573 6.585416 10.596402 7.417768 28 C 6.136789 8.537787 7.935464 11.943682 8.799124 29 C 6.574812 8.974331 8.560614 12.967930 9.573784 30 C 5.854494 8.179345 7.946958 12.750298 9.092484 31 C 4.506592 6.813978 6.585663 11.490539 7.752107 32 H 6.802852 8.040642 7.145093 9.018950 7.253752 33 H 5.688102 7.593622 7.199287 11.311557 8.078158 34 H 2.489309 4.244964 3.229121 7.127224 3.829824 35 H 2.120823 4.259108 4.328721 9.803627 5.703624 36 H 3.488731 1.079879 2.209932 6.601515 2.936600 37 H 4.818102 2.734908 2.724664 4.588569 2.160818 38 H 6.861867 5.068427 4.649415 2.673558 3.405615 39 H 6.185304 5.879607 4.636445 2.673580 3.405811 40 H 3.776294 4.027392 2.685771 4.597581 2.150696 41 H 4.924934 7.180517 6.337264 9.863897 6.984235 42 H 7.639950 10.041075 9.638725 13.993013 10.647198 43 H 6.488298 8.720031 8.631033 13.624678 9.850633 44 H 3.342946 5.069667 4.941440 9.816867 6.063085 45 H 2.571670 3.923322 3.505826 8.053088 4.429518 46 H 2.756883 4.791196 4.174091 8.553854 5.068583 47 H 2.695084 4.494760 4.395849 9.426900 5.581217 48 H 3.437678 5.711759 5.399164 10.229278 6.520977 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407344 1.386971 0.000000 26 C 8.038217 9.086616 9.048511 7.955400 6.740446 27 C 8.739076 9.657139 9.422642 8.216002 7.123631 28 C 10.120985 11.043027 10.790866 9.565882 8.493985 29 C 10.854783 11.875901 11.752473 10.585790 9.433758 30 C 10.305433 11.423938 11.461805 10.391271 9.153597 31 C 8.942475 10.082131 10.175666 9.154090 7.887119 32 H 8.053709 8.509250 8.218809 7.431286 6.914357 33 H 9.089918 10.064567 10.129403 9.234942 8.168329 34 H 5.155036 6.041595 5.872906 4.756752 3.573844 35 H 6.798197 8.069743 8.394606 7.545764 6.169699 36 H 2.924863 4.245399 5.261181 5.279982 4.283661 37 H 1.084665 2.135835 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392124 2.145325 1.083807 41 H 8.326787 9.130184 8.762016 7.500301 6.509185 42 H 11.934083 12.945602 12.796055 11.610000 10.478195 43 H 11.013410 12.183970 12.307540 11.286135 10.016442 44 H 7.009631 8.170418 8.489847 7.733009 6.498153 45 H 5.364782 6.456129 6.741693 6.029288 4.846800 46 H 6.425390 7.411052 7.280329 6.125242 4.893847 47 H 6.780597 7.934249 8.075913 7.110718 5.798463 48 H 7.825675 8.926513 8.915909 7.805329 6.523504 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533399 5.463427 6.244992 7.015318 7.070305 33 H 3.044887 3.539238 3.907263 3.884213 3.429552 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742978 4.022198 4.969736 5.021722 4.065979 36 H 7.287366 8.326561 9.605330 10.008495 9.167034 37 H 8.326538 9.166192 10.530159 11.147868 10.474799 38 H 10.060533 10.676068 12.062189 12.863670 12.365095 39 H 8.192031 8.270406 9.572154 10.686488 10.632251 40 H 5.930994 6.198375 7.549195 8.540905 8.353822 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990515 4.917609 4.969253 4.035046 45 H 3.457249 4.471184 5.688340 6.113787 5.417554 46 H 3.347471 3.694239 4.800347 5.516646 5.290011 47 H 4.007620 4.731015 5.656737 5.990204 5.435517 48 H 2.667859 3.178200 3.938756 4.281082 3.911018 31 32 33 34 35 31 C 0.000000 32 H 6.376308 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966578 4.925401 0.000000 35 H 2.796662 7.125227 4.720283 3.515152 0.000000 36 H 7.805761 8.861803 8.518045 5.285650 5.201921 37 H 9.093275 8.518608 9.254921 5.684042 6.805447 38 H 11.009681 9.277742 10.904820 7.065623 8.938837 39 H 9.467733 7.466742 9.520920 5.037351 8.088527 40 H 7.143633 6.520329 7.581485 2.783140 5.628336 41 H 3.371842 5.124870 4.128258 3.185748 4.516331 42 H 3.388286 7.773711 4.646226 6.937073 6.028481 43 H 2.134549 7.863564 3.942378 6.556770 4.534116 44 H 2.799707 5.165080 2.694304 3.631152 2.580014 45 H 4.099138 4.604480 3.798622 2.526104 3.094594 46 H 4.288506 7.319825 6.177252 2.624035 3.062932 47 H 4.442076 8.545885 6.759355 3.893945 2.514802 48 H 3.111724 7.776591 5.647142 3.725473 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304725 0.000000 38 H 4.709148 2.464190 0.000000 39 H 6.294393 4.960136 4.302288 0.000000 40 H 4.753671 4.298187 4.959725 2.479198 0.000000 41 H 8.257289 8.866581 10.172095 7.449982 5.536409 42 H 11.070707 12.230953 13.937712 11.671693 9.566014 43 H 9.655831 11.097071 13.091910 11.581369 9.260970 44 H 5.955690 7.009058 8.972999 8.261450 6.070503 45 H 4.829045 5.474557 7.277552 6.601077 4.538400 46 H 5.804394 6.861028 8.438270 6.353367 4.009209 47 H 5.388535 6.968910 8.867547 7.527470 5.132976 48 H 6.710718 8.105464 9.918224 8.070833 5.680665 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484836 5.966565 4.506736 0.000000 45 H 4.552393 7.169208 6.066719 1.778070 0.000000 46 H 3.522725 6.479655 6.126806 4.755431 4.377637 47 H 4.895995 6.910689 6.020165 4.915371 4.848566 48 H 3.518282 5.183632 4.622054 4.442282 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722490 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920924933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000053 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3267. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2852 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1108 590. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000006 -0.000002977 -0.000001182 2 9 -0.000000988 -0.000001277 -0.000000225 3 9 0.000001022 0.000002885 0.000000902 4 8 0.000000484 0.000000836 0.000000309 5 7 -0.000002122 0.000000663 0.000000933 6 7 -0.000002081 0.000001526 0.000001256 7 7 -0.000002738 0.000002009 0.000001589 8 7 0.000000521 -0.000000875 -0.000000659 9 7 0.000001244 0.000001277 0.000000094 10 6 -0.000002636 0.000002300 0.000001619 11 6 -0.000002677 0.000001224 0.000001356 12 6 -0.000001174 -0.000000277 0.000000157 13 6 -0.000000267 -0.000000099 0.000000073 14 6 0.000000681 -0.000001018 -0.000000610 15 6 0.000001743 -0.000000872 -0.000000872 16 6 0.000000625 -0.000001577 -0.000000601 17 6 0.000000144 -0.000002601 -0.000001051 18 6 0.000000468 -0.000001482 -0.000000814 19 6 0.000001222 0.000000715 0.000000116 20 6 0.000000619 -0.000000926 -0.000000617 21 6 0.000000201 -0.000001449 -0.000000607 22 6 0.000000210 -0.000000863 -0.000000498 23 6 0.000001058 0.000000154 -0.000000171 24 6 0.000001331 0.000000836 -0.000000157 25 6 0.000001217 0.000000179 -0.000000311 26 6 -0.000000004 0.000000367 0.000000062 27 6 0.000000499 0.000001439 0.000000542 28 6 0.000000475 0.000001891 0.000000556 29 6 0.000000144 0.000001180 0.000000427 30 6 -0.000000432 0.000000085 0.000000223 31 6 -0.000000484 -0.000000284 -0.000000063 32 1 -0.000002800 0.000002929 0.000002006 33 1 -0.000002564 0.000000899 0.000001030 34 1 0.000000493 0.000000539 0.000000064 35 1 0.000000121 -0.000001740 -0.000000750 36 1 -0.000000003 -0.000003298 -0.000001375 37 1 -0.000000302 -0.000002319 -0.000000849 38 1 0.000000021 -0.000001322 -0.000000526 39 1 0.000001878 0.000001592 0.000000124 40 1 0.000001562 0.000000600 -0.000000181 41 1 0.000000840 0.000002039 0.000000593 42 1 0.000000123 0.000001499 0.000000598 43 1 -0.000000831 -0.000000455 0.000000048 44 1 -0.000001891 -0.000000890 0.000000121 45 1 -0.000001504 -0.000000599 0.000000166 46 1 0.000002290 -0.000000186 -0.000000714 47 1 0.000002309 -0.000001635 -0.000001317 48 1 0.000001957 -0.000000642 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000062 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= 2.50D-11 DEPred=-2.99D-11 R=-8.35D-01 Trust test=-8.35D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00150 0.00247 0.00376 0.00390 0.00682 Eigenvalues --- 0.00755 0.01015 0.01299 0.01518 0.01650 Eigenvalues --- 0.01758 0.01830 0.01891 0.02076 0.02101 Eigenvalues --- 0.02150 0.02160 0.02194 0.02198 0.02204 Eigenvalues --- 0.02207 0.02216 0.02223 0.02234 0.02243 Eigenvalues --- 0.02266 0.02269 0.02286 0.02348 0.02410 Eigenvalues --- 0.02497 0.02610 0.03057 0.03697 0.04476 Eigenvalues --- 0.04864 0.05096 0.05143 0.05415 0.05565 Eigenvalues --- 0.05666 0.05952 0.06714 0.06950 0.07445 Eigenvalues --- 0.08116 0.08448 0.08811 0.09441 0.12868 Eigenvalues --- 0.13898 0.15494 0.15915 0.15968 0.15984 Eigenvalues --- 0.15999 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16026 0.16042 0.16381 0.17420 0.17977 Eigenvalues --- 0.18783 0.19842 0.21706 0.22016 0.22209 Eigenvalues --- 0.22792 0.22953 0.23127 0.23628 0.23987 Eigenvalues --- 0.24649 0.24691 0.24831 0.24917 0.25062 Eigenvalues --- 0.25153 0.25310 0.25782 0.26026 0.27032 Eigenvalues --- 0.28825 0.29354 0.29993 0.30485 0.31110 Eigenvalues --- 0.33229 0.33907 0.34168 0.34551 0.34575 Eigenvalues --- 0.34666 0.34826 0.34980 0.35392 0.35466 Eigenvalues --- 0.35488 0.35499 0.35545 0.35558 0.35594 Eigenvalues --- 0.35741 0.35815 0.36090 0.36300 0.37486 Eigenvalues --- 0.39072 0.39469 0.40152 0.42263 0.42571 Eigenvalues --- 0.42979 0.43817 0.45740 0.45833 0.46253 Eigenvalues --- 0.46760 0.46983 0.47084 0.47629 0.47772 Eigenvalues --- 0.48060 0.49216 0.49986 0.50324 0.52301 Eigenvalues --- 0.53162 0.53635 0.54205 0.56249 0.60157 Eigenvalues --- 0.64753 0.68315 1.30315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.97600467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49501015D-03 Quartic linear search produced a step of -0.73255. Iteration 1 RMS(Cart)= 0.00002271 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84154 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 -0.00000 0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 -0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13706 A41 2.15801 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10945 0.00000 -0.00000 0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 -0.00000 0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 0.00000 2.10473 A64 2.08369 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09474 -0.00000 -0.00000 0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A71 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 -0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 0.00000 0.00001 -3.07922 D13 0.07109 0.00000 -0.00000 0.00001 0.00001 0.07110 D14 -1.57195 -0.00000 -0.00001 0.00000 -0.00000 -1.57195 D15 2.57305 0.00000 -0.00001 0.00000 -0.00001 2.57305 D16 0.52042 -0.00000 -0.00001 0.00000 -0.00001 0.52041 D17 1.49294 -0.00000 -0.00001 -0.00001 -0.00001 1.49293 D18 -0.64524 -0.00000 -0.00001 -0.00001 -0.00001 -0.64526 D19 -2.69788 -0.00000 -0.00001 -0.00001 -0.00001 -2.69789 D20 -0.00318 0.00000 -0.00000 0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 -0.00000 0.00000 -3.13577 D24 0.00505 -0.00000 -0.00000 0.00000 0.00000 0.00505 D25 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 0.00000 0.00000 -0.00000 0.00000 -0.00670 D27 -3.12766 0.00000 0.00000 -0.00000 0.00000 -3.12766 D28 0.01258 -0.00000 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0.00000 0.00418 D101 -3.11093 -0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.359040D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963030 7.947586 6.664990 2 9 0 -2.011442 10.803145 2.889701 3 9 0 2.350539 9.529345 -0.057309 4 8 0 1.107032 8.410701 4.442322 5 7 0 1.134116 11.170792 5.057471 6 7 0 2.182741 10.901553 5.860792 7 7 0 2.701559 12.555817 4.412612 8 7 0 -0.483074 7.355935 6.490677 9 7 0 3.712684 4.224838 12.039281 10 6 0 3.095432 11.756233 5.439161 11 6 0 1.462034 12.153129 4.199047 12 6 0 -0.086769 10.392977 5.137942 13 6 0 -0.044984 9.172827 4.182740 14 6 0 -1.330241 8.307979 4.366145 15 6 0 -1.303573 7.079391 3.446999 16 6 0 -1.463259 7.860872 5.798778 17 6 0 -2.194681 7.256027 8.035874 18 6 0 -0.875997 7.013162 7.769690 19 6 0 2.938069 4.698156 11.320435 20 6 0 0.107472 6.424418 8.696818 21 6 0 -0.142972 6.372003 10.074303 22 6 0 0.779620 5.803774 10.938391 23 6 0 1.975756 5.285667 10.427630 24 6 0 2.242371 5.340122 9.055285 25 6 0 1.310144 5.907442 8.199253 26 6 0 0.061129 9.664452 2.744142 27 6 0 1.175351 9.353123 1.965877 28 6 0 1.265925 9.842409 0.671865 29 6 0 0.286746 10.640924 0.103433 30 6 0 -0.829753 10.957555 0.870864 31 6 0 -0.920161 10.467480 2.162844 32 1 0 4.075886 11.809049 5.890731 33 1 0 0.774298 12.537267 3.458013 34 1 0 0.973667 7.975170 5.303824 35 1 0 -2.195490 8.928270 4.118782 36 1 0 -2.751188 7.051561 8.938443 37 1 0 -1.057043 6.792589 10.479370 38 1 0 0.584429 5.766330 12.004029 39 1 0 3.171336 4.937324 8.667811 40 1 0 1.505764 5.947110 7.133985 41 1 0 1.965648 8.736306 2.373699 42 1 0 0.400125 11.002523 -0.911413 43 1 0 -1.629015 11.578363 0.483629 44 1 0 -0.935065 11.038168 4.903728 45 1 0 -0.171289 10.052965 6.171621 46 1 0 -0.415653 6.478945 3.655601 47 1 0 -2.191446 6.465220 3.611230 48 1 0 -1.283107 7.386017 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828306 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660486 4.226026 4.800454 0.000000 5 N 5.455252 3.837828 5.507723 2.827940 0.000000 6 N 5.987622 5.140840 6.077419 3.061625 1.348120 7 N 7.641764 5.253903 5.409523 4.441327 2.188839 8 N 2.555507 5.214038 7.458498 2.799415 4.384348 9 N 9.343822 12.639404 13.278581 9.056746 10.180420 10 C 7.260400 5.786906 5.977045 4.017463 2.082112 11 C 6.583969 3.949921 5.078410 3.767091 1.345142 12 C 4.072430 2.987841 5.803186 2.416292 1.449838 13 C 4.022160 2.863012 4.882996 1.405475 2.479374 14 C 2.842634 2.978217 5.882757 2.440626 3.840141 15 C 3.723309 3.831188 5.624499 2.928151 5.027475 16 C 1.734116 4.173752 7.184888 2.957816 4.272173 17 C 1.716956 6.252897 9.556496 5.014797 5.939457 18 C 2.539531 6.282316 8.831966 4.117874 5.355611 19 C 8.188708 11.525876 12.374919 8.027709 9.185530 20 C 3.984514 7.575332 9.555452 4.800539 6.068518 21 C 4.696659 8.645502 10.901191 6.118661 7.058890 22 C 6.071682 9.877507 11.715507 7.007295 7.969678 23 C 6.755360 10.156805 11.317386 6.807674 8.011346 24 C 6.293534 9.271136 10.029988 5.656578 7.155938 25 C 4.977567 7.949351 9.075870 4.519080 6.132261 26 C 5.240822 2.369252 3.620467 2.355764 2.961731 27 C 6.417429 3.621003 2.346359 2.650587 3.586583 28 C 7.575748 4.072216 1.343909 4.036259 4.584269 29 C 7.801868 3.615422 2.349614 4.946991 5.053839 30 C 6.868965 2.344340 3.607707 4.795093 4.629247 31 C 5.549099 1.353472 4.062838 3.679113 3.618503 32 H 8.065774 6.861019 6.599473 4.739277 3.123412 33 H 6.731827 3.330241 4.887701 4.255364 2.134242 34 H 4.165467 4.768259 5.749172 0.974504 3.209117 35 H 2.834437 2.249370 6.202210 3.358453 4.122659 36 H 2.452820 7.156038 10.634406 6.078505 6.864808 37 H 4.417725 8.637042 11.407149 6.614185 7.305259 38 H 6.771092 10.732149 12.757558 8.027778 8.818448 39 H 7.120633 9.729110 9.893840 5.846405 7.486049 40 H 4.918535 7.346139 8.078413 3.670601 5.633550 41 H 6.582486 4.511688 2.585895 2.263282 3.717634 42 H 8.834327 4.505982 2.589182 5.989970 6.016198 43 H 7.291869 2.556638 4.508652 5.761188 5.359201 44 H 4.094677 2.295676 6.138699 3.359559 2.079119 45 H 3.531268 3.836656 6.740428 2.705847 2.048157 46 H 4.207429 4.672456 5.544588 2.582475 5.136190 47 H 3.481120 4.401204 6.593684 3.918618 5.940823 48 H 4.619272 3.528199 4.881581 3.307359 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480483 6.441972 0.000000 9 N 9.224585 11.339914 7.628575 0.000000 10 C 1.319566 1.359512 5.768363 10.033170 0.000000 11 C 2.201648 1.320678 5.661102 11.375081 2.088874 12 C 2.435536 3.602604 3.348219 10.005511 3.474997 13 C 3.281327 4.363595 2.969780 10.016381 4.256147 14 C 4.615370 5.856766 2.477441 10.048887 5.712128 15 C 5.708739 6.853082 3.164439 10.350778 6.722559 16 C 4.747936 6.427260 1.301709 8.885662 6.007064 17 C 6.097759 8.073968 2.308075 7.753214 7.414854 18 C 5.302768 7.402020 1.381215 6.860040 6.610623 19 C 8.298214 10.465026 6.488033 1.157928 9.188612 20 C 5.691619 7.916929 2.466481 5.385885 6.925929 21 C 6.609043 8.853567 3.731778 4.830893 7.807800 22 C 7.330629 9.584870 4.877065 3.508256 8.428303 23 C 7.241342 9.463737 5.082466 2.596092 8.246619 24 C 6.413880 8.592527 4.250737 3.508548 7.414212 25 C 5.583096 7.776604 2.869320 4.832097 6.709226 26 C 3.968017 4.256248 4.434178 11.372021 4.565705 27 C 4.310781 4.309649 5.216603 11.584940 4.639542 28 C 5.374690 4.839093 6.565068 12.913631 5.453157 29 C 6.067117 5.297845 7.223618 13.977398 6.132098 30 C 5.829034 5.250580 6.683872 13.809299 6.075714 31 C 4.846776 4.747574 5.348167 12.568923 5.340423 32 H 2.099629 2.152039 6.401114 9.770201 1.080738 33 H 3.229956 2.150799 6.133859 12.303200 3.150019 34 H 3.214932 4.976162 1.978425 8.181295 4.337815 35 H 5.108557 6.101354 3.321218 10.943633 6.142852 36 H 6.974097 8.972872 3.350902 7.706309 8.280210 37 H 6.979330 9.173191 4.068964 5.637106 8.202714 38 H 8.164832 10.402354 5.836391 3.487609 9.234802 39 H 6.665485 8.738927 4.893291 3.488195 7.545029 40 H 5.160021 7.246434 2.520737 5.647888 6.256627 41 H 4.110382 4.391742 4.985095 10.808744 4.448981 42 H 7.003618 6.004545 8.298710 14.987679 6.939924 43 H 6.625816 5.928422 7.431467 14.701740 6.849039 44 H 3.264253 3.971081 4.035039 10.905922 4.128827 45 H 2.521542 4.196622 2.733674 9.136834 3.756206 46 H 5.583366 6.871568 2.968386 9.613025 6.584722 47 H 6.623827 7.853603 3.464552 10.531386 7.699820 48 H 6.029620 6.830793 4.169439 11.308819 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754987 2.547373 1.559964 0.000000 15 C 5.827261 3.914045 2.551046 1.534591 0.000000 16 C 5.435066 2.956854 2.518791 1.506664 2.483360 17 C 7.216260 4.762537 4.810609 3.914175 4.677932 18 C 6.680953 4.355700 4.268600 3.669741 4.344291 19 C 10.414867 8.933299 8.936888 8.922524 9.254880 20 C 7.408300 5.334115 5.287144 4.936552 5.475458 21 C 8.397386 6.367028 6.524165 6.143344 6.765246 22 C 9.284328 7.446920 7.594032 7.342818 7.879584 23 C 9.285536 7.636715 7.628372 7.536948 7.918375 24 C 8.402918 6.804543 6.607822 6.599982 6.859420 25 C 7.418444 5.607407 5.350840 5.237072 5.548775 26 C 3.205120 2.506571 1.523981 2.531171 3.006487 27 C 3.592947 3.568787 2.536968 3.623757 3.675411 28 C 4.221244 4.698803 3.806976 4.768885 4.683797 29 C 4.521296 5.054431 4.348115 5.121328 5.137418 30 C 4.214082 4.367920 3.843129 4.414491 4.679864 31 C 3.558425 3.090518 2.553829 3.112258 3.643515 32 H 3.132476 4.460902 5.181550 6.618766 7.568359 33 H 1.081515 2.856847 3.537783 4.810475 5.840041 34 H 4.349065 2.645341 1.931025 2.509580 3.071813 35 H 4.876847 2.762383 2.165312 1.092980 2.159899 36 H 8.138741 5.719091 5.868562 4.950109 5.679113 37 H 8.632704 6.514221 6.807154 6.304169 7.042533 38 H 10.123197 8.306595 8.554118 8.274249 8.860668 39 H 8.657909 7.269069 6.957015 7.080242 7.202092 40 H 6.865161 5.126995 4.638956 4.612761 4.771614 41 H 3.906431 3.820735 2.739676 3.875074 3.819050 42 H 5.344937 6.099452 5.431050 6.173116 6.106497 43 H 4.867163 5.044432 4.688196 5.085137 5.397057 44 H 2.736018 1.091208 2.188964 2.810532 4.234356 45 H 3.312020 1.091441 2.178587 2.765482 4.189006 46 H 6.001450 4.198231 2.769887 2.164881 1.091995 47 H 6.785702 4.710391 3.502150 2.169638 1.092015 48 H 5.788087 4.239788 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402285 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861018 6.236314 5.758791 10.319577 6.777486 27 C 4.886738 7.252571 6.585415 10.596397 7.417766 28 C 6.136789 8.537786 7.935463 11.943677 8.799122 29 C 6.574813 8.974331 8.560614 12.967927 9.573783 30 C 5.854495 8.179346 7.946960 12.750297 9.092485 31 C 4.506593 6.813979 6.585665 11.490540 7.752109 32 H 6.802843 8.040625 7.145079 9.018930 7.253736 33 H 5.688103 7.593625 7.199289 11.311553 8.078159 34 H 2.489307 4.244961 3.229119 7.127223 3.829822 35 H 2.120823 4.259109 4.328721 9.803627 5.703624 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734898 2.724664 4.588569 2.160818 38 H 6.861870 5.068422 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027401 2.685773 4.597580 2.150696 41 H 4.924932 7.180514 6.337262 9.863891 6.984231 42 H 7.639951 10.041075 9.638726 13.993009 10.647197 43 H 6.488300 8.720033 8.631036 13.624678 9.850635 44 H 3.342950 5.069671 4.941447 9.816875 6.063094 45 H 2.571667 3.923317 3.505829 8.053097 4.429524 46 H 2.756884 4.791199 4.174090 8.553849 5.068580 47 H 2.695082 4.494759 4.395843 9.426891 5.581209 48 H 3.437678 5.711759 5.399162 10.229275 6.520975 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038230 9.086627 9.048511 7.955386 6.740430 27 C 8.739087 9.657148 9.422639 8.215985 7.123613 28 C 10.120996 11.043035 10.790862 9.565864 8.493968 29 C 10.854796 11.875911 11.752471 10.585774 9.433742 30 C 10.305448 11.423950 11.461805 10.391258 9.153583 31 C 8.942491 10.082145 10.175668 9.154078 7.887106 32 H 8.053726 8.509264 8.218790 7.431231 6.914301 33 H 9.089948 10.064592 10.129401 9.234911 8.168296 34 H 5.155046 6.041603 5.872904 4.756738 3.573825 35 H 6.798203 8.069748 8.394607 7.545759 6.169694 36 H 2.924854 4.245394 5.261185 5.279991 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326795 9.130190 8.762010 7.500282 6.509165 42 H 11.934096 12.945612 12.796053 11.609984 10.478178 43 H 11.013426 12.183984 12.307541 11.286123 10.016429 44 H 7.009662 8.170446 8.489855 7.732997 6.498138 45 H 5.364812 6.456156 6.741702 6.029275 4.846782 46 H 6.425382 7.411044 7.280325 6.125243 4.893850 47 H 6.780579 7.934232 8.075904 7.110718 5.798466 48 H 7.825670 8.926508 8.915906 7.805329 6.523505 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533406 5.463438 6.245007 7.015334 7.070318 33 H 3.044879 3.539222 3.907247 3.884203 3.429550 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742978 4.022198 4.969737 5.021724 4.065981 36 H 7.287366 8.326559 9.605329 10.008495 9.167035 37 H 8.326563 9.166214 10.530182 11.147893 10.474826 38 H 10.060552 10.676084 12.062205 12.863688 12.365116 39 H 8.192007 8.270378 9.572126 10.686462 10.632228 40 H 5.930963 6.198341 7.549163 8.540875 8.353794 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990514 4.917607 4.969251 4.035044 45 H 3.457249 4.471186 5.688342 6.113788 5.417553 46 H 3.347467 3.694233 4.800341 5.516641 5.290008 47 H 4.007621 4.731014 5.656738 5.990207 5.435521 48 H 2.667861 3.178202 3.938758 4.281084 3.911020 31 32 33 34 35 31 C 0.000000 32 H 6.376318 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966573 4.925392 0.000000 35 H 2.796663 7.125226 4.720287 3.515150 0.000000 36 H 7.805761 8.861782 8.518047 5.285647 5.201920 37 H 9.093303 8.518652 9.254976 5.684062 6.805459 38 H 11.009701 9.277776 10.904862 7.065637 8.938844 39 H 9.467711 7.466658 9.520867 5.037327 8.088519 40 H 7.143605 6.520240 7.581423 2.783100 5.628326 41 H 3.371842 5.124877 4.128240 3.185747 4.516330 42 H 3.388286 7.773729 4.646217 6.937073 6.028483 43 H 2.134549 7.863578 3.942381 6.556769 4.534118 44 H 2.799705 5.165081 2.694311 3.631155 2.580015 45 H 4.099137 4.604478 3.798626 2.526109 3.094588 46 H 4.288503 7.319818 6.177240 2.624031 3.062932 47 H 4.442080 8.545880 6.759354 3.893939 2.514804 48 H 3.111725 7.776595 5.647139 3.725473 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709138 2.464189 0.000000 39 H 6.294405 4.960135 4.302289 0.000000 40 H 4.753686 4.298188 4.959725 2.479197 0.000000 41 H 8.257287 8.866600 10.172108 7.449952 5.536373 42 H 11.070707 12.230978 13.937730 11.671665 9.565985 43 H 9.655832 11.097099 13.091932 11.581347 9.260944 44 H 5.955692 7.009108 8.973038 8.261425 6.070467 45 H 4.829038 5.474606 7.277591 6.601052 4.538358 46 H 5.804398 6.861019 8.438260 6.353371 4.009220 47 H 5.388535 6.968886 8.867525 7.527476 5.132992 48 H 6.710718 8.105460 9.918217 8.070833 5.680669 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484836 5.966562 4.506734 0.000000 45 H 4.552395 7.169208 6.066717 1.778070 0.000000 46 H 3.522718 6.479650 6.126803 4.755431 4.377635 47 H 4.895993 6.910692 6.020170 4.915373 4.848561 48 H 3.518284 5.183634 4.622055 4.442283 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924073676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000005 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000035 -0.000003 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000010 -0.000003009 -0.000001249 2 9 -0.000000948 -0.000001310 -0.000000236 3 9 0.000001037 0.000002875 0.000000886 4 8 0.000000357 0.000000764 0.000000210 5 7 -0.000001775 0.000000656 0.000000819 6 7 -0.000002182 0.000001485 0.000001143 7 7 -0.000002810 0.000002124 0.000001563 8 7 0.000000616 -0.000000731 -0.000000428 9 7 0.000001295 0.000001265 0.000000161 10 6 -0.000002679 0.000002196 0.000001740 11 6 -0.000002650 0.000001315 0.000001363 12 6 -0.000001451 -0.000000277 0.000000304 13 6 -0.000000077 0.000000002 -0.000000021 14 6 0.000000512 -0.000001176 -0.000000653 15 6 0.000001898 -0.000000834 -0.000000869 16 6 0.000000544 -0.000001504 -0.000000752 17 6 0.000000173 -0.000002723 -0.000001178 18 6 0.000000469 -0.000001511 -0.000000745 19 6 0.000001116 0.000000764 -0.000000005 20 6 0.000000640 -0.000000940 -0.000000613 21 6 0.000000228 -0.000001415 -0.000000661 22 6 0.000000390 -0.000000972 -0.000000497 23 6 0.000000984 0.000000203 -0.000000221 24 6 0.000001433 0.000000784 0.000000034 25 6 0.000001089 0.000000185 -0.000000257 26 6 -0.000000063 0.000000399 0.000000200 27 6 0.000000508 0.000001490 0.000000431 28 6 0.000000515 0.000001834 0.000000666 29 6 0.000000074 0.000001177 0.000000461 30 6 -0.000000426 0.000000111 0.000000142 31 6 -0.000000485 -0.000000308 0.000000075 32 1 -0.000002794 0.000002946 0.000001986 33 1 -0.000002581 0.000000794 0.000001044 34 1 0.000000496 0.000000592 0.000000118 35 1 0.000000119 -0.000001718 -0.000000762 36 1 0.000000014 -0.000003321 -0.000001388 37 1 -0.000000310 -0.000002325 -0.000000872 38 1 0.000000025 -0.000001335 -0.000000563 39 1 0.000001838 0.000001631 0.000000140 40 1 0.000001543 0.000000619 -0.000000191 41 1 0.000000858 0.000002018 0.000000578 42 1 0.000000116 0.000001505 0.000000586 43 1 -0.000000798 -0.000000452 0.000000034 44 1 -0.000001857 -0.000000888 0.000000108 45 1 -0.000001452 -0.000000549 0.000000176 46 1 0.000002242 -0.000000203 -0.000000717 47 1 0.000002256 -0.000001635 -0.000001310 48 1 0.000001944 -0.000000598 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000095 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 44 DE= -9.09D-12 DEPred=-2.36D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00133 0.00278 0.00368 0.00594 0.00694 Eigenvalues --- 0.00726 0.01021 0.01328 0.01474 0.01639 Eigenvalues --- 0.01767 0.01844 0.01903 0.02069 0.02101 Eigenvalues --- 0.02150 0.02159 0.02184 0.02195 0.02204 Eigenvalues --- 0.02208 0.02218 0.02221 0.02234 0.02244 Eigenvalues --- 0.02262 0.02267 0.02283 0.02319 0.02418 Eigenvalues --- 0.02492 0.02582 0.03059 0.03781 0.04488 Eigenvalues --- 0.04825 0.04972 0.05210 0.05427 0.05556 Eigenvalues --- 0.05664 0.05954 0.06704 0.06995 0.07916 Eigenvalues --- 0.08280 0.08522 0.08774 0.09479 0.12923 Eigenvalues --- 0.13822 0.15572 0.15925 0.15971 0.15982 Eigenvalues --- 0.15998 0.16001 0.16005 0.16010 0.16010 Eigenvalues --- 0.16031 0.16067 0.16380 0.17482 0.17974 Eigenvalues --- 0.18915 0.20181 0.21579 0.21998 0.22095 Eigenvalues --- 0.22783 0.22973 0.23242 0.23634 0.24000 Eigenvalues --- 0.24649 0.24741 0.24837 0.24922 0.25060 Eigenvalues --- 0.25152 0.25292 0.25893 0.26039 0.27274 Eigenvalues --- 0.28845 0.29403 0.30255 0.30486 0.31170 Eigenvalues --- 0.33222 0.34029 0.34310 0.34551 0.34562 Eigenvalues --- 0.34663 0.34875 0.34989 0.35383 0.35475 Eigenvalues --- 0.35495 0.35504 0.35545 0.35578 0.35595 Eigenvalues --- 0.35752 0.35820 0.36104 0.36513 0.38043 Eigenvalues --- 0.39190 0.39555 0.40257 0.42056 0.42566 Eigenvalues --- 0.43027 0.43980 0.45825 0.45895 0.46388 Eigenvalues --- 0.46721 0.47020 0.47129 0.47650 0.47827 Eigenvalues --- 0.48064 0.49252 0.50284 0.51207 0.52401 Eigenvalues --- 0.53231 0.53651 0.54212 0.56214 0.60130 Eigenvalues --- 0.64698 0.68056 1.30288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.09023342D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32838955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-5.859352D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947507 6.664971 2 9 0 -2.011430 10.803173 2.889708 3 9 0 2.350518 9.529300 -0.057320 4 8 0 1.107024 8.410699 4.442326 5 7 0 1.134137 11.170793 5.057472 6 7 0 2.182759 10.901548 5.860796 7 7 0 2.701600 12.555790 4.412599 8 7 0 -0.483071 7.355973 6.490692 9 7 0 3.712696 4.224870 12.039289 10 6 0 3.095461 11.756211 5.439156 11 6 0 1.462069 12.153117 4.199038 12 6 0 -0.086755 10.392990 5.137945 13 6 0 -0.044985 9.172837 4.182746 14 6 0 -1.330250 8.308004 4.366157 15 6 0 -1.303608 7.079423 3.447000 16 6 0 -1.463264 7.860881 5.798786 17 6 0 -2.194703 7.255947 8.035852 18 6 0 -0.876003 7.013149 7.769688 19 6 0 2.938080 4.698185 11.320443 20 6 0 0.107472 6.424421 8.696819 21 6 0 -0.142995 6.371961 10.074299 22 6 0 0.779599 5.803740 10.938389 23 6 0 1.975763 5.285689 10.427636 24 6 0 2.242403 5.340193 9.055298 25 6 0 1.310172 5.907502 8.199263 26 6 0 0.061128 9.664456 2.744145 27 6 0 1.175341 9.353108 1.965875 28 6 0 1.265913 9.842383 0.671859 29 6 0 0.286740 10.640905 0.103427 30 6 0 -0.829751 10.957555 0.870863 31 6 0 -0.920156 10.467491 2.162847 32 1 0 4.075915 11.809019 5.890727 33 1 0 0.774339 12.537259 3.458001 34 1 0 0.973661 7.975184 5.303835 35 1 0 -2.195493 8.928309 4.118807 36 1 0 -2.751220 7.051431 8.938405 37 1 0 -1.057090 6.792504 10.479359 38 1 0 0.584389 5.766259 12.004022 39 1 0 3.171390 4.937438 8.667830 40 1 0 1.505811 5.947204 7.133999 41 1 0 1.965633 8.736284 2.373697 42 1 0 0.400117 11.002496 -0.911422 43 1 0 -1.629008 11.578370 0.483629 44 1 0 -0.935045 11.038188 4.903728 45 1 0 -0.171279 10.052982 6.171624 46 1 0 -0.415689 6.478969 3.655584 47 1 0 -2.191483 6.465258 3.611241 48 1 0 -1.283156 7.386056 2.398828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828357 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660500 4.226027 4.800453 0.000000 5 N 5.455330 3.837830 5.507737 2.827942 0.000000 6 N 5.987694 5.140842 6.077442 3.061632 1.348121 7 N 7.641845 5.253904 5.409535 4.441321 2.188839 8 N 2.555507 5.214035 7.458488 2.799403 4.384328 9 N 9.343822 12.639404 13.278571 9.056740 10.180402 10 C 7.260475 5.786908 5.977066 4.017462 2.082112 11 C 6.584051 3.949923 5.078419 3.767086 1.345143 12 C 4.072507 2.987841 5.803191 2.416293 1.449838 13 C 4.022191 2.863014 4.882997 1.405475 2.479375 14 C 2.842633 2.978217 5.882752 2.440626 3.840140 15 C 3.723262 3.831175 5.624482 2.928159 5.027477 16 C 1.734116 4.173763 7.184882 2.957815 4.272184 17 C 1.716956 6.252936 9.556495 5.014807 5.939524 18 C 2.539531 6.282331 8.831960 4.117874 5.355631 19 C 8.188707 11.525876 12.374909 8.027703 9.185514 20 C 3.984513 7.575339 9.555443 4.800534 6.068520 21 C 4.696659 8.645521 10.901197 6.118670 7.058924 22 C 6.071681 9.877522 11.715511 7.007302 7.969701 23 C 6.755359 10.156806 11.317375 6.807668 8.011332 24 C 6.293533 9.271124 10.029960 5.656554 7.155890 25 C 4.977566 7.949340 9.075842 4.519053 6.132216 26 C 5.240848 2.369253 3.620467 2.355764 2.961736 27 C 6.417442 3.621004 2.346359 2.650586 3.586593 28 C 7.575760 4.072216 1.343909 4.036258 4.584281 29 C 7.801887 3.615422 2.349614 4.946992 5.053852 30 C 6.868994 2.344340 3.607707 4.795093 4.629257 31 C 5.549134 1.353472 4.062838 3.679114 3.618509 32 H 8.065845 6.861021 6.599498 4.739278 3.123412 33 H 6.731910 3.330243 4.887702 4.255358 2.134243 34 H 4.165478 4.768259 5.749173 0.974504 3.209106 35 H 2.834445 2.249373 6.202213 3.358453 4.122652 36 H 2.452820 7.156088 10.634408 6.078519 6.864895 37 H 4.417725 8.637073 11.407166 6.614206 7.305323 38 H 6.771091 10.732171 12.757572 8.027793 8.818490 39 H 7.120632 9.729088 9.893799 5.846369 7.485973 40 H 4.918535 7.346116 8.078367 3.670551 5.633470 41 H 6.582491 4.511688 2.585895 2.263281 3.717643 42 H 8.834344 4.505982 2.589182 5.989970 6.016212 43 H 7.291903 2.556637 4.508652 5.761189 5.359210 44 H 4.094768 2.295673 6.138702 3.359559 2.079119 45 H 3.531351 3.836654 6.740433 2.705850 2.048157 46 H 4.207386 4.672440 5.544554 2.582480 5.136191 47 H 3.481042 4.401197 6.593669 3.918622 5.940824 48 H 4.619229 3.528177 4.881572 3.307377 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441948 0.000000 9 N 9.224561 11.339883 7.628577 0.000000 10 C 1.319566 1.359512 5.768338 10.033137 0.000000 11 C 2.201648 1.320678 5.661081 11.375058 2.088874 12 C 2.435536 3.602603 3.348204 10.005503 3.474996 13 C 3.281331 4.363591 2.969769 10.016377 4.256147 14 C 4.615371 5.856761 2.477443 10.048893 5.712126 15 C 5.708748 6.853077 3.164462 10.350807 6.722562 16 C 4.747945 6.427268 1.301709 8.885664 6.007071 17 C 6.097823 8.074037 2.308075 7.753212 7.414921 18 C 5.302786 7.402037 1.381215 6.860040 6.610639 19 C 8.298191 10.464998 6.488035 1.157928 9.188582 20 C 5.691618 7.916927 2.466481 5.385886 6.925926 21 C 6.609077 8.853604 3.731778 4.830895 7.807836 22 C 7.330652 9.584894 4.877065 3.508258 8.428327 23 C 7.241323 9.463714 5.082467 2.596093 8.246594 24 C 6.413819 8.592459 4.250738 3.508549 7.414141 25 C 5.583040 7.776544 2.869321 4.832098 6.709162 26 C 3.968026 4.256248 4.434170 11.372016 4.565710 27 C 4.310797 4.309652 5.216594 11.584932 4.639553 28 C 5.374710 4.839102 6.565059 12.913623 5.453174 29 C 6.067134 5.297857 7.223610 13.977392 6.132114 30 C 5.829046 5.250589 6.683866 13.809295 6.075726 31 C 4.846784 4.747578 5.348162 12.568920 5.340430 32 H 2.099629 2.152039 6.401088 9.770162 1.080738 33 H 3.229956 2.150799 6.133842 12.303181 3.150019 34 H 3.214923 4.976145 1.978414 8.181290 4.337801 35 H 5.108550 6.101348 3.321215 10.943632 6.142846 36 H 6.974183 8.972966 3.350902 7.706306 8.280301 37 H 6.979397 9.173265 4.068963 5.637108 8.202787 38 H 8.164876 10.402404 5.836391 3.487611 9.234851 39 H 6.665392 8.738820 4.893294 3.488195 7.544917 40 H 5.159925 7.246332 2.520739 5.647889 6.256520 41 H 4.110399 4.391742 4.985084 10.808735 4.448991 42 H 7.003638 6.004561 8.298702 14.987672 6.939943 43 H 6.625827 5.928433 7.431462 14.701737 6.849050 44 H 3.264253 3.971084 4.035028 10.905917 4.128828 45 H 2.521542 4.196624 2.733656 9.136829 3.756207 46 H 5.583377 6.871558 2.968420 9.613066 6.584724 47 H 6.623833 7.853599 3.464575 10.531413 7.699821 48 H 6.029634 6.830791 4.169460 11.308852 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339692 1.550136 0.000000 14 C 4.754984 2.547372 1.559962 0.000000 15 C 5.827255 3.914045 2.551046 1.534592 0.000000 16 C 5.435076 2.956867 2.518795 1.506664 2.483358 17 C 7.216329 4.762600 4.810632 3.914175 4.677903 18 C 6.680972 4.355722 4.268606 3.669743 4.344292 19 C 10.414846 8.933293 8.936884 8.922529 9.254907 20 C 7.408301 5.334122 5.287144 4.936554 5.475470 21 C 8.397421 6.367058 6.524178 6.143347 6.765250 22 C 9.284352 7.446942 7.594041 7.342821 7.879595 23 C 9.285520 7.636710 7.628368 7.536952 7.918398 24 C 8.402863 6.804512 6.607803 6.599984 6.859454 25 C 7.418394 5.607377 5.350820 5.237074 5.548806 26 C 3.205118 2.506573 1.523982 2.531169 3.006477 27 C 3.592949 3.568791 2.536969 3.623753 3.675400 28 C 4.221251 4.698808 3.806977 4.768880 4.683780 29 C 4.521306 5.054436 4.348115 5.121323 5.137397 30 C 4.214090 4.367924 3.843130 4.414488 4.679843 31 C 3.558428 3.090520 2.553830 3.112256 3.643499 32 H 3.132476 4.460901 5.181551 6.618764 7.568365 33 H 1.081515 2.856848 3.537779 4.810472 5.840030 34 H 4.349050 2.645333 1.931024 2.509585 3.071836 35 H 4.876842 2.762374 2.165310 1.092980 2.159899 36 H 8.138833 5.719169 5.868591 4.950109 5.679075 37 H 8.632772 6.514273 6.807178 6.304172 7.042525 38 H 10.123243 8.306629 8.554135 8.274254 8.860674 39 H 8.657823 7.269020 6.956985 7.080245 7.202136 40 H 6.865075 5.126940 4.638919 4.612762 4.771657 41 H 3.906430 3.820738 2.739675 3.875070 3.819044 42 H 5.344949 6.099457 5.431051 6.173111 6.106474 43 H 4.867172 5.044435 4.688197 5.085133 5.397035 44 H 2.736021 1.091208 2.188963 2.810530 4.234350 45 H 3.312022 1.091441 2.178587 2.765478 4.189009 46 H 6.001439 4.198232 2.769882 2.164881 1.091995 47 H 6.785697 4.710391 3.502150 2.169639 1.092015 48 H 5.788082 4.239787 2.812120 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737129 6.608793 5.702118 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024268 2.501929 3.721213 1.401048 22 C 5.973088 4.402283 3.774169 2.455047 2.421081 23 C 6.315440 5.195704 4.263963 1.438165 2.789794 24 C 5.539919 4.939362 3.765107 2.455000 2.421154 25 C 4.155710 3.758877 2.487238 3.722136 1.400448 26 C 3.861021 6.236333 5.758795 10.319573 6.777485 27 C 4.886736 7.252579 6.585413 10.596390 7.417760 28 C 6.136786 8.537793 7.935461 11.943670 8.799116 29 C 6.574813 8.974345 8.560616 12.967921 9.573780 30 C 5.854499 8.179368 7.946966 12.750294 9.092485 31 C 4.506599 6.814006 6.585674 11.490537 7.752111 32 H 6.802848 8.040689 7.145093 9.018894 7.253730 33 H 5.688115 7.593694 7.199310 11.311536 8.078163 34 H 2.489306 4.244968 3.229118 7.127218 3.829816 35 H 2.120823 4.259113 4.328721 9.803626 5.703622 36 H 3.488731 1.079879 2.209933 6.601516 2.936601 37 H 4.818108 2.734898 2.724664 4.588570 2.160818 38 H 6.861871 5.068421 4.649415 2.673560 3.405615 39 H 6.185301 5.879612 4.636445 2.673580 3.405812 40 H 3.776290 4.027400 2.685773 4.597581 2.150696 41 H 4.924927 7.180515 6.337256 9.863882 6.984222 42 H 7.639950 10.041088 9.638727 13.993002 10.647193 43 H 6.488304 8.720059 8.631044 13.624675 9.850637 44 H 3.342966 5.069743 4.941473 9.816871 6.063104 45 H 2.571680 3.923391 3.505856 8.053092 4.429534 46 H 2.756885 4.791173 4.174098 8.553889 5.068602 47 H 2.695074 4.494706 4.395834 9.426916 5.581215 48 H 3.437676 5.711733 5.399165 10.229306 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400020 0.000000 24 C 2.791601 2.429137 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038242 9.086636 9.048506 7.955366 6.740410 27 C 8.739095 9.657154 9.422631 8.215961 7.123588 28 C 10.121004 11.043042 10.790854 9.565840 8.493942 29 C 10.854807 11.875920 11.752465 10.585752 9.433720 30 C 10.305461 11.423961 11.461801 10.391239 9.153565 31 C 8.942506 10.082156 10.175665 9.154061 7.887090 32 H 8.053761 8.509287 8.218760 7.431149 6.914230 33 H 9.089983 10.064616 10.129388 9.234863 8.168253 34 H 5.155053 6.041608 5.872898 4.756717 3.573801 35 H 6.798201 8.069746 8.394605 7.545756 6.169691 36 H 2.924854 4.245392 5.261181 5.279988 4.283668 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149371 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145324 1.083807 41 H 8.326800 9.130194 8.762000 7.500255 6.509136 42 H 11.934106 12.945620 12.796046 11.609961 10.478156 43 H 11.013441 12.183995 12.307538 11.286106 10.016414 44 H 7.009694 8.170470 8.489853 7.732972 6.498115 45 H 5.364847 6.456181 6.741699 6.029246 4.846754 46 H 6.425396 7.411065 7.280360 6.125289 4.893893 47 H 6.780569 7.934231 8.075925 7.110757 5.798502 48 H 7.825676 8.926522 8.915933 7.805365 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391323 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533412 5.463450 6.245026 7.015353 7.070331 33 H 3.044874 3.539218 3.907248 3.884208 3.429555 34 H 3.199745 3.616811 5.002704 5.884061 5.638978 35 H 2.742981 4.022200 4.969740 5.021727 4.065984 36 H 7.287390 8.326570 9.605340 10.008514 9.167065 37 H 8.326587 9.166234 10.530202 11.147916 10.474852 38 H 10.060569 10.676099 12.062221 12.863705 12.365135 39 H 8.191976 8.270341 9.572089 10.686428 10.632198 40 H 5.930926 6.198298 7.549121 8.540838 8.353762 41 H 2.150785 1.082289 2.146932 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990515 4.917610 4.969254 4.035045 45 H 3.457250 4.471189 5.688347 6.113792 5.417555 46 H 3.347447 3.694207 4.800308 5.516606 5.289977 47 H 4.007615 4.731006 5.656724 5.990191 5.435506 48 H 2.667855 3.178199 3.938746 4.281061 3.910992 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434405 4.966559 4.925379 0.000000 35 H 2.796666 7.125219 4.720284 3.515150 0.000000 36 H 7.805795 8.861871 8.518139 5.285656 5.201925 37 H 9.093330 8.518726 9.255042 5.684077 6.805457 38 H 11.009721 9.277827 10.904907 7.065648 8.938843 39 H 9.467684 7.466531 9.520790 5.037298 8.088516 40 H 7.143575 6.520125 7.581348 2.783053 5.628324 41 H 3.371841 5.124890 4.128233 3.185748 4.516332 42 H 3.388286 7.773751 4.646224 6.937074 6.028486 43 H 2.134549 7.863591 3.942389 6.556769 4.534120 44 H 2.799705 5.165081 2.694315 3.631149 2.580004 45 H 4.099138 4.604479 3.798628 2.526101 3.094574 46 H 4.288480 7.319823 6.177223 2.624059 3.062932 47 H 4.442070 8.545883 6.759348 3.893955 2.514809 48 H 3.111703 7.776607 5.647125 3.725502 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709136 2.464189 0.000000 39 H 6.294401 4.960136 4.302289 0.000000 40 H 4.753684 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866617 10.172121 7.449912 5.536324 42 H 11.070724 12.231001 13.937748 11.671630 9.565947 43 H 9.655867 11.097127 13.091952 11.581319 9.260915 44 H 5.955782 7.009165 8.973075 8.261382 6.070421 45 H 4.829128 5.474665 7.277629 6.601005 4.538304 46 H 5.804362 6.861020 8.438277 6.353429 4.009278 47 H 5.388467 6.968858 8.867515 7.527531 5.133049 48 H 6.710682 8.105455 9.918227 8.070880 5.680712 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484836 5.966566 4.506735 0.000000 45 H 4.552399 7.169213 6.066719 1.778069 0.000000 46 H 3.522698 6.479613 6.126773 4.755427 4.377644 47 H 4.895987 6.910673 6.020154 4.915369 4.848561 48 H 3.518292 5.183609 4.622023 4.442272 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358965 0.0722492 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8910974360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000019 -0.000019 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 396. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3203 435. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000071 -0.000002851 -0.000001265 2 9 -0.000000877 -0.000001402 -0.000000298 3 9 0.000001160 0.000002891 0.000000832 4 8 0.000000466 0.000000845 0.000000215 5 7 -0.000001385 0.000000819 0.000000688 6 7 -0.000002151 0.000001166 0.000000904 7 7 -0.000002954 0.000002320 0.000001643 8 7 0.000000438 -0.000001102 -0.000000526 9 7 0.000001410 0.000001249 0.000000287 10 6 -0.000002783 0.000002153 0.000001964 11 6 -0.000002569 0.000001293 0.000001241 12 6 -0.000001987 -0.000000450 0.000000467 13 6 0.000000061 0.000000513 -0.000000212 14 6 0.000000267 -0.000001260 -0.000000623 15 6 0.000002109 -0.000000805 -0.000000818 16 6 0.000000503 -0.000001612 -0.000000922 17 6 0.000000162 -0.000002617 -0.000001169 18 6 0.000000508 -0.000001511 -0.000000699 19 6 0.000000562 0.000001048 -0.000000541 20 6 0.000000700 -0.000000936 -0.000000630 21 6 0.000000147 -0.000001560 -0.000000585 22 6 0.000000972 -0.000001112 -0.000000510 23 6 0.000001048 0.000000198 -0.000000179 24 6 0.000001479 0.000000502 0.000000639 25 6 0.000001098 0.000000309 -0.000000244 26 6 -0.000000185 0.000000395 0.000000335 27 6 0.000000511 0.000001537 0.000000301 28 6 0.000000478 0.000001760 0.000000909 29 6 0.000000032 0.000001203 0.000000435 30 6 -0.000000412 0.000000127 0.000000058 31 6 -0.000000484 -0.000000295 0.000000353 32 1 -0.000002790 0.000002957 0.000001946 33 1 -0.000002597 0.000000667 0.000001037 34 1 0.000000548 0.000000506 0.000000106 35 1 0.000000075 -0.000001756 -0.000000793 36 1 0.000000055 -0.000003199 -0.000001342 37 1 -0.000000301 -0.000002228 -0.000000888 38 1 0.000000048 -0.000001243 -0.000000633 39 1 0.000001720 0.000001633 0.000000124 40 1 0.000001496 0.000000579 -0.000000236 41 1 0.000000892 0.000002011 0.000000560 42 1 0.000000104 0.000001525 0.000000579 43 1 -0.000000774 -0.000000458 0.000000012 44 1 -0.000001775 -0.000000855 0.000000113 45 1 -0.000001410 -0.000000539 0.000000155 46 1 0.000002185 -0.000000209 -0.000000735 47 1 0.000002217 -0.000001635 -0.000001303 48 1 0.000001910 -0.000000573 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003199 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000668 RMS 0.000000112 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 45 DE= -4.14D-11 DEPred=-5.86D-11 R= 7.06D-01 Trust test= 7.06D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00088 0.00275 0.00314 0.00373 0.00688 Eigenvalues --- 0.00792 0.00953 0.01261 0.01377 0.01633 Eigenvalues --- 0.01784 0.01841 0.01880 0.02064 0.02102 Eigenvalues --- 0.02147 0.02155 0.02171 0.02196 0.02205 Eigenvalues --- 0.02210 0.02214 0.02232 0.02237 0.02244 Eigenvalues --- 0.02251 0.02269 0.02276 0.02294 0.02440 Eigenvalues --- 0.02489 0.02627 0.03106 0.03838 0.04484 Eigenvalues --- 0.04837 0.04939 0.05260 0.05453 0.05569 Eigenvalues --- 0.05665 0.05926 0.06728 0.07028 0.07859 Eigenvalues --- 0.08474 0.08568 0.08789 0.09492 0.13072 Eigenvalues --- 0.14398 0.15636 0.15920 0.15964 0.15982 Eigenvalues --- 0.15993 0.16001 0.16005 0.16010 0.16012 Eigenvalues --- 0.16034 0.16075 0.16378 0.17754 0.17965 Eigenvalues --- 0.19031 0.20236 0.21577 0.22005 0.22225 Eigenvalues --- 0.22931 0.22999 0.23232 0.23655 0.24060 Eigenvalues --- 0.24657 0.24714 0.24831 0.24984 0.25084 Eigenvalues --- 0.25199 0.25308 0.25946 0.26049 0.27560 Eigenvalues --- 0.28988 0.29367 0.30291 0.30517 0.31142 Eigenvalues --- 0.33279 0.34080 0.34438 0.34557 0.34595 Eigenvalues --- 0.34658 0.34901 0.35026 0.35405 0.35485 Eigenvalues --- 0.35497 0.35498 0.35549 0.35590 0.35607 Eigenvalues --- 0.35763 0.35824 0.36111 0.36690 0.38355 Eigenvalues --- 0.39327 0.39368 0.40049 0.41927 0.42577 Eigenvalues --- 0.43020 0.43959 0.45816 0.45848 0.46517 Eigenvalues --- 0.46912 0.47025 0.47172 0.47610 0.47900 Eigenvalues --- 0.48074 0.49217 0.50361 0.51609 0.52998 Eigenvalues --- 0.53335 0.53668 0.54229 0.56253 0.60171 Eigenvalues --- 0.64692 0.68164 1.30685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.83913110D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68851 0.31149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56910 R12 2.49572 -0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.092558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947527 6.664971 2 9 0 -2.011435 10.803165 2.889713 3 9 0 2.350521 9.529330 -0.057319 4 8 0 1.107021 8.410685 4.442314 5 7 0 1.134138 11.170771 5.057476 6 7 0 2.182756 10.901518 5.860801 7 7 0 2.701603 12.555773 4.412622 8 7 0 -0.483077 7.355951 6.490680 9 7 0 3.712707 4.224907 12.039295 10 6 0 3.095461 11.756185 5.439173 11 6 0 1.462073 12.153103 4.199053 12 6 0 -0.086758 10.392973 5.137943 13 6 0 -0.044989 9.172825 4.182739 14 6 0 -1.330254 8.307989 4.366147 15 6 0 -1.303607 7.079409 3.446990 16 6 0 -1.463268 7.860868 5.798776 17 6 0 -2.194699 7.255970 8.035855 18 6 0 -0.876005 7.013148 7.769683 19 6 0 2.938087 4.698211 11.320445 20 6 0 0.107470 6.424421 8.696816 21 6 0 -0.142993 6.371971 10.074296 22 6 0 0.779604 5.803758 10.938388 23 6 0 1.975767 5.285704 10.427636 24 6 0 2.242402 5.340196 9.055297 25 6 0 1.310169 5.907498 8.199260 26 6 0 0.061123 9.664453 2.744142 27 6 0 1.175340 9.353114 1.965871 28 6 0 1.265913 9.842402 0.671860 29 6 0 0.286740 10.640929 0.103434 30 6 0 -0.829754 10.957569 0.870871 31 6 0 -0.920161 10.467491 2.162850 32 1 0 4.075913 11.808988 5.890748 33 1 0 0.774346 12.537250 3.458015 34 1 0 0.973658 7.975165 5.303821 35 1 0 -2.195498 8.928293 4.118795 36 1 0 -2.751212 7.051478 8.938415 37 1 0 -1.057086 6.792517 10.479356 38 1 0 0.584398 5.766287 12.004022 39 1 0 3.171388 4.937439 8.667830 40 1 0 1.505806 5.947193 7.133996 41 1 0 1.965632 8.736288 2.373688 42 1 0 0.400118 11.002530 -0.911412 43 1 0 -1.629011 11.578386 0.483641 44 1 0 -0.935044 11.038176 4.903727 45 1 0 -0.171285 10.052961 6.171621 46 1 0 -0.415691 6.478952 3.655578 47 1 0 -2.191485 6.465246 3.611225 48 1 0 -1.283149 7.386044 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828336 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455301 3.837833 5.507726 2.827937 0.000000 6 N 5.987662 5.140844 6.077433 3.061627 1.348120 7 N 7.641815 5.253914 5.409527 4.441320 2.188839 8 N 2.555507 5.214032 7.458495 2.799407 4.384325 9 N 9.343822 12.639389 13.278574 9.056736 10.180365 10 C 7.260444 5.786915 5.977060 4.017461 2.082112 11 C 6.584023 3.949932 5.078408 3.767084 1.345142 12 C 4.072480 2.987838 5.803185 2.416293 1.449838 13 C 4.022180 2.863012 4.882996 1.405476 2.479373 14 C 2.842632 2.978216 5.882757 2.440626 3.840140 15 C 3.723277 3.831180 5.624495 2.928155 5.027475 16 C 1.734116 4.173757 7.184887 2.957815 4.272177 17 C 1.716956 6.252916 9.556498 5.014804 5.939491 18 C 2.539531 6.282320 8.831965 4.117874 5.355611 19 C 8.188708 11.525862 12.374913 8.027700 9.185480 20 C 3.984514 7.575329 9.555449 4.800534 6.068498 21 C 4.696659 8.645507 10.901200 6.118669 7.058897 22 C 6.071681 9.877507 11.715513 7.007300 7.969670 23 C 6.755360 10.156794 11.317380 6.807666 8.011303 24 C 6.293536 9.271116 10.029971 5.656555 7.155867 25 C 4.977568 7.949334 9.075853 4.519055 6.132196 26 C 5.240838 2.369252 3.620467 2.355764 2.961734 27 C 6.417438 3.621003 2.346359 2.650587 3.586585 28 C 7.575756 4.072216 1.343909 4.036258 4.584272 29 C 7.801880 3.615422 2.349614 4.946991 5.053845 30 C 6.868982 2.344341 3.607707 4.795093 4.629254 31 C 5.549120 1.353472 4.062838 3.679113 3.618509 32 H 8.065813 6.861027 6.599493 4.739277 3.123412 33 H 6.731884 3.330254 4.887687 4.255355 2.134242 34 H 4.165475 4.768258 5.749174 0.974504 3.209101 35 H 2.834441 2.249371 6.202215 3.358453 4.122657 36 H 2.452820 7.156062 10.634410 6.078514 6.864853 37 H 4.417724 8.637058 11.407167 6.614205 7.305296 38 H 6.771091 10.732154 12.757571 8.027789 8.818455 39 H 7.120634 9.729082 9.893812 5.846370 7.485952 40 H 4.918538 7.346114 8.078383 3.670555 5.633456 41 H 6.582491 4.511687 2.585894 2.263282 3.717634 42 H 8.834338 4.505982 2.589182 5.989970 6.016204 43 H 7.291890 2.556638 4.508652 5.761188 5.359208 44 H 4.094743 2.295670 6.138691 3.359559 2.079119 45 H 3.531319 3.836650 6.740430 2.705853 2.048157 46 H 4.207400 4.672447 5.544577 2.582479 5.136190 47 H 3.481069 4.401198 6.593682 3.918620 5.940823 48 H 4.619243 3.528186 4.881582 3.307368 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480453 6.441946 0.000000 9 N 9.224515 11.339833 7.628576 0.000000 10 C 1.319566 1.359512 5.768333 10.033083 0.000000 11 C 2.201648 1.320678 5.661080 11.375018 2.088874 12 C 2.435536 3.602604 3.348204 10.005480 3.474997 13 C 3.281330 4.363594 2.969772 10.016369 4.256149 14 C 4.615368 5.856765 2.477443 10.048891 5.712126 15 C 5.708742 6.853081 3.164458 10.350812 6.722561 16 C 4.747935 6.427262 1.301709 8.885663 6.007063 17 C 6.097786 8.074001 2.308075 7.753214 7.414882 18 C 5.302760 7.402015 1.381215 6.860040 6.610614 19 C 8.298148 10.464953 6.488034 1.157928 9.188532 20 C 5.691589 7.916900 2.466481 5.385886 6.925895 21 C 6.609042 8.853569 3.731779 4.830893 7.807798 22 C 7.330612 9.584853 4.877066 3.508256 8.428282 23 C 7.241284 9.463675 5.082466 2.596092 8.246551 24 C 6.413787 8.592430 4.250737 3.508548 7.414107 25 C 5.583013 7.776521 2.869320 4.832098 6.709134 26 C 3.968025 4.256253 4.434172 11.372009 4.565714 27 C 4.310792 4.309652 5.216599 11.584931 4.639553 28 C 5.374704 4.839100 6.565065 12.913622 5.453172 29 C 6.067130 5.297858 7.223615 13.977388 6.132114 30 C 5.829045 5.250594 6.683868 13.809286 6.075729 31 C 4.846784 4.747585 5.348162 12.568910 5.340435 32 H 2.099629 2.152039 6.401082 9.770099 1.080738 33 H 3.229956 2.150799 6.133842 12.303145 3.150019 34 H 3.214916 4.976143 1.978418 8.181286 4.337796 35 H 5.108552 6.101356 3.321217 10.943630 6.142850 36 H 6.974135 8.972918 3.350902 7.706310 8.280250 37 H 6.979363 9.173229 4.068965 5.637106 8.202749 38 H 8.164833 10.402357 5.836392 3.487609 9.234801 39 H 6.665362 8.738794 4.893291 3.488195 7.544885 40 H 5.159905 7.246319 2.520736 5.647888 6.256502 41 H 4.110393 4.391739 4.985091 10.808737 4.448988 42 H 7.003633 6.004559 8.298707 14.987669 6.939942 43 H 6.625826 5.928440 7.431463 14.701726 6.849054 44 H 3.264253 3.971081 4.035031 10.905896 4.128827 45 H 2.521541 4.196622 2.733656 9.136805 3.756206 46 H 5.583371 6.871564 2.968413 9.613070 6.584724 47 H 6.623828 7.853603 3.464575 10.531428 7.699820 48 H 6.029627 6.830795 4.169456 11.308854 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754988 2.547372 1.559963 0.000000 15 C 5.827260 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956862 2.518794 1.506664 2.483359 17 C 7.216296 4.762572 4.810622 3.914175 4.677916 18 C 6.680953 4.355707 4.268602 3.669743 4.344297 19 C 10.414809 8.933272 8.936877 8.922528 9.254911 20 C 7.408279 5.334107 5.287141 4.936554 5.475474 21 C 8.397392 6.367040 6.524173 6.143348 6.765256 22 C 9.284319 7.446921 7.594035 7.342821 7.879601 23 C 9.285488 7.636692 7.628362 7.536952 7.918403 24 C 8.402840 6.804499 6.607801 6.599985 6.859458 25 C 7.418376 5.607366 5.350818 5.237075 5.548809 26 C 3.205122 2.506570 1.523981 2.531171 3.006482 27 C 3.592945 3.568787 2.536968 3.623756 3.675408 28 C 4.221245 4.698802 3.806976 4.768885 4.683792 29 C 4.521302 5.054430 4.348114 5.121327 5.137411 30 C 4.214092 4.367919 3.843128 4.414491 4.679856 31 C 3.558433 3.090516 2.553828 3.112257 3.643508 32 H 3.132476 4.460902 5.181552 6.618764 7.568362 33 H 1.081515 2.856848 3.537780 4.810476 5.840037 34 H 4.349048 2.645334 1.931024 2.509584 3.071830 35 H 4.876850 2.762378 2.165311 1.092980 2.159899 36 H 8.138790 5.719134 5.868578 4.950109 5.679093 37 H 8.632743 6.514255 6.807172 6.304173 7.042532 38 H 10.123204 8.306607 8.554127 8.274254 8.860680 39 H 8.657802 7.269008 6.956984 7.080245 7.202138 40 H 6.865065 5.126933 4.638920 4.612763 4.771659 41 H 3.906424 3.820735 2.739676 3.875074 3.819051 42 H 5.344943 6.099450 5.431050 6.173116 6.106490 43 H 4.867175 5.044430 4.688196 5.085136 5.397047 44 H 2.736018 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765478 4.189007 46 H 6.001445 4.198233 2.769886 2.164881 1.091995 47 H 6.785702 4.710391 3.502151 2.169639 1.092015 48 H 5.788087 4.239786 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758793 10.319567 6.777483 27 C 4.886738 7.252577 6.585415 10.596389 7.417763 28 C 6.136788 8.537791 7.935464 11.943669 8.799119 29 C 6.574814 8.974340 8.560616 12.967917 9.573781 30 C 5.854498 8.179358 7.946962 12.750286 9.092482 31 C 4.506596 6.813993 6.585668 11.490528 7.752106 32 H 6.802840 8.040649 7.145066 9.018837 7.253696 33 H 5.688112 7.593665 7.199294 11.311503 8.078144 34 H 2.489307 4.244966 3.229119 7.127214 3.829817 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734895 2.724664 4.588568 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685774 4.597580 2.150696 41 H 4.924931 7.180517 6.337261 9.863884 6.984228 42 H 7.639952 10.041083 9.638727 13.993000 10.647194 43 H 6.488303 8.720047 8.631039 13.624666 9.850633 44 H 3.342966 5.069718 4.941462 9.816852 6.063093 45 H 2.571673 3.923357 3.505837 8.053070 4.429516 46 H 2.756884 4.791185 4.174101 8.553892 5.068604 47 H 2.695078 4.494731 4.395846 9.426930 5.581227 48 H 3.437677 5.711745 5.399168 10.229307 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086630 9.048502 7.955367 6.740411 27 C 8.739094 9.657153 9.422632 8.215966 7.123594 28 C 10.121003 11.043040 10.790856 9.565846 8.493950 29 C 10.854803 11.875915 11.752464 10.585756 9.433726 30 C 10.305454 11.423953 11.461796 10.391239 9.153566 31 C 8.942497 10.082147 10.175658 9.154059 7.887088 32 H 8.053719 8.509237 8.218711 7.431111 6.914199 33 H 9.089958 10.064587 10.129361 9.234844 8.168238 34 H 5.155053 6.041607 5.872896 4.756716 3.573802 35 H 6.798201 8.069746 8.394604 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326804 9.130196 8.762005 7.500263 6.509146 42 H 11.934103 12.945616 12.796045 11.609966 10.478162 43 H 11.013432 12.183985 12.307531 11.286104 10.016413 44 H 7.009679 8.170452 8.489838 7.732961 6.498106 45 H 5.364826 6.456159 6.741680 6.029231 4.846740 46 H 6.425399 7.411069 7.280364 6.125292 4.893895 47 H 6.780583 7.934246 8.075939 7.110768 5.798512 48 H 7.825680 8.926525 8.915935 7.805366 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533416 5.463451 6.245026 7.015354 7.070336 33 H 3.044875 3.539211 3.907237 3.884200 3.429554 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022201 4.969740 5.021728 4.065985 36 H 7.287379 8.326566 9.605336 10.008506 9.167051 37 H 8.326581 9.166232 10.530199 11.147910 10.474842 38 H 10.060561 10.676095 12.062216 12.863698 12.365124 39 H 8.191977 8.270348 9.572097 10.686434 10.632200 40 H 5.930931 6.198308 7.549133 8.540848 8.353768 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746502 3.990508 4.917599 4.969242 4.035035 45 H 3.457249 4.471188 5.688343 6.113787 5.417550 46 H 3.347459 3.694224 4.800329 5.516628 5.289995 47 H 4.007618 4.731013 5.656735 5.990202 5.435514 48 H 2.667858 3.178203 3.938756 4.281076 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376330 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966555 4.925377 0.000000 35 H 2.796666 7.125223 4.720293 3.515151 0.000000 36 H 7.805779 8.861818 8.518100 5.285653 5.201921 37 H 9.093319 8.518685 9.255016 5.684078 6.805457 38 H 11.009709 9.277771 10.904872 7.065646 8.938842 39 H 9.467683 7.466495 9.520772 5.037297 8.088516 40 H 7.143578 6.520104 7.581340 2.783055 5.628325 41 H 3.371842 5.124888 4.128224 3.185750 4.516333 42 H 3.388286 7.773752 4.646214 6.937074 6.028487 43 H 2.134549 7.863596 3.942391 6.556769 4.534121 44 H 2.799698 5.165080 2.694312 3.631151 2.580013 45 H 4.099134 4.604478 3.798626 2.526105 3.094577 46 H 4.288493 7.319820 6.177231 2.624052 3.062932 47 H 4.442074 8.545881 6.759353 3.893953 2.514805 48 H 3.111714 7.776604 5.647133 3.725492 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866619 10.172121 7.449922 5.536337 42 H 11.070717 12.230995 13.937741 11.671638 9.565958 43 H 9.655850 11.097115 13.091939 11.581320 9.260920 44 H 5.955749 7.009148 8.973055 8.261372 6.070417 45 H 4.829086 5.474643 7.277605 6.600992 4.538296 46 H 5.804379 6.861025 8.438281 6.353430 4.009278 47 H 5.388499 6.968873 8.867531 7.527540 5.133055 48 H 6.710699 8.105460 9.918230 8.070879 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966553 4.506726 0.000000 45 H 4.552399 7.169207 6.066713 1.778070 0.000000 46 H 3.522713 6.479636 6.126790 4.755431 4.377642 47 H 4.895994 6.910687 6.020163 4.915374 4.848560 48 H 3.518291 5.183626 4.622041 4.442277 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924824751 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000006 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2266 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2099 289. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000003 -0.000003005 -0.000001196 2 9 -0.000001052 -0.000001304 -0.000000307 3 9 0.000000934 0.000002869 0.000000963 4 8 0.000000309 0.000000919 0.000000203 5 7 -0.000002014 0.000000736 0.000001038 6 7 -0.000002172 0.000001458 0.000001151 7 7 -0.000002986 0.000002327 0.000001745 8 7 0.000000787 -0.000000790 -0.000000429 9 7 0.000001296 0.000001186 0.000000160 10 6 -0.000002640 0.000002099 0.000001575 11 6 -0.000002320 0.000001101 0.000001024 12 6 -0.000001342 -0.000000047 0.000000389 13 6 0.000000083 -0.000000195 0.000000066 14 6 0.000000471 -0.000001189 -0.000000653 15 6 0.000001853 -0.000000896 -0.000000945 16 6 0.000000356 -0.000001392 -0.000000711 17 6 0.000000176 -0.000002705 -0.000001146 18 6 0.000000435 -0.000001464 -0.000000819 19 6 0.000001320 0.000000692 0.000000179 20 6 0.000000593 -0.000000898 -0.000000515 21 6 0.000000163 -0.000001394 -0.000000675 22 6 0.000000086 -0.000000779 -0.000000378 23 6 0.000000951 0.000000201 -0.000000219 24 6 0.000001441 0.000000778 -0.000000393 25 6 0.000001205 0.000000187 -0.000000298 26 6 0.000000026 0.000000447 0.000000176 27 6 0.000000449 0.000001500 0.000000474 28 6 0.000000705 0.000001837 0.000000459 29 6 -0.000000041 0.000001163 0.000000570 30 6 -0.000000459 0.000000118 0.000000138 31 6 -0.000000411 -0.000000256 -0.000000065 32 1 -0.000002817 0.000002929 0.000002004 33 1 -0.000002613 0.000000802 0.000001068 34 1 0.000000507 0.000000561 0.000000096 35 1 0.000000137 -0.000001805 -0.000000741 36 1 0.000000015 -0.000003370 -0.000001406 37 1 -0.000000255 -0.000002313 -0.000000865 38 1 0.000000031 -0.000001324 -0.000000511 39 1 0.000001875 0.000001563 0.000000132 40 1 0.000001533 0.000000574 -0.000000166 41 1 0.000000869 0.000002003 0.000000619 42 1 0.000000131 0.000001484 0.000000562 43 1 -0.000000803 -0.000000468 0.000000041 44 1 -0.000001832 -0.000000950 0.000000237 45 1 -0.000001492 -0.000000577 0.000000187 46 1 0.000002269 -0.000000203 -0.000000709 47 1 0.000002305 -0.000001609 -0.000001308 48 1 0.000001944 -0.000000602 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003370 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000093 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= -4.55D-13 DEPred=-3.09D-11 R= 1.47D-02 Trust test= 1.47D-02 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00049 0.00209 0.00275 0.00389 0.00691 Eigenvalues --- 0.00788 0.00970 0.01193 0.01531 0.01662 Eigenvalues --- 0.01742 0.01812 0.01884 0.02082 0.02105 Eigenvalues --- 0.02144 0.02152 0.02163 0.02196 0.02205 Eigenvalues --- 0.02211 0.02212 0.02232 0.02236 0.02245 Eigenvalues --- 0.02263 0.02270 0.02283 0.02331 0.02416 Eigenvalues --- 0.02494 0.02531 0.03070 0.03794 0.04486 Eigenvalues --- 0.04855 0.05002 0.05221 0.05509 0.05576 Eigenvalues --- 0.05675 0.05948 0.06755 0.06969 0.07657 Eigenvalues --- 0.08418 0.08611 0.09221 0.09725 0.13003 Eigenvalues --- 0.14689 0.15657 0.15893 0.15968 0.15988 Eigenvalues --- 0.15992 0.16000 0.16005 0.16008 0.16010 Eigenvalues --- 0.16024 0.16063 0.16414 0.17668 0.18004 Eigenvalues --- 0.18852 0.19932 0.21779 0.22003 0.22561 Eigenvalues --- 0.22884 0.22982 0.23377 0.23751 0.24100 Eigenvalues --- 0.24656 0.24728 0.24835 0.25034 0.25085 Eigenvalues --- 0.25206 0.25481 0.25765 0.26020 0.28143 Eigenvalues --- 0.28741 0.29381 0.30495 0.30657 0.31405 Eigenvalues --- 0.33258 0.34119 0.34417 0.34566 0.34605 Eigenvalues --- 0.34674 0.34923 0.35034 0.35428 0.35480 Eigenvalues --- 0.35496 0.35514 0.35551 0.35611 0.35654 Eigenvalues --- 0.35778 0.35842 0.36114 0.36971 0.38280 Eigenvalues --- 0.38786 0.39311 0.39802 0.42058 0.42577 Eigenvalues --- 0.42952 0.43977 0.45821 0.45862 0.46638 Eigenvalues --- 0.46888 0.47023 0.47271 0.47639 0.48033 Eigenvalues --- 0.48081 0.49384 0.50374 0.52331 0.53059 Eigenvalues --- 0.53657 0.54151 0.54862 0.56300 0.60219 Eigenvalues --- 0.64676 0.68316 1.30679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.30910903D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04108 0.95892 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56910 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 -0.00000 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2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 -0.00000 0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 -0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 -0.00000 0.00000 -0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 -0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 -0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 0.00000 2.12954 A68 2.04666 -0.00000 -0.00000 0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 -0.00000 0.00000 2.08792 A70 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 0.00000 2.10034 A72 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 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-2.98088 0.00000 0.00000 -0.00000 0.00000 -2.98088 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 -0.00000 -0.00001 0.00000 -0.00000 3.08473 D10 -0.00745 -0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 0.00000 -3.14032 D12 -3.07922 0.00000 0.00001 -0.00001 0.00000 -3.07921 D13 0.07109 0.00000 0.00001 -0.00001 0.00000 0.07110 D14 -1.57196 -0.00000 0.00000 0.00000 0.00000 -1.57196 D15 2.57304 0.00000 -0.00000 0.00000 0.00000 2.57304 D16 0.52041 -0.00000 0.00000 -0.00000 -0.00000 0.52041 D17 1.49293 -0.00000 -0.00001 0.00000 -0.00000 1.49292 D18 -0.64526 -0.00000 -0.00001 0.00000 -0.00001 -0.64526 D19 -2.69789 -0.00000 -0.00001 0.00000 -0.00001 -2.69790 D20 -0.00318 0.00000 0.00000 -0.00000 0.00000 -0.00318 D21 3.13164 -0.00000 -0.00000 0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 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0.00000 0.00000 -0.01134 D80 3.11194 0.00000 -0.00000 0.00000 -0.00000 3.11194 D81 -3.13253 0.00000 0.00000 -0.00000 0.00000 -3.13253 D82 0.00121 0.00000 0.00000 -0.00000 -0.00000 0.00121 D83 0.00792 0.00000 0.00000 -0.00000 0.00000 0.00792 D84 -3.14153 -0.00000 0.00000 -0.00000 -0.00000 -3.14153 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D87 -3.11653 -0.00000 -0.00000 0.00000 -0.00000 -3.11653 D88 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13870 0.00000 0.00000 -0.00000 0.00000 3.13870 D90 0.00094 0.00000 0.00000 -0.00000 0.00000 0.00094 D91 0.00628 0.00000 0.00000 -0.00000 0.00000 0.00628 D92 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D94 0.00305 -0.00000 -0.00000 0.00000 -0.00000 0.00305 D95 -0.00430 -0.00000 -0.00000 0.00000 0.00000 -0.00430 D96 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.634191D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947513 6.664968 2 9 0 -2.011433 10.803172 2.889714 3 9 0 2.350517 9.529323 -0.057320 4 8 0 1.107018 8.410683 4.442313 5 7 0 1.134143 11.170766 5.057478 6 7 0 2.182761 10.901509 5.860802 7 7 0 2.701613 12.555761 4.412621 8 7 0 -0.483080 7.355954 6.490681 9 7 0 3.712713 4.224925 12.039298 10 6 0 3.095469 11.756171 5.439172 11 6 0 1.462082 12.153095 4.199053 12 6 0 -0.086755 10.392972 5.137946 13 6 0 -0.044990 9.172825 4.182740 14 6 0 -1.330258 8.307993 4.366148 15 6 0 -1.303617 7.079415 3.446987 16 6 0 -1.463271 7.860868 5.798776 17 6 0 -2.194704 7.255956 8.035851 18 6 0 -0.876008 7.013144 7.769682 19 6 0 2.938092 4.698226 11.320447 20 6 0 0.107470 6.424422 8.696815 21 6 0 -0.143001 6.371958 10.074293 22 6 0 0.779598 5.803750 10.938386 23 6 0 1.975770 5.285714 10.427638 24 6 0 2.242413 5.340220 9.055300 25 6 0 1.310178 5.907518 8.199263 26 6 0 0.061122 9.664454 2.744143 27 6 0 1.175337 9.353111 1.965871 28 6 0 1.265910 9.842399 0.671860 29 6 0 0.286739 10.640929 0.103435 30 6 0 -0.829752 10.957573 0.870872 31 6 0 -0.920160 10.467496 2.162851 32 1 0 4.075923 11.808970 5.890744 33 1 0 0.774355 12.537245 3.458016 34 1 0 0.973655 7.975162 5.303820 35 1 0 -2.195500 8.928301 4.118800 36 1 0 -2.751218 7.051458 8.938409 37 1 0 -1.057102 6.792489 10.479352 38 1 0 0.584386 5.766267 12.004019 39 1 0 3.171406 4.937477 8.667835 40 1 0 1.505821 5.947224 7.134000 41 1 0 1.965627 8.736283 2.373687 42 1 0 0.400118 11.002529 -0.911411 43 1 0 -1.629008 11.578393 0.483643 44 1 0 -0.935040 11.038178 4.903732 45 1 0 -0.171282 10.052959 6.171623 46 1 0 -0.415700 6.478957 3.655570 47 1 0 -2.191495 6.465252 3.611225 48 1 0 -1.283164 7.386052 2.398815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828346 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660499 4.226027 4.800453 0.000000 5 N 5.455314 3.837835 5.507727 2.827936 0.000000 6 N 5.987674 5.140846 6.077434 3.061625 1.348120 7 N 7.641828 5.253915 5.409525 4.441316 2.188839 8 N 2.555507 5.214032 7.458493 2.799406 4.384320 9 N 9.343822 12.639386 13.278569 9.056732 10.180351 10 C 7.260456 5.786916 5.977058 4.017457 2.082112 11 C 6.584036 3.949933 5.078406 3.767080 1.345142 12 C 4.072492 2.987841 5.803186 2.416293 1.449838 13 C 4.022185 2.863013 4.882996 1.405476 2.479373 14 C 2.842633 2.978217 5.882756 2.440627 3.840140 15 C 3.723271 3.831178 5.624492 2.928158 5.027475 16 C 1.734116 4.173761 7.184886 2.957816 4.272179 17 C 1.716956 6.252923 9.556498 5.014806 5.939500 18 C 2.539532 6.282323 8.831963 4.117874 5.355611 19 C 8.188708 11.525859 12.374908 8.027696 9.185466 20 C 3.984514 7.575329 9.555446 4.800533 6.068493 21 C 4.696658 8.645512 10.901201 6.118672 7.058902 22 C 6.071681 9.877510 11.715513 7.007301 7.969670 23 C 6.755360 10.156792 11.317376 6.807663 8.011291 24 C 6.293536 9.271111 10.029961 5.656546 7.155844 25 C 4.977569 7.949329 9.075844 4.519046 6.132175 26 C 5.240843 2.369252 3.620467 2.355763 2.961734 27 C 6.417440 3.621003 2.346359 2.650586 3.586586 28 C 7.575759 4.072216 1.343909 4.036257 4.584274 29 C 7.801885 3.615422 2.349614 4.946991 5.053847 30 C 6.868989 2.344340 3.607707 4.795093 4.629255 31 C 5.549127 1.353472 4.062838 3.679113 3.618510 32 H 8.065825 6.861028 6.599491 4.739272 3.123412 33 H 6.731898 3.330254 4.887685 4.255352 2.134242 34 H 4.165478 4.768259 5.749173 0.974504 3.209100 35 H 2.834443 2.249372 6.202215 3.358454 4.122655 36 H 2.452820 7.156071 10.634409 6.078516 6.864864 37 H 4.417723 8.637067 11.407172 6.614212 7.305311 38 H 6.771089 10.732158 12.757574 8.027794 8.818461 39 H 7.120636 9.729074 9.893798 5.846357 7.485920 40 H 4.918540 7.346106 8.078368 3.670539 5.633425 41 H 6.582492 4.511687 2.585895 2.263280 3.717635 42 H 8.834343 4.505982 2.589182 5.989970 6.016206 43 H 7.291897 2.556637 4.508652 5.761188 5.359210 44 H 4.094755 2.295674 6.138694 3.359559 2.079119 45 H 3.531332 3.836652 6.740430 2.705852 2.048157 46 H 4.207395 4.672444 5.544569 2.582479 5.136188 47 H 3.481057 4.401199 6.593680 3.918621 5.940823 48 H 4.619237 3.528182 4.881583 3.307374 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480448 6.441940 0.000000 9 N 9.224497 11.339813 7.628576 0.000000 10 C 1.319566 1.359512 5.768327 10.033062 0.000000 11 C 2.201648 1.320678 5.661075 11.375002 2.088874 12 C 2.435536 3.602603 3.348200 10.005470 3.474997 13 C 3.281329 4.363592 2.969770 10.016364 4.256147 14 C 4.615367 5.856763 2.477444 10.048892 5.712125 15 C 5.708742 6.853078 3.164463 10.350821 6.722559 16 C 4.747936 6.427263 1.301709 8.885663 6.007064 17 C 6.097794 8.074011 2.308075 7.753214 7.414891 18 C 5.302760 7.402015 1.381215 6.860040 6.610613 19 C 8.298131 10.464934 6.488034 1.157928 9.188513 20 C 5.691582 7.916894 2.466481 5.385885 6.925888 21 C 6.609048 8.853575 3.731780 4.830893 7.807804 22 C 7.330612 9.584853 4.877067 3.508256 8.428282 23 C 7.241270 9.463660 5.082467 2.596092 8.246535 24 C 6.413759 8.592402 4.250737 3.508548 7.414076 25 C 5.582987 7.776495 2.869319 4.832097 6.709106 26 C 3.968025 4.256251 4.434171 11.372005 4.565712 27 C 4.310792 4.309649 5.216597 11.584926 4.639550 28 C 5.374704 4.839098 6.565063 12.913617 5.453171 29 C 6.067131 5.297856 7.223613 13.977383 6.132114 30 C 5.829046 5.250593 6.683867 13.809282 6.075729 31 C 4.846785 4.747584 5.348162 12.568906 5.340434 32 H 2.099629 2.152039 6.401076 9.770075 1.080738 33 H 3.229956 2.150799 6.133838 12.303130 3.150019 34 H 3.214914 4.976139 1.978417 8.181283 4.337793 35 H 5.108551 6.101354 3.321216 10.943629 6.142848 36 H 6.974146 8.972930 3.350902 7.706309 8.280262 37 H 6.979381 9.173247 4.068967 5.637105 8.202768 38 H 8.164841 10.402365 5.836393 3.487609 9.234809 39 H 6.665323 8.738753 4.893291 3.488195 7.544841 40 H 5.159866 7.246281 2.520736 5.647887 6.256460 41 H 4.110391 4.391735 4.985088 10.808732 4.448985 42 H 7.003634 6.004559 8.298705 14.987664 6.939942 43 H 6.625828 5.928440 7.431463 14.701722 6.849055 44 H 3.264253 3.971083 4.035027 10.905885 4.128828 45 H 2.521541 4.196622 2.733651 9.136794 3.756206 46 H 5.583369 6.871558 2.968420 9.613083 6.584720 47 H 6.623827 7.853600 3.464578 10.531436 7.699818 48 H 6.029629 6.830794 4.169461 11.308864 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339692 1.550136 0.000000 14 C 4.754985 2.547372 1.559963 0.000000 15 C 5.827257 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956864 2.518795 1.506664 2.483359 17 C 7.216305 4.762580 4.810625 3.914175 4.677913 18 C 6.680954 4.355708 4.268602 3.669744 4.344299 19 C 10.414794 8.933262 8.936872 8.922528 9.254920 20 C 7.408274 5.334103 5.287139 4.936555 5.475479 21 C 8.397397 6.367044 6.524176 6.143349 6.765258 22 C 9.284319 7.446922 7.594035 7.342823 7.879605 23 C 9.285476 7.636684 7.628359 7.536952 7.918411 24 C 8.402816 6.804483 6.607792 6.599985 6.859468 25 C 7.418354 5.607351 5.350810 5.237075 5.548819 26 C 3.205119 2.506571 1.523982 2.531171 3.006481 27 C 3.592942 3.568788 2.536968 3.623756 3.675406 28 C 4.221242 4.698804 3.806976 4.768884 4.683789 29 C 4.521301 5.054432 4.348115 5.121327 5.137407 30 C 4.214091 4.367921 3.843129 4.414491 4.679853 31 C 3.558432 3.090518 2.553829 3.112258 3.643506 32 H 3.132476 4.460902 5.181550 6.618762 7.568361 33 H 1.081515 2.856848 3.537778 4.810475 5.840034 34 H 4.349045 2.645333 1.931024 2.509585 3.071833 35 H 4.876848 2.762376 2.165311 1.092980 2.159899 36 H 8.138802 5.719143 5.868582 4.950109 5.679088 37 H 8.632759 6.514266 6.807179 6.304175 7.042531 38 H 10.123211 8.306611 8.554131 8.274255 8.860683 39 H 8.657768 7.268986 6.956972 7.080245 7.202151 40 H 6.865032 5.126910 4.638907 4.612763 4.771673 41 H 3.906421 3.820735 2.739676 3.875073 3.819049 42 H 5.344943 6.099453 5.431051 6.173116 6.106486 43 H 4.867175 5.044432 4.688196 5.085136 5.397044 44 H 2.736020 1.091208 2.188963 2.810534 4.234354 45 H 3.312021 1.091441 2.178587 2.765478 4.189008 46 H 6.001439 4.198232 2.769884 2.164881 1.091995 47 H 6.785699 4.710391 3.502151 2.169639 1.092015 48 H 5.788085 4.239787 2.812120 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721211 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454998 2.421154 25 C 4.155711 3.758882 2.487239 3.722134 1.400448 26 C 3.861021 6.236328 5.758793 10.319563 6.777482 27 C 4.886738 7.252578 6.585414 10.596385 7.417760 28 C 6.136788 8.537792 7.935463 11.943665 8.799116 29 C 6.574815 8.974342 8.560616 12.967913 9.573779 30 C 5.854500 8.179362 7.946963 12.750282 9.092481 31 C 4.506599 6.813998 6.585669 11.490524 7.752106 32 H 6.802840 8.040657 7.145065 9.018814 7.253689 33 H 5.688114 7.593674 7.199295 11.311490 8.078140 34 H 2.489308 4.244968 3.229118 7.127211 3.829816 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936603 37 H 4.818111 2.734893 2.724664 4.588568 2.160819 38 H 6.861871 5.068419 4.649415 2.673559 3.405615 39 H 6.185301 5.879616 4.636446 2.673580 3.405811 40 H 3.776290 4.027407 2.685775 4.597580 2.150697 41 H 4.924929 7.180516 6.337259 9.863879 6.984224 42 H 7.639952 10.041086 9.638727 13.992995 10.647193 43 H 6.488305 8.720052 8.631041 13.624662 9.850632 44 H 3.342968 5.069726 4.941462 9.816842 6.063089 45 H 2.571675 3.923366 3.505838 8.053059 4.429511 46 H 2.756885 4.791184 4.174106 8.553904 5.068613 47 H 2.695076 4.494723 4.395845 9.426938 5.581230 48 H 3.437677 5.711742 5.399171 10.229317 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086631 9.048499 7.955359 6.740403 27 C 8.739096 9.657153 9.422628 8.215957 7.123585 28 C 10.121005 11.043041 10.790852 9.565838 8.493941 29 C 10.854806 11.875916 11.752460 10.585748 9.433718 30 C 10.305457 11.423955 11.461793 10.391232 9.153560 31 C 8.942501 10.082148 10.175656 9.154052 7.887082 32 H 8.053726 8.509237 8.218692 7.431076 6.914169 33 H 9.089963 10.064588 10.129349 9.234823 8.168219 34 H 5.155056 6.041608 5.872894 4.756708 3.573792 35 H 6.798201 8.069745 8.394603 7.545755 6.169691 36 H 2.924850 4.245391 5.261185 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150513 40 H 3.397697 3.875738 3.392123 2.145324 1.083807 41 H 8.326805 9.130196 8.762000 7.500254 6.509136 42 H 11.934105 12.945618 12.796042 11.609958 10.478155 43 H 11.013435 12.183987 12.307529 11.286098 10.016408 44 H 7.009682 8.170451 8.489829 7.732946 6.498092 45 H 5.364830 6.456158 6.741670 6.029214 4.846723 46 H 6.425405 7.411077 7.280376 6.125307 4.893909 47 H 6.780582 7.934247 8.075945 7.110780 5.798523 48 H 7.825684 8.926530 8.915944 7.805377 6.523548 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391323 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533414 5.463449 6.245024 7.015353 7.070335 33 H 3.044872 3.539208 3.907235 3.884199 3.429554 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742981 4.022202 4.969742 5.021729 4.065986 36 H 7.287382 8.326568 9.605337 10.008509 9.167056 37 H 8.326588 9.166238 10.530206 11.147917 10.474850 38 H 10.060565 10.676099 12.062220 12.863701 12.365128 39 H 8.191966 8.270335 9.572084 10.686422 10.632189 40 H 5.930919 6.198294 7.549119 8.540836 8.353758 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969246 4.035039 45 H 3.457249 4.471188 5.688344 6.113788 5.417552 46 H 3.347454 3.694217 4.800321 5.516619 5.289988 47 H 4.007618 4.731012 5.656734 5.990201 5.435515 48 H 2.667859 3.178205 3.938756 4.281074 3.911004 31 32 33 34 35 31 C 0.000000 32 H 6.376330 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966550 4.925374 0.000000 35 H 2.796667 7.125221 4.720292 3.515151 0.000000 36 H 7.805784 8.861830 8.518112 5.285655 5.201922 37 H 9.093327 8.518705 9.255031 5.684085 6.805458 38 H 11.009713 9.277780 10.904879 7.065650 8.938841 39 H 9.467673 7.466444 9.520742 5.037285 8.088515 40 H 7.143568 6.520059 7.581311 2.783037 5.628324 41 H 3.371842 5.124885 4.128221 3.185748 4.516333 42 H 3.388286 7.773751 4.646213 6.937073 6.028489 43 H 2.134549 7.863596 3.942391 6.556769 4.534123 44 H 2.799701 5.165081 2.694314 3.631150 2.580011 45 H 4.099135 4.604478 3.798628 2.526104 3.094575 46 H 4.288487 7.319816 6.177225 2.624055 3.062932 47 H 4.442075 8.545879 6.759352 3.893954 2.514807 48 H 3.111711 7.776605 5.647130 3.725498 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294410 4.960135 4.302288 0.000000 40 H 4.753694 4.298189 4.959725 2.479196 0.000000 41 H 8.257290 8.866624 10.172124 7.449908 5.536321 42 H 11.070720 12.231002 13.937744 11.671626 9.565946 43 H 9.655856 11.097123 13.091943 11.581310 9.260911 44 H 5.955758 7.009159 8.973058 8.261351 6.070397 45 H 4.829097 5.474656 7.277609 6.600969 4.538271 46 H 5.804377 6.861028 8.438288 6.353448 4.009297 47 H 5.388490 6.968866 8.867529 7.527557 5.133073 48 H 6.710695 8.105460 9.918234 8.070894 5.680725 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484832 5.966557 4.506729 0.000000 45 H 4.552399 7.169209 6.066715 1.778070 0.000000 46 H 3.522706 6.479628 6.126783 4.755430 4.377642 47 H 4.895992 6.910686 6.020163 4.915374 4.848560 48 H 3.518295 5.183623 4.622036 4.442277 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358968 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925964227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000127 -0.000002967 -0.000001225 2 9 -0.000000960 -0.000001340 -0.000000246 3 9 0.000000994 0.000002898 0.000000924 4 8 0.000000169 0.000000791 0.000000224 5 7 -0.000001782 0.000000631 0.000000829 6 7 -0.000002202 0.000001480 0.000001145 7 7 -0.000002854 0.000002178 0.000001540 8 7 0.000000756 -0.000000935 -0.000000496 9 7 0.000001299 0.000001263 0.000000164 10 6 -0.000002759 0.000002167 0.000001722 11 6 -0.000002424 0.000001441 0.000001375 12 6 -0.000001455 -0.000000268 0.000000312 13 6 0.000000056 -0.000000037 -0.000000080 14 6 0.000000374 -0.000001483 -0.000000686 15 6 0.000002025 -0.000000796 -0.000000901 16 6 0.000000384 -0.000001216 -0.000000811 17 6 0.000000190 -0.000002554 -0.000001153 18 6 0.000000407 -0.000001555 -0.000000701 19 6 0.000001325 0.000000617 0.000000193 20 6 0.000000669 -0.000000970 -0.000000544 21 6 0.000000213 -0.000001344 -0.000000771 22 6 0.000000314 -0.000000879 -0.000000428 23 6 0.000000867 0.000000265 -0.000000259 24 6 0.000001491 0.000000741 -0.000000157 25 6 0.000000978 0.000000204 -0.000000261 26 6 -0.000000103 0.000000392 0.000000248 27 6 0.000000483 0.000001546 0.000000372 28 6 0.000000626 0.000001795 0.000000641 29 6 -0.000000002 0.000001183 0.000000548 30 6 -0.000000432 0.000000128 0.000000050 31 6 -0.000000468 -0.000000353 0.000000144 32 1 -0.000002831 0.000002950 0.000001979 33 1 -0.000002632 0.000000770 0.000001076 34 1 0.000000525 0.000000588 0.000000114 35 1 0.000000140 -0.000001778 -0.000000762 36 1 0.000000046 -0.000003336 -0.000001392 37 1 -0.000000284 -0.000002296 -0.000000894 38 1 0.000000066 -0.000001303 -0.000000552 39 1 0.000001813 0.000001570 0.000000153 40 1 0.000001480 0.000000583 -0.000000201 41 1 0.000000877 0.000002009 0.000000584 42 1 0.000000131 0.000001513 0.000000572 43 1 -0.000000786 -0.000000455 0.000000027 44 1 -0.000001818 -0.000000866 0.000000140 45 1 -0.000001449 -0.000000563 0.000000229 46 1 0.000002219 -0.000000215 -0.000000726 47 1 0.000002248 -0.000001623 -0.000001299 48 1 0.000001948 -0.000000572 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000056 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 Trust test= 0.00D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00037 0.00177 0.00268 0.00378 0.00539 Eigenvalues --- 0.00753 0.00929 0.01191 0.01425 0.01629 Eigenvalues --- 0.01748 0.01806 0.01845 0.02043 0.02101 Eigenvalues --- 0.02145 0.02153 0.02168 0.02195 0.02205 Eigenvalues --- 0.02211 0.02214 0.02228 0.02234 0.02244 Eigenvalues --- 0.02256 0.02268 0.02281 0.02302 0.02422 Eigenvalues --- 0.02486 0.02514 0.03087 0.03830 0.04498 Eigenvalues --- 0.04836 0.04975 0.05147 0.05473 0.05571 Eigenvalues --- 0.05667 0.05938 0.06714 0.06912 0.07820 Eigenvalues --- 0.08406 0.08573 0.09274 0.09719 0.13112 Eigenvalues --- 0.14607 0.15687 0.15841 0.15966 0.15979 Eigenvalues --- 0.15993 0.16001 0.16004 0.16007 0.16012 Eigenvalues --- 0.16030 0.16062 0.16376 0.17623 0.18015 Eigenvalues --- 0.19125 0.20069 0.21662 0.22007 0.22555 Eigenvalues --- 0.22873 0.23033 0.23210 0.23668 0.24085 Eigenvalues --- 0.24648 0.24743 0.24848 0.24999 0.25083 Eigenvalues --- 0.25212 0.25353 0.25689 0.26018 0.28310 Eigenvalues --- 0.28869 0.29382 0.30498 0.30573 0.31294 Eigenvalues --- 0.33142 0.34075 0.34250 0.34556 0.34573 Eigenvalues --- 0.34683 0.34916 0.35032 0.35419 0.35474 Eigenvalues --- 0.35495 0.35509 0.35552 0.35605 0.35639 Eigenvalues --- 0.35779 0.35848 0.36105 0.36858 0.38054 Eigenvalues --- 0.38637 0.39519 0.39990 0.42024 0.42575 Eigenvalues --- 0.43047 0.43913 0.45774 0.45825 0.46581 Eigenvalues --- 0.46889 0.47024 0.47224 0.47620 0.48017 Eigenvalues --- 0.48087 0.49503 0.50329 0.52105 0.52924 Eigenvalues --- 0.53648 0.54209 0.55769 0.57053 0.60181 Eigenvalues --- 0.64747 0.68114 1.30570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-3.42494227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78421 0.21579 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 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0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.644269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947518 6.664970 2 9 0 -2.011431 10.803172 2.889717 3 9 0 2.350511 9.529317 -0.057327 4 8 0 1.107022 8.410686 4.442313 5 7 0 1.134145 11.170774 5.057472 6 7 0 2.182765 10.901523 5.860795 7 7 0 2.701607 12.555778 4.412612 8 7 0 -0.483074 7.355962 6.490686 9 7 0 3.712701 4.224898 12.039299 10 6 0 3.095468 11.756191 5.439163 11 6 0 1.462077 12.153106 4.199047 12 6 0 -0.086751 10.392976 5.137944 13 6 0 -0.044986 9.172828 4.182740 14 6 0 -1.330252 8.307994 4.366150 15 6 0 -1.303607 7.079413 3.446994 16 6 0 -1.463266 7.860875 5.798780 17 6 0 -2.194702 7.255961 8.035852 18 6 0 -0.876005 7.013150 7.769686 19 6 0 2.938082 4.698205 11.320449 20 6 0 0.107470 6.424423 8.696818 21 6 0 -0.143003 6.371955 10.074296 22 6 0 0.779593 5.803740 10.938388 23 6 0 1.975764 5.285702 10.427640 24 6 0 2.242409 5.340212 9.055303 25 6 0 1.310177 5.907516 8.199266 26 6 0 0.061124 9.664454 2.744142 27 6 0 1.175336 9.353110 1.965868 28 6 0 1.265906 9.842395 0.671856 29 6 0 0.286733 10.640922 0.103431 30 6 0 -0.829757 10.957568 0.870871 31 6 0 -0.920160 10.467494 2.162852 32 1 0 4.075922 11.808995 5.890735 33 1 0 0.774347 12.537251 3.458011 34 1 0 0.973661 7.975169 5.303822 35 1 0 -2.195495 8.928298 4.118798 36 1 0 -2.751218 7.051459 8.938409 37 1 0 -1.057103 6.792487 10.479354 38 1 0 0.584378 5.766253 12.004020 39 1 0 3.171401 4.937468 8.667837 40 1 0 1.505820 5.947225 7.134003 41 1 0 1.965628 8.736283 2.373683 42 1 0 0.400109 11.002521 -0.911416 43 1 0 -1.629013 11.578387 0.483642 44 1 0 -0.935038 11.038180 4.903732 45 1 0 -0.171273 10.052965 6.171623 46 1 0 -0.415692 6.478955 3.655583 47 1 0 -2.191486 6.465251 3.611229 48 1 0 -1.283148 7.386047 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828341 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660499 4.226026 4.800455 0.000000 5 N 5.455316 3.837830 5.507730 2.827940 0.000000 6 N 5.987679 5.140842 6.077438 3.061631 1.348120 7 N 7.641829 5.253910 5.409537 4.441325 2.188839 8 N 2.555507 5.214030 7.458495 2.799407 4.384324 9 N 9.343823 12.639391 13.278583 9.056741 10.180375 10 C 7.260460 5.786911 5.977067 4.017466 2.082112 11 C 6.584036 3.949927 5.078415 3.767088 1.345142 12 C 4.072492 2.987839 5.803188 2.416293 1.449839 13 C 4.022185 2.863012 4.882997 1.405475 2.479374 14 C 2.842632 2.978216 5.882754 2.440625 3.840141 15 C 3.723270 3.831182 5.624488 2.928153 5.027475 16 C 1.734116 4.173757 7.184886 2.957815 4.272179 17 C 1.716956 6.252920 9.556498 5.014808 5.939506 18 C 2.539531 6.282321 8.831966 4.117877 5.355618 19 C 8.188708 11.525864 12.374921 8.027705 9.185490 20 C 3.984514 7.575329 9.555452 4.800537 6.068505 21 C 4.696658 8.645513 10.901208 6.118678 7.058916 22 C 6.071681 9.877512 11.715523 7.007308 7.969689 23 C 6.755360 10.156795 11.317386 6.807670 8.011311 24 C 6.293535 9.271113 10.029970 5.656552 7.155861 25 C 4.977568 7.949329 9.075851 4.519051 6.132189 26 C 5.240841 2.369252 3.620467 2.355764 2.961734 27 C 6.417439 3.621003 2.346359 2.650587 3.586588 28 C 7.575756 4.072216 1.343909 4.036259 4.584275 29 C 7.801880 3.615422 2.349614 4.946992 5.053847 30 C 6.868984 2.344341 3.607707 4.795093 4.629254 31 C 5.549123 1.353472 4.062838 3.679113 3.618508 32 H 8.065831 6.861024 6.599501 4.739282 3.123412 33 H 6.731894 3.330248 4.887695 4.255358 2.134242 34 H 4.165479 4.768257 5.749175 0.974504 3.209102 35 H 2.834443 2.249371 6.202210 3.358452 4.122658 36 H 2.452820 7.156068 10.634410 6.078518 6.864873 37 H 4.417723 8.637067 11.407179 6.614217 7.305325 38 H 6.771090 10.732162 12.757585 8.027801 8.818482 39 H 7.120634 9.729076 9.893808 5.846363 7.485938 40 H 4.918538 7.346104 8.078374 3.670542 5.633436 41 H 6.582492 4.511687 2.585894 2.263283 3.717638 42 H 8.834338 4.505982 2.589182 5.989971 6.016206 43 H 7.291891 2.556638 4.508652 5.761189 5.359208 44 H 4.094752 2.295672 6.138697 3.359560 2.079119 45 H 3.531337 3.836652 6.740431 2.705851 2.048157 46 H 4.207392 4.672450 5.544572 2.582476 5.136190 47 H 3.481058 4.401199 6.593674 3.918618 5.940823 48 H 4.619237 3.528189 4.881573 3.307364 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480455 6.441946 0.000000 9 N 9.224529 11.339850 7.628577 0.000000 10 C 1.319566 1.359512 5.768334 10.033101 0.000000 11 C 2.201648 1.320678 5.661079 11.375031 2.088874 12 C 2.435536 3.602604 3.348200 10.005484 3.474997 13 C 3.281331 4.363595 2.969771 10.016373 4.256150 14 C 4.615370 5.856766 2.477444 10.048893 5.712128 15 C 5.708743 6.853081 3.164461 10.350811 6.722562 16 C 4.747940 6.427265 1.301709 8.885664 6.007068 17 C 6.097805 8.074018 2.308075 7.753214 7.414901 18 C 5.302772 7.402025 1.381215 6.860041 6.610626 19 C 8.298162 10.464969 6.488035 1.157928 9.188550 20 C 5.691600 7.916911 2.466481 5.385886 6.925908 21 C 6.609068 8.853595 3.731780 4.830894 7.807826 22 C 7.330638 9.584879 4.877067 3.508257 8.428311 23 C 7.241297 9.463689 5.082467 2.596092 8.246567 24 C 6.413784 8.592428 4.250737 3.508549 7.414105 25 C 5.583007 7.776516 2.869319 4.832098 6.709130 26 C 3.968025 4.256254 4.434172 11.372014 4.565714 27 C 4.310795 4.309657 5.216599 11.584937 4.639556 28 C 5.374707 4.839106 6.565064 12.913629 5.453176 29 C 6.067131 5.297861 7.223614 13.977394 6.132116 30 C 5.829045 5.250594 6.683867 13.809291 6.075729 31 C 4.846784 4.747584 5.348161 12.568914 5.340433 32 H 2.099629 2.152039 6.401085 9.770122 1.080738 33 H 3.229956 2.150799 6.133840 12.303155 3.150019 34 H 3.214919 4.976146 1.978419 8.181290 4.337800 35 H 5.108555 6.101356 3.321216 10.943631 6.142852 36 H 6.974159 8.972940 3.350902 7.706309 8.280275 37 H 6.979400 9.173264 4.068967 5.637106 8.202788 38 H 8.164868 10.402393 5.836393 3.487609 9.234840 39 H 6.665347 8.738781 4.893291 3.488196 7.544872 40 H 5.159883 7.246299 2.520734 5.647889 6.256481 41 H 4.110397 4.391747 4.985092 10.808745 4.448994 42 H 7.003635 6.004563 8.298706 14.987676 6.939945 43 H 6.625826 5.928437 7.431462 14.701731 6.849053 44 H 3.264252 3.971082 4.035025 10.905897 4.128826 45 H 2.521540 4.196621 2.733651 9.136806 3.756205 46 H 5.583372 6.871566 2.968415 9.613068 6.584726 47 H 6.623830 7.853603 3.464578 10.531426 7.699822 48 H 6.029626 6.830794 4.169458 11.308853 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827259 3.914045 2.551045 1.534591 0.000000 16 C 5.435073 2.956862 2.518794 1.506664 2.483359 17 C 7.216310 4.762583 4.810627 3.914174 4.677910 18 C 6.680961 4.355711 4.268604 3.669743 4.344295 19 C 10.414821 8.933275 8.936880 8.922529 9.254910 20 C 7.408287 5.334110 5.287143 4.936554 5.475473 21 C 8.397413 6.367052 6.524181 6.143349 6.765252 22 C 9.284339 7.446932 7.594042 7.342823 7.879597 23 C 9.285498 7.636694 7.628365 7.536952 7.918402 24 C 8.402836 6.804492 6.607797 6.599984 6.859458 25 C 7.418370 5.607357 5.350814 5.237073 5.548810 26 C 3.205122 2.506571 1.523981 2.531170 3.006481 27 C 3.592950 3.568789 2.536969 3.623754 3.675404 28 C 4.221250 4.698805 3.806976 4.768882 4.683787 29 C 4.521305 5.054433 4.348115 5.121325 5.137406 30 C 4.214091 4.367921 3.843129 4.414489 4.679854 31 C 3.558431 3.090518 2.553828 3.112256 3.643507 32 H 3.132475 4.460902 5.181554 6.618767 7.568364 33 H 1.081515 2.856848 3.537780 4.810475 5.840035 34 H 4.349050 2.645332 1.931024 2.509584 3.071829 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138809 5.719148 5.868585 4.950108 5.679084 37 H 8.632772 6.514274 6.807184 6.304176 7.042527 38 H 10.123233 8.306623 8.554138 8.274256 8.860676 39 H 8.657789 7.268994 6.956976 7.080243 7.202141 40 H 6.865045 5.126914 4.638908 4.612759 4.771663 41 H 3.906430 3.820737 2.739676 3.875072 3.819045 42 H 5.344947 6.099453 5.431050 6.173113 6.106485 43 H 4.867173 5.044432 4.688196 5.085135 5.397046 44 H 2.736019 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001446 4.198232 2.769885 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169639 1.092015 48 H 5.788085 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455047 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722136 1.400448 26 C 3.861020 6.236328 5.758794 10.319571 6.777485 27 C 4.886737 7.252579 6.585417 10.596396 7.417765 28 C 6.136787 8.537792 7.935465 11.943676 8.799121 29 C 6.574813 8.974341 8.560617 12.967923 9.573782 30 C 5.854497 8.179360 7.946963 12.750291 9.092483 31 C 4.506596 6.813996 6.585669 11.490532 7.752107 32 H 6.802845 8.040670 7.145080 9.018858 7.253712 33 H 5.688111 7.593676 7.199299 11.311513 8.078150 34 H 2.489308 4.244970 3.229122 7.127218 3.829820 35 H 2.120823 4.259111 4.328721 9.803626 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818111 2.734893 2.724664 4.588569 2.160818 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776288 4.027405 2.685774 4.597581 2.150696 41 H 4.924930 7.180519 6.337263 9.863891 6.984231 42 H 7.639950 10.041084 9.638728 13.993006 10.647196 43 H 6.488302 8.720049 8.631039 13.624670 9.850633 44 H 3.342963 5.069725 4.941461 9.816852 6.063091 45 H 2.571675 3.923372 3.505842 8.053071 4.429518 46 H 2.756884 4.791177 4.174098 8.553890 5.068602 47 H 2.695078 4.494721 4.395843 9.426929 5.581225 48 H 3.437677 5.711740 5.399167 10.229307 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038245 9.086638 9.048506 7.955364 6.740407 27 C 8.739103 9.657162 9.422636 8.215965 7.123591 28 C 10.121011 11.043049 10.790861 9.565845 8.493947 29 C 10.854811 11.875923 11.752468 10.585755 9.433722 30 C 10.305460 11.423960 11.461799 10.391237 9.153563 31 C 8.942504 10.082153 10.175661 9.154056 7.887084 32 H 8.053752 8.509270 8.218730 7.431111 6.914196 33 H 9.089975 10.064604 10.129368 9.234839 8.168231 34 H 5.155061 6.041615 5.872900 4.756714 3.573797 35 H 6.798203 8.069747 8.394605 7.545756 6.169690 36 H 2.924850 4.245391 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326813 9.130206 8.762010 7.500263 6.509143 42 H 11.934110 12.945625 12.796050 11.609965 10.478159 43 H 11.013437 12.183992 12.307534 11.286102 10.016409 44 H 7.009687 8.170459 8.489837 7.732951 6.498095 45 H 5.364839 6.456169 6.741680 6.029221 4.846728 46 H 6.425394 7.411064 7.280362 6.125292 4.893896 47 H 6.780576 7.934240 8.075937 7.110771 5.798516 48 H 7.825677 8.926522 8.915934 7.805366 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533417 5.463455 6.245030 7.015356 7.070335 33 H 3.044875 3.539215 3.907243 3.884204 3.429554 34 H 3.199745 3.616813 5.002705 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065982 36 H 7.287383 8.326569 9.605338 10.008508 9.167054 37 H 8.326592 9.166244 10.530211 11.147921 10.474853 38 H 10.060572 10.676108 12.062229 12.863709 12.365134 39 H 8.191971 8.270343 9.572092 10.686429 10.632194 40 H 5.930921 6.198298 7.549123 8.540838 8.353759 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990512 4.917605 4.969248 4.035040 45 H 3.457249 4.471188 5.688344 6.113789 5.417553 46 H 3.347458 3.694221 4.800325 5.516625 5.289994 47 H 4.007616 4.731008 5.656728 5.990196 5.435511 48 H 2.667856 3.178197 3.938748 4.281070 3.911005 31 32 33 34 35 31 C 0.000000 32 H 6.376329 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966559 4.925377 0.000000 35 H 2.796664 7.125225 4.720291 3.515151 0.000000 36 H 7.805783 8.861845 8.518115 5.285658 5.201923 37 H 9.093330 8.518728 9.255041 5.684089 6.805461 38 H 11.009718 9.277815 10.904897 7.065657 8.938845 39 H 9.467677 7.466481 9.520760 5.037290 8.088514 40 H 7.143568 6.520083 7.581321 2.783041 5.628321 41 H 3.371842 5.124895 4.128230 3.185750 4.516331 42 H 3.388286 7.773754 4.646218 6.937074 6.028483 43 H 2.134549 7.863594 3.942389 6.556769 4.534118 44 H 2.799702 5.165080 2.694313 3.631148 2.580014 45 H 4.099136 4.604476 3.798627 2.526101 3.094582 46 H 4.288493 7.319823 6.177231 2.624051 3.062932 47 H 4.442073 8.545884 6.759351 3.893953 2.514805 48 H 3.111713 7.776603 5.647130 3.725491 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257293 8.866631 10.172134 7.449917 5.536327 42 H 11.070718 12.231005 13.937752 11.671633 9.565949 43 H 9.655853 11.097125 13.091948 11.581314 9.260911 44 H 5.955759 7.009163 8.973067 8.261357 6.070397 45 H 4.829105 5.474665 7.277621 6.600975 4.538273 46 H 5.804368 6.861018 8.438275 6.353433 4.009283 47 H 5.388486 6.968863 8.867522 7.527547 5.133065 48 H 6.710691 8.105456 9.918227 8.070880 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966560 4.506731 0.000000 45 H 4.552399 7.169210 6.066716 1.778070 0.000000 46 H 3.522709 6.479633 6.126790 4.755431 4.377641 47 H 4.895988 6.910680 6.020161 4.915374 4.848563 48 H 3.518283 5.183619 4.622040 4.442278 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358969 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8918932636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000017 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1705. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1705. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3093 1483. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000109 -0.000002920 -0.000001214 2 9 -0.000001008 -0.000001335 -0.000000316 3 9 0.000001034 0.000002908 0.000000930 4 8 0.000000537 0.000000976 0.000000229 5 7 -0.000002063 0.000000885 0.000000910 6 7 -0.000001947 0.000001320 0.000001198 7 7 -0.000003065 0.000002189 0.000001659 8 7 0.000000659 -0.000001007 -0.000000622 9 7 0.000001385 0.000001284 0.000000229 10 6 -0.000002633 0.000002126 0.000001708 11 6 -0.000002459 0.000001195 0.000001036 12 6 -0.000001372 -0.000000191 0.000000280 13 6 -0.000000073 -0.000000101 0.000000010 14 6 0.000000513 -0.000000962 -0.000000584 15 6 0.000001798 -0.000000952 -0.000000868 16 6 0.000000185 -0.000001645 -0.000000863 17 6 0.000000183 -0.000002611 -0.000001191 18 6 0.000000426 -0.000001555 -0.000000599 19 6 0.000000970 0.000000814 -0.000000167 20 6 0.000000584 -0.000000919 -0.000000515 21 6 0.000000181 -0.000001498 -0.000000670 22 6 0.000000351 -0.000000824 -0.000000423 23 6 0.000001027 0.000000193 -0.000000124 24 6 0.000001396 0.000000687 -0.000000145 25 6 0.000001251 0.000000173 -0.000000245 26 6 0.000000075 0.000000400 0.000000159 27 6 0.000000412 0.000001478 0.000000522 28 6 0.000000598 0.000001812 0.000000576 29 6 0.000000074 0.000001192 0.000000494 30 6 -0.000000480 0.000000130 0.000000160 31 6 -0.000000472 -0.000000249 0.000000057 32 1 -0.000002793 0.000002911 0.000002002 33 1 -0.000002574 0.000000808 0.000001109 34 1 0.000000534 0.000000529 0.000000103 35 1 0.000000115 -0.000001767 -0.000000732 36 1 0.000000043 -0.000003248 -0.000001353 37 1 -0.000000254 -0.000002275 -0.000000849 38 1 0.000000055 -0.000001261 -0.000000545 39 1 0.000001844 0.000001578 0.000000139 40 1 0.000001545 0.000000543 -0.000000195 41 1 0.000000858 0.000002012 0.000000600 42 1 0.000000141 0.000001529 0.000000573 43 1 -0.000000810 -0.000000443 0.000000043 44 1 -0.000001847 -0.000000908 0.000000161 45 1 -0.000001526 -0.000000599 0.000000164 46 1 0.000002242 -0.000000190 -0.000000730 47 1 0.000002316 -0.000001608 -0.000001313 48 1 0.000001934 -0.000000605 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003248 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000076 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= 7.73D-12 DEPred=-3.64D-12 R=-2.12D+00 Trust test=-2.12D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00057 0.00144 0.00281 0.00385 0.00482 Eigenvalues --- 0.00740 0.00954 0.01268 0.01317 0.01645 Eigenvalues --- 0.01756 0.01837 0.01900 0.02044 0.02101 Eigenvalues --- 0.02137 0.02149 0.02164 0.02196 0.02204 Eigenvalues --- 0.02209 0.02212 0.02225 0.02231 0.02234 Eigenvalues --- 0.02247 0.02266 0.02275 0.02296 0.02362 Eigenvalues --- 0.02492 0.02678 0.03088 0.03721 0.04473 Eigenvalues --- 0.04768 0.04976 0.05113 0.05467 0.05566 Eigenvalues --- 0.05666 0.05930 0.06696 0.06946 0.07849 Eigenvalues --- 0.08396 0.08447 0.09009 0.09770 0.13086 Eigenvalues --- 0.14312 0.15644 0.15885 0.15958 0.15978 Eigenvalues --- 0.15992 0.16001 0.16005 0.16011 0.16013 Eigenvalues --- 0.16027 0.16065 0.16410 0.17512 0.18035 Eigenvalues --- 0.18996 0.20156 0.21695 0.22009 0.22438 Eigenvalues --- 0.22881 0.22989 0.23192 0.23659 0.24090 Eigenvalues --- 0.24631 0.24660 0.24918 0.24963 0.25052 Eigenvalues --- 0.25109 0.25320 0.25614 0.26021 0.27908 Eigenvalues --- 0.29312 0.29442 0.30494 0.30762 0.31143 Eigenvalues --- 0.33146 0.34130 0.34227 0.34558 0.34573 Eigenvalues --- 0.34682 0.34893 0.35015 0.35404 0.35475 Eigenvalues --- 0.35496 0.35507 0.35547 0.35593 0.35646 Eigenvalues --- 0.35789 0.35852 0.36107 0.36724 0.38068 Eigenvalues --- 0.38369 0.39564 0.40127 0.41992 0.42580 Eigenvalues --- 0.43009 0.44034 0.45826 0.45860 0.46492 Eigenvalues --- 0.46875 0.47006 0.47219 0.47641 0.47960 Eigenvalues --- 0.48105 0.49501 0.50266 0.52204 0.52919 Eigenvalues --- 0.53647 0.54282 0.54824 0.56373 0.60207 Eigenvalues --- 0.64669 0.68164 1.30476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.20547492D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.74728162D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64647 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85971 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 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2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 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0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00001 -0.00001 -0.01955 D106 3.10940 -0.00000 0.00000 -0.00001 -0.00001 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.159712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947548 6.664972 2 9 0 -2.011443 10.803151 2.889706 3 9 0 2.350550 9.529371 -0.057295 4 8 0 1.107020 8.410681 4.442314 5 7 0 1.134116 11.170756 5.057492 6 7 0 2.182740 10.901496 5.860807 7 7 0 2.701569 12.555781 4.412656 8 7 0 -0.483089 7.355911 6.490657 9 7 0 3.712725 4.224943 12.039285 10 6 0 3.095438 11.756175 5.439189 11 6 0 1.462042 12.153105 4.199084 12 6 0 -0.086776 10.392953 5.137952 13 6 0 -0.044994 9.172812 4.182738 14 6 0 -1.330256 8.307967 4.366131 15 6 0 -1.303592 7.079389 3.446969 16 6 0 -1.463277 7.860842 5.798759 17 6 0 -2.194693 7.255994 8.035856 18 6 0 -0.876008 7.013139 7.769671 19 6 0 2.938097 4.698236 11.320436 20 6 0 0.107468 6.424414 8.696804 21 6 0 -0.142952 6.372055 10.074296 22 6 0 0.779650 5.803852 10.938390 23 6 0 1.975772 5.285715 10.427627 24 6 0 2.242363 5.340113 9.055275 25 6 0 1.310128 5.907408 8.199237 26 6 0 0.061125 9.664453 2.744145 27 6 0 1.175349 9.353127 1.965881 28 6 0 1.265933 9.842429 0.671876 29 6 0 0.286760 10.640956 0.103450 30 6 0 -0.829742 10.957582 0.870879 31 6 0 -0.920159 10.467491 2.162852 32 1 0 4.075893 11.808974 5.890759 33 1 0 0.774308 12.537260 3.458056 34 1 0 0.973653 7.975142 5.303811 35 1 0 -2.195502 8.928265 4.118774 36 1 0 -2.751197 7.051527 8.938428 37 1 0 -1.057011 6.792671 10.479362 38 1 0 0.584479 5.766454 12.004033 39 1 0 3.171318 4.937293 8.667800 40 1 0 1.505730 5.947035 7.133964 41 1 0 1.965641 8.736302 2.373701 42 1 0 0.400147 11.002569 -0.911391 43 1 0 -1.628999 11.578400 0.483648 44 1 0 -0.935065 11.038153 4.903739 45 1 0 -0.171306 10.052932 6.171627 46 1 0 -0.415668 6.478944 3.655559 47 1 0 -2.191462 6.465214 3.611200 48 1 0 -1.283135 7.386027 2.398798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828318 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660489 4.226028 4.800450 0.000000 5 N 5.455257 3.837834 5.507713 2.827931 0.000000 6 N 5.987623 5.140845 6.077402 3.061610 1.348120 7 N 7.641769 5.253910 5.409514 4.441319 2.188839 8 N 2.555508 5.214036 7.458493 2.799410 4.384331 9 N 9.343821 12.639372 13.278545 9.056715 10.180323 10 C 7.260403 5.786912 5.977027 4.017449 2.082112 11 C 6.583976 3.949929 5.078404 3.767086 1.345143 12 C 4.072437 2.987844 5.803182 2.416291 1.449837 13 C 4.022163 2.863016 4.882996 1.405474 2.479371 14 C 2.842636 2.978219 5.882760 2.440629 3.840140 15 C 3.723310 3.831187 5.624503 2.928156 5.027474 16 C 1.734116 4.173758 7.184889 2.957819 4.272173 17 C 1.716956 6.252900 9.556494 5.014794 5.939444 18 C 2.539531 6.282313 8.831959 4.117867 5.355586 19 C 8.188706 11.525847 12.374888 8.027681 9.185442 20 C 3.984514 7.575322 9.555440 4.800526 6.068473 21 C 4.696660 8.645473 10.901162 6.118631 7.058807 22 C 6.071682 9.877474 11.715473 7.007262 7.969583 23 C 6.755359 10.156782 11.317361 6.807651 8.011270 24 C 6.293534 9.271132 10.029981 5.656571 7.155898 25 C 4.977567 7.949355 9.075870 4.519082 6.132240 26 C 5.240827 2.369253 3.620467 2.355762 2.961728 27 C 6.417433 3.621004 2.346359 2.650583 3.586577 28 C 7.575755 4.072217 1.343908 4.036256 4.584262 29 C 7.801877 3.615422 2.349614 4.946989 5.053834 30 C 6.868975 2.344340 3.607707 4.795092 4.629246 31 C 5.549108 1.353472 4.062838 3.679112 3.618504 32 H 8.065774 6.861024 6.599451 4.739261 3.123412 33 H 6.731835 3.330250 4.887702 4.255363 2.134242 34 H 4.165470 4.768263 5.749168 0.974504 3.209107 35 H 2.834441 2.249374 6.202215 3.358455 4.122659 36 H 2.452822 7.156043 10.634405 6.078501 6.864793 37 H 4.417725 8.637000 11.407110 6.614147 7.305159 38 H 6.771092 10.732104 12.757514 8.027738 8.818333 39 H 7.120633 9.729115 9.893843 5.846408 7.486026 40 H 4.918535 7.346162 8.078432 3.670627 5.633569 41 H 6.582486 4.511687 2.585896 2.263276 3.717625 42 H 8.834337 4.505982 2.589181 5.989967 6.016192 43 H 7.291882 2.556637 4.508652 5.761187 5.359201 44 H 4.094692 2.295679 6.138693 3.359558 2.079119 45 H 3.531269 3.836656 6.740426 2.705850 2.048159 46 H 4.207435 4.672451 5.544579 2.582474 5.136181 47 H 3.481118 4.401211 6.593693 3.918619 5.940822 48 H 4.619270 3.528195 4.881596 3.307372 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258978 0.000000 8 N 4.480461 6.441955 0.000000 9 N 9.224468 11.339787 7.628571 0.000000 10 C 1.319566 1.359512 5.768341 10.033034 0.000000 11 C 2.201648 1.320677 5.661088 11.374977 2.088875 12 C 2.435536 3.602602 3.348209 10.005447 3.474997 13 C 3.281320 4.363594 2.969772 10.016346 4.256142 14 C 4.615365 5.856766 2.477441 10.048882 5.712124 15 C 5.708732 6.853082 3.164447 10.350806 6.722554 16 C 4.747933 6.427260 1.301709 8.885658 6.007062 17 C 6.097741 8.073952 2.308076 7.753213 7.414837 18 C 5.302737 7.401992 1.381215 6.860037 6.610592 19 C 8.298106 10.464913 6.488029 1.157928 9.188489 20 C 5.691564 7.916877 2.466481 5.385883 6.925871 21 C 6.608946 8.853470 3.731774 4.830892 7.807697 22 C 7.330517 9.584754 4.877061 3.508255 8.428181 23 C 7.241248 9.463642 5.082464 2.596091 8.246515 24 C 6.413826 8.592476 4.250741 3.508545 7.414153 25 C 5.583065 7.776578 2.869326 4.832094 6.709193 26 C 3.968010 4.256249 4.434172 11.371986 4.565700 27 C 4.310769 4.309645 5.216597 11.584905 4.639531 28 C 5.374678 4.839087 6.565064 12.913595 5.453145 29 C 6.067107 5.297840 7.223615 13.977361 6.132087 30 C 5.829029 5.250579 6.683870 13.809263 6.075710 31 C 4.846774 4.747577 5.348164 12.568889 5.340422 32 H 2.099629 2.152040 6.401091 9.770046 1.080738 33 H 3.229956 2.150799 6.133848 12.303105 3.150020 34 H 3.214915 4.976153 1.978421 8.181267 4.337800 35 H 5.108554 6.101356 3.321217 10.943623 6.142851 36 H 6.974077 8.972853 3.350902 7.706308 8.280189 37 H 6.979218 9.173074 4.068955 5.637106 8.202594 38 H 8.164699 10.402212 5.836384 3.487610 9.234654 39 H 6.665449 8.738895 4.893297 3.488191 7.544988 40 H 5.160035 7.246453 2.520749 5.647885 6.256640 41 H 4.110365 4.391736 4.985086 10.808709 4.448965 42 H 7.003607 6.004539 8.298707 14.987642 6.939912 43 H 6.625813 5.928423 7.431465 14.701704 6.849036 44 H 3.264256 3.971078 4.035034 10.905861 4.128828 45 H 2.521548 4.196623 2.733662 9.136770 3.756211 46 H 5.583351 6.871558 2.968400 9.613065 6.584708 47 H 6.623819 7.853603 3.464557 10.531422 7.699813 48 H 6.029620 6.830801 4.169447 11.308849 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525558 0.000000 13 C 3.339697 1.550137 0.000000 14 C 4.754989 2.547375 1.559964 0.000000 15 C 5.827264 3.914048 2.551047 1.534592 0.000000 16 C 5.435069 2.956858 2.518792 1.506664 2.483361 17 C 7.216248 4.762529 4.810604 3.914176 4.677941 18 C 6.680930 4.355684 4.268589 3.669741 4.344303 19 C 10.414772 8.933240 8.936856 8.922520 9.254907 20 C 7.408256 5.334085 5.287128 4.936552 5.475477 21 C 8.397301 6.366967 6.524131 6.143337 6.765269 22 C 9.284229 7.446853 7.593994 7.342811 7.879611 23 C 9.285457 7.636665 7.628345 7.536946 7.918401 24 C 8.402878 6.804521 6.607813 6.599987 6.859444 25 C 7.418425 5.607399 5.350839 5.237080 5.548794 26 C 3.205122 2.506571 1.523982 2.531173 3.006487 27 C 3.592946 3.568785 2.536968 3.623758 3.675412 28 C 4.221242 4.698801 3.806977 4.768888 4.683801 29 C 4.521294 5.054428 4.348115 5.121332 5.137422 30 C 4.214083 4.367919 3.843130 4.414495 4.679867 31 C 3.558429 3.090519 2.553831 3.112261 3.643517 32 H 3.132477 4.460902 5.181544 6.618761 7.568351 33 H 1.081515 2.856845 3.537786 4.810480 5.840046 34 H 4.349060 2.645341 1.931025 2.509584 3.071820 35 H 4.876851 2.762384 2.165313 1.092980 2.159899 36 H 8.138726 5.719081 5.868557 4.950112 5.679124 37 H 8.632600 6.514143 6.807108 6.304155 7.042553 38 H 10.123075 8.306512 8.554072 8.274239 8.860696 39 H 8.657887 7.269060 6.957015 7.080252 7.202116 40 H 6.865183 5.127020 4.638978 4.612777 4.771629 41 H 3.906428 3.820731 2.739673 3.875073 3.819051 42 H 5.344933 6.099449 5.431051 6.173121 6.106502 43 H 4.867164 5.044431 4.688197 5.085141 5.397060 44 H 2.736015 1.091207 2.188965 2.810537 4.234359 45 H 3.312020 1.091441 2.178587 2.765480 4.189007 46 H 6.001444 4.198230 2.769881 2.164881 1.091995 47 H 6.785706 4.710394 3.502151 2.169639 1.092015 48 H 5.788096 4.239793 2.812123 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737124 6.608792 5.702114 0.000000 20 C 3.595724 2.535414 1.474245 4.227955 0.000000 21 C 4.715926 3.024273 2.501930 3.721210 1.401048 22 C 5.973084 4.402287 3.774169 2.455044 2.421081 23 C 6.315438 5.195705 4.263962 1.438162 2.789793 24 C 5.539922 4.939361 3.765107 2.454997 2.421154 25 C 4.155715 3.758876 2.487238 3.722132 1.400449 26 C 3.861020 6.236312 5.758784 10.319547 6.777473 27 C 4.886739 7.252568 6.585407 10.596367 7.417752 28 C 6.136791 8.537786 7.935458 11.943647 8.799110 29 C 6.574817 8.974333 8.560610 12.967895 9.573772 30 C 5.854500 8.179349 7.946956 12.750266 9.092474 31 C 4.506597 6.813981 6.585661 11.490509 7.752098 32 H 6.802838 8.040605 7.145045 9.018790 7.253673 33 H 5.688107 7.593615 7.199269 11.311468 8.078121 34 H 2.489310 4.244957 3.229112 7.127198 3.829809 35 H 2.120824 4.259110 4.328720 9.803618 5.703621 36 H 3.488732 1.079879 2.209932 6.601516 2.936600 37 H 4.818100 2.734906 2.724664 4.588567 2.160819 38 H 6.861864 5.068427 4.649415 2.673558 3.405615 39 H 6.185306 5.879610 4.636445 2.673578 3.405811 40 H 3.776299 4.027396 2.685773 4.597578 2.150697 41 H 4.924929 7.180508 6.337251 9.863859 6.984215 42 H 7.639955 10.041078 9.638722 13.992977 10.647186 43 H 6.488305 8.720037 8.631033 13.624647 9.850625 44 H 3.342959 5.069670 4.941436 9.816820 6.063069 45 H 2.571668 3.923304 3.505808 8.053037 4.429490 46 H 2.756889 4.791215 4.174110 8.553889 5.068609 47 H 2.695078 4.494766 4.395853 9.426925 5.581229 48 H 3.437679 5.711766 5.399173 10.229304 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429137 1.399064 0.000000 25 C 2.417268 2.791968 2.407344 1.386971 0.000000 26 C 8.038199 9.086592 9.048486 7.955380 6.740431 27 C 8.739056 9.657113 9.422614 8.215978 7.123613 28 C 10.120966 11.043001 10.790838 9.565858 8.493969 29 C 10.854766 11.875876 11.752447 10.585769 9.433744 30 C 10.305418 11.423916 11.461781 10.391253 9.153586 31 C 8.942461 10.082110 10.175644 9.154073 7.887109 32 H 8.053616 8.509129 8.218673 7.431161 6.914261 33 H 9.089871 10.064502 10.129330 9.234878 8.168282 34 H 5.155020 6.041574 5.872883 4.756731 3.573826 35 H 6.798192 8.069736 8.394600 7.545761 6.169699 36 H 2.924863 4.245400 5.261183 5.279985 4.283663 37 H 1.084665 2.135835 3.386940 3.876057 3.403822 38 H 2.149370 1.084013 2.156817 3.409621 3.875939 39 H 3.875715 3.409777 2.155857 1.084140 2.150513 40 H 3.397698 3.875739 3.392123 2.145325 1.083807 41 H 8.326764 9.130155 8.761984 7.500274 6.509163 42 H 11.934066 12.945578 12.796028 11.609978 10.478181 43 H 11.013396 12.183949 12.307517 11.286118 10.016433 44 H 7.009606 8.170383 8.489809 7.732979 6.498134 45 H 5.364745 6.456084 6.741650 6.029253 4.846774 46 H 6.425418 7.411084 7.280363 6.125276 4.893878 47 H 6.780611 7.934268 8.075935 7.110739 5.798479 48 H 7.825690 8.926533 8.915934 7.805356 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533400 5.463424 6.244991 7.015322 7.070313 33 H 3.044884 3.539226 3.907251 3.884206 3.429555 34 H 3.199744 3.616807 5.002700 5.884058 5.638978 35 H 2.742981 4.022200 4.969742 5.021730 4.065988 36 H 7.287364 8.326556 9.605329 10.008498 9.167039 37 H 8.326520 9.166173 10.530142 11.147851 10.474784 38 H 10.060507 10.676040 12.062161 12.863642 12.365070 39 H 8.192010 8.270381 9.572129 10.686466 10.632232 40 H 5.930985 6.198362 7.549184 8.540897 8.353817 41 H 2.150784 1.082290 2.146932 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165904 43 H 3.410214 3.874690 3.380778 2.166446 1.083593 44 H 2.746505 3.990510 4.917602 4.969245 4.035040 45 H 3.457249 4.471185 5.688341 6.113785 5.417551 46 H 3.347458 3.694222 4.800331 5.516632 5.290000 47 H 4.007625 4.731018 5.656747 5.990219 5.435533 48 H 2.667868 3.178214 3.938771 4.281093 3.911024 31 32 33 34 35 31 C 0.000000 32 H 6.376316 0.000000 33 H 2.971988 4.165202 0.000000 34 H 4.434405 4.966555 4.925390 0.000000 35 H 2.796668 7.125223 4.720293 3.515152 0.000000 36 H 7.805764 8.861758 8.518035 5.285642 5.201923 37 H 9.093260 8.518526 9.254878 5.684027 6.805439 38 H 11.009656 9.277614 10.904749 7.065602 8.938827 39 H 9.467715 7.466607 9.520850 5.037330 8.088526 40 H 7.143628 6.520248 7.581447 2.783126 5.628341 41 H 3.371841 5.124858 4.128242 3.185741 4.516330 42 H 3.388286 7.773714 4.646218 6.937071 6.028490 43 H 2.134548 7.863575 3.942385 6.556770 4.534124 44 H 2.799704 5.165082 2.694304 3.631156 2.580019 45 H 4.099136 4.604484 3.798623 2.526112 3.094584 46 H 4.288496 7.319800 6.177236 2.624035 3.062931 47 H 4.442088 8.545870 6.759363 3.893940 2.514809 48 H 3.111726 7.776595 5.647149 3.725486 2.483793 36 37 38 39 40 36 H 0.000000 37 H 2.304724 0.000000 38 H 4.709149 2.464189 0.000000 39 H 6.294396 4.960136 4.302289 0.000000 40 H 4.753675 4.298189 4.959726 2.479197 0.000000 41 H 8.257280 8.866559 10.172064 7.449954 5.536392 42 H 11.070711 12.230937 13.937684 11.671669 9.566006 43 H 9.655838 11.097057 13.091885 11.581351 9.260966 44 H 5.955690 7.009035 8.972959 8.261419 6.070492 45 H 4.829023 5.474519 7.277504 6.601044 4.538385 46 H 5.804417 6.861052 8.438303 6.353403 4.009240 47 H 5.388545 6.968921 8.867567 7.527494 5.132992 48 H 6.710727 8.105475 9.918242 8.070863 5.680692 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528864 0.000000 44 H 4.484830 5.966556 4.506730 0.000000 45 H 4.552394 7.169205 6.066714 1.778069 0.000000 46 H 3.522706 6.479643 6.126797 4.755430 4.377637 47 H 4.895993 6.910706 6.020184 4.915380 4.848560 48 H 3.518297 5.183644 4.622057 4.442286 4.752134 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722497 0.0650745 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8943462427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000070 0.000015 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2398 2203. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000212 -0.000003097 -0.000001278 2 9 -0.000000667 -0.000001440 -0.000000223 3 9 0.000001489 0.000002725 0.000000540 4 8 0.000000275 0.000000109 0.000000290 5 7 -0.000001678 0.000001538 0.000000740 6 7 -0.000002048 0.000001227 0.000001299 7 7 -0.000002004 0.000001947 0.000001180 8 7 0.000000535 -0.000000660 -0.000000373 9 7 0.000000880 0.000001403 -0.000000047 10 6 -0.000003392 0.000002567 0.000001777 11 6 -0.000002793 0.000000997 0.000001978 12 6 -0.000001606 -0.000001266 0.000000054 13 6 -0.000000711 0.000000703 -0.000000576 14 6 0.000000616 -0.000002103 -0.000000808 15 6 0.000002301 -0.000000426 -0.000000721 16 6 0.000000984 -0.000000880 -0.000000584 17 6 0.000000178 -0.000002466 -0.000001259 18 6 0.000000437 -0.000001667 -0.000000512 19 6 0.000002560 -0.000000018 0.000001010 20 6 0.000000943 -0.000001047 -0.000000656 21 6 0.000000306 -0.000001194 -0.000001299 22 6 0.000000256 -0.000000934 -0.000000534 23 6 0.000000229 0.000000543 -0.000000501 24 6 0.000001643 0.000000862 -0.000000162 25 6 0.000000326 0.000000461 -0.000000144 26 6 -0.000000336 0.000000321 0.000000356 27 6 0.000000896 0.000001526 0.000000108 28 6 -0.000000361 0.000002061 0.000001478 29 6 0.000000334 0.000001127 0.000000216 30 6 -0.000000300 0.000000064 0.000000044 31 6 -0.000000832 -0.000000349 0.000000492 32 1 -0.000002868 0.000003028 0.000001917 33 1 -0.000002624 0.000000947 0.000001051 34 1 0.000000491 0.000000609 0.000000269 35 1 0.000000077 -0.000001596 -0.000000770 36 1 -0.000000001 -0.000003384 -0.000001503 37 1 -0.000000337 -0.000002439 -0.000000901 38 1 0.000000097 -0.000001409 -0.000000540 39 1 0.000001792 0.000001565 0.000000212 40 1 0.000001454 0.000000622 -0.000000202 41 1 0.000000867 0.000002054 0.000000453 42 1 0.000000029 0.000001497 0.000000644 43 1 -0.000000770 -0.000000475 -0.000000022 44 1 -0.000001894 -0.000000670 -0.000000056 45 1 -0.000001200 -0.000000472 0.000000357 46 1 0.000002159 -0.000000246 -0.000000762 47 1 0.000002077 -0.000001694 -0.000001297 48 1 0.000001979 -0.000000571 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003392 RMS 0.000001301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001441 RMS 0.000000235 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 33 38 49 DE= 4.73D-11 DEPred=-3.16D-11 R=-1.50D+00 Trust test=-1.50D+00 RLast= 1.79D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00209 0.00277 0.00323 0.00403 Eigenvalues --- 0.00743 0.00907 0.01173 0.01487 0.01609 Eigenvalues --- 0.01714 0.01790 0.01842 0.02038 0.02090 Eigenvalues --- 0.02127 0.02150 0.02158 0.02188 0.02197 Eigenvalues --- 0.02209 0.02211 0.02218 0.02234 0.02245 Eigenvalues --- 0.02263 0.02267 0.02275 0.02298 0.02372 Eigenvalues --- 0.02474 0.02495 0.03117 0.03596 0.04477 Eigenvalues --- 0.04760 0.04966 0.05169 0.05355 0.05528 Eigenvalues --- 0.05657 0.05837 0.06355 0.06735 0.06935 Eigenvalues --- 0.07980 0.08440 0.08699 0.09469 0.12481 Eigenvalues --- 0.13779 0.15488 0.15826 0.15959 0.15975 Eigenvalues --- 0.15992 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16017 0.16031 0.16335 0.17300 0.18024 Eigenvalues --- 0.18952 0.19867 0.21557 0.22015 0.22082 Eigenvalues --- 0.22735 0.22916 0.23143 0.23707 0.23965 Eigenvalues --- 0.24515 0.24677 0.24802 0.24913 0.24980 Eigenvalues --- 0.25097 0.25365 0.25625 0.25991 0.26973 Eigenvalues --- 0.29272 0.29396 0.30135 0.30617 0.31010 Eigenvalues --- 0.33075 0.33757 0.34059 0.34541 0.34578 Eigenvalues --- 0.34646 0.34783 0.34926 0.35292 0.35464 Eigenvalues --- 0.35490 0.35500 0.35532 0.35571 0.35613 Eigenvalues --- 0.35775 0.35844 0.36070 0.36220 0.37168 Eigenvalues --- 0.38651 0.39274 0.39793 0.41972 0.42585 Eigenvalues --- 0.42744 0.43825 0.45028 0.45826 0.46430 Eigenvalues --- 0.46697 0.46987 0.47191 0.47509 0.47701 Eigenvalues --- 0.48111 0.49248 0.49568 0.50454 0.52317 Eigenvalues --- 0.53099 0.53664 0.54250 0.56155 0.60132 Eigenvalues --- 0.64713 0.68314 1.30420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-7.58369411D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45774475D-03 Quartic linear search produced a step of -0.59222. Iteration 1 RMS(Cart)= 0.00002980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64647 -0.00000 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1.56245 A2 1.86863 -0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94483 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85971 -0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 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0.00000 -3.13253 D82 0.00120 0.00000 0.00000 -0.00000 0.00000 0.00120 D83 0.00792 -0.00000 -0.00000 -0.00000 -0.00000 0.00792 D84 -3.14153 -0.00000 -0.00000 0.00000 -0.00000 -3.14153 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13931 0.00000 0.00000 -0.00000 0.00000 3.13932 D87 -3.11652 -0.00000 -0.00000 0.00000 -0.00000 -3.11653 D88 0.01585 -0.00000 -0.00000 -0.00000 -0.00000 0.01585 D89 3.13870 0.00000 0.00000 -0.00000 0.00000 3.13870 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D92 -3.13148 -0.00000 -0.00000 -0.00000 -0.00000 -3.13148 D93 3.14113 -0.00000 -0.00000 0.00000 -0.00000 3.14112 D94 0.00305 -0.00000 -0.00000 0.00000 -0.00000 0.00305 D95 -0.00430 -0.00000 -0.00000 0.00000 -0.00000 -0.00430 D96 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D97 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 -0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 0.00000 -0.00000 -3.11092 D102 0.02603 -0.00000 -0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 -0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.648429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947560 6.664978 2 9 0 -2.011442 10.803150 2.889709 3 9 0 2.350533 9.529356 -0.057311 4 8 0 1.107026 8.410692 4.442317 5 7 0 1.134123 11.170777 5.057479 6 7 0 2.182744 10.901525 5.860801 7 7 0 2.701582 12.555785 4.412624 8 7 0 -0.483079 7.355933 6.490673 9 7 0 3.712703 4.224893 12.039290 10 6 0 3.095444 11.756197 5.439173 11 6 0 1.462053 12.153112 4.199057 12 6 0 -0.086769 10.392971 5.137943 13 6 0 -0.044988 9.172824 4.182738 14 6 0 -1.330247 8.307978 4.366142 15 6 0 -1.303581 7.079393 3.446991 16 6 0 -1.463264 7.860863 5.798773 17 6 0 -2.194691 7.256000 8.035862 18 6 0 -0.876003 7.013150 7.769682 19 6 0 2.938082 4.698197 11.320441 20 6 0 0.107468 6.424415 8.696814 21 6 0 -0.142974 6.372009 10.074299 22 6 0 0.779623 5.803792 10.938391 23 6 0 1.975763 5.285692 10.427633 24 6 0 2.242376 5.340139 9.055287 25 6 0 1.310144 5.907445 8.199251 26 6 0 0.061125 9.664453 2.744142 27 6 0 1.175346 9.353125 1.965874 28 6 0 1.265920 9.842418 0.671865 29 6 0 0.286743 10.640939 0.103438 30 6 0 -0.829755 10.957569 0.870872 31 6 0 -0.920163 10.467487 2.162849 32 1 0 4.075898 11.809002 5.890745 33 1 0 0.774322 12.537259 3.458022 34 1 0 0.973661 7.975163 5.303819 35 1 0 -2.195495 8.928272 4.118781 36 1 0 -2.751200 7.051525 8.938428 37 1 0 -1.057047 6.792592 10.479363 38 1 0 0.584433 5.766355 12.004029 39 1 0 3.171344 4.937346 8.667815 40 1 0 1.505763 5.947108 7.133983 41 1 0 1.965642 8.736304 2.373692 42 1 0 0.400123 11.002544 -0.911406 43 1 0 -1.629015 11.578382 0.483641 44 1 0 -0.935058 11.038169 4.903724 45 1 0 -0.171296 10.052959 6.171621 46 1 0 -0.415660 6.478947 3.655587 47 1 0 -2.191454 6.465222 3.611223 48 1 0 -1.283120 7.386023 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828312 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660489 4.226026 4.800456 0.000000 5 N 5.455266 3.837832 5.507721 2.827936 0.000000 6 N 5.987630 5.140842 6.077421 3.061619 1.348121 7 N 7.641779 5.253912 5.409513 4.441316 2.188839 8 N 2.555507 5.214034 7.458500 2.799413 4.384338 9 N 9.343823 12.639389 13.278577 9.056736 10.180377 10 C 7.260410 5.786912 5.977044 4.017453 2.082112 11 C 6.583987 3.949931 5.078402 3.767084 1.345142 12 C 4.072446 2.987837 5.803183 2.416292 1.449839 13 C 4.022166 2.863011 4.882997 1.405476 2.479373 14 C 2.842634 2.978216 5.882758 2.440625 3.840141 15 C 3.723300 3.831187 5.624500 2.928149 5.027474 16 C 1.734115 4.173752 7.184890 2.957816 4.272173 17 C 1.716956 6.252899 9.556498 5.014799 5.939465 18 C 2.539531 6.282314 8.831968 4.117874 5.355606 19 C 8.188708 11.525862 12.374916 8.027700 9.185492 20 C 3.984514 7.575326 9.555454 4.800536 6.068502 21 C 4.696659 8.645492 10.901190 6.118656 7.058869 22 C 6.071682 9.877495 11.715504 7.007288 7.969650 23 C 6.755360 10.156793 11.317384 6.807667 8.011313 24 C 6.293534 9.271128 10.029989 5.656572 7.155909 25 C 4.977566 7.949346 9.075873 4.519077 6.132241 26 C 5.240826 2.369252 3.620467 2.355764 2.961733 27 C 6.417432 3.621003 2.346359 2.650588 3.586583 28 C 7.575751 4.072216 1.343909 4.036260 4.584268 29 C 7.801871 3.615422 2.349614 4.946993 5.053840 30 C 6.868969 2.344341 3.607707 4.795094 4.629249 31 C 5.549103 1.353472 4.062838 3.679113 3.618506 32 H 8.065781 6.861025 6.599472 4.739266 3.123412 33 H 6.731849 3.330255 4.887687 4.255359 2.134242 34 H 4.165469 4.768257 5.749175 0.974504 3.209108 35 H 2.834439 2.249370 6.202211 3.358453 4.122661 36 H 2.452821 7.156042 10.634409 6.078508 6.864819 37 H 4.417725 8.637031 11.407147 6.614181 7.305242 38 H 6.771092 10.732134 12.757555 8.027771 8.818418 39 H 7.120633 9.729103 9.893842 5.846398 7.486017 40 H 4.918535 7.346138 8.078419 3.670600 5.633534 41 H 6.582489 4.511687 2.585894 2.263284 3.717633 42 H 8.834330 4.505982 2.589182 5.989972 6.016198 43 H 7.291874 2.556638 4.508652 5.761189 5.359204 44 H 4.094703 2.295668 6.138689 3.359559 2.079119 45 H 3.531281 3.836648 6.740429 2.705852 2.048157 46 H 4.207423 4.672454 5.544586 2.582471 5.136185 47 H 3.481105 4.401206 6.593687 3.918615 5.940822 48 H 4.619263 3.528199 4.881586 3.307361 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480466 6.441957 0.000000 9 N 9.224529 11.339849 7.628574 0.000000 10 C 1.319566 1.359512 5.768344 10.033100 0.000000 11 C 2.201648 1.320678 5.661092 11.375031 2.088874 12 C 2.435536 3.602604 3.348214 10.005487 3.474997 13 C 3.281325 4.363591 2.969778 10.016370 4.256144 14 C 4.615365 5.856763 2.477442 10.048887 5.712123 15 C 5.708733 6.853076 3.164444 10.350792 6.722552 16 C 4.747931 6.427258 1.301709 8.885661 6.007059 17 C 6.097760 8.073975 2.308075 7.753215 7.414856 18 C 5.302756 7.402011 1.381215 6.860040 6.610610 19 C 8.298162 10.464969 6.488032 1.157928 9.188549 20 C 5.691595 7.916906 2.466480 5.385886 6.925902 21 C 6.609013 8.853539 3.731776 4.830894 7.807767 22 C 7.330590 9.584830 4.877063 3.508256 8.428259 23 C 7.241297 9.463689 5.082465 2.596092 8.246566 24 C 6.413838 8.592482 4.250738 3.508548 7.414162 25 C 5.583065 7.776572 2.869321 4.832098 6.709190 26 C 3.968019 4.256248 4.434176 11.372010 4.565706 27 C 4.310783 4.309642 5.216604 11.584932 4.639541 28 C 5.374693 4.839087 6.565069 12.913624 5.453158 29 C 6.067120 5.297845 7.223618 13.977389 6.132101 30 C 5.829038 5.250585 6.683871 13.809287 6.075720 31 C 4.846779 4.747580 5.348165 12.568911 5.340428 32 H 2.099629 2.152039 6.401093 9.770119 1.080738 33 H 3.229956 2.150799 6.133854 12.303157 3.150019 34 H 3.214919 4.976147 1.978423 8.181286 4.337799 35 H 5.108555 6.101357 3.321218 10.943630 6.142852 36 H 6.974102 8.972883 3.350902 7.706311 8.280216 37 H 6.979305 9.173168 4.068961 5.637106 8.202687 38 H 8.164792 10.402313 5.836388 3.487609 9.234756 39 H 6.665440 8.738875 4.893293 3.488195 7.544973 40 H 5.159995 7.246406 2.520740 5.647889 6.256595 41 H 4.110382 4.391730 4.985097 10.808739 4.448975 42 H 7.003622 6.004545 8.298710 14.987671 6.939928 43 H 6.625820 5.928431 7.431466 14.701727 6.849046 44 H 3.264254 3.971082 4.035041 10.905903 4.128828 45 H 2.521543 4.196622 2.733670 9.136813 3.756207 46 H 5.583356 6.871555 2.968395 9.613045 6.584710 47 H 6.623820 7.853598 3.464556 10.531403 7.699812 48 H 6.029618 6.830791 4.169444 11.308834 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827259 3.914045 2.551045 1.534591 0.000000 16 C 5.435068 2.956857 2.518792 1.506664 2.483359 17 C 7.216270 4.762548 4.810613 3.914175 4.677927 18 C 6.680949 4.355701 4.268600 3.669742 4.344292 19 C 10.414822 8.933278 8.936878 8.922524 9.254892 20 C 7.408284 5.334109 5.287142 4.936552 5.475463 21 C 8.397364 6.367017 6.524159 6.143342 6.765251 22 C 9.284298 7.446905 7.594024 7.342816 7.879592 23 C 9.285500 7.636698 7.628364 7.536948 7.918385 24 C 8.402884 6.804529 6.607816 6.599983 6.859432 25 C 7.418422 5.607398 5.350837 5.237075 5.548784 26 C 3.205120 2.506570 1.523981 2.531171 3.006485 27 C 3.592942 3.568786 2.536969 3.623757 3.675410 28 C 4.221239 4.698800 3.806976 4.768885 4.683798 29 C 4.521296 5.054427 4.348114 5.121329 5.137420 30 C 4.214086 4.367916 3.843128 4.414492 4.679866 31 C 3.558430 3.090515 2.553828 3.112258 3.643515 32 H 3.132476 4.460902 5.181546 6.618760 7.568350 33 H 1.081515 2.856848 3.537783 4.810479 5.840043 34 H 4.349055 2.645339 1.931025 2.509581 3.071815 35 H 4.876853 2.762383 2.165312 1.092980 2.159899 36 H 8.138754 5.719104 5.868567 4.950110 5.679108 37 H 8.632686 6.514211 6.807147 6.304166 7.042535 38 H 10.123164 8.306577 8.554109 8.274247 8.860676 39 H 8.657872 7.269053 6.957009 7.080245 7.202106 40 H 6.865143 5.126991 4.638957 4.612765 4.771624 41 H 3.906422 3.820735 2.739677 3.875074 3.819050 42 H 5.344935 6.099448 5.431050 6.173117 6.106500 43 H 4.867169 5.044427 4.688195 5.085137 5.397059 44 H 2.736018 1.091208 2.188963 2.810536 4.234358 45 H 3.312020 1.091441 2.178588 2.765480 4.189006 46 H 6.001442 4.198230 2.769884 2.164881 1.091994 47 H 6.785702 4.710391 3.502150 2.169638 1.092015 48 H 5.788089 4.239788 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715929 3.024270 2.501930 3.721212 1.401048 22 C 5.973086 4.402286 3.774169 2.455046 2.421081 23 C 6.315438 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400448 26 C 3.861019 6.236317 5.758791 10.319568 6.777484 27 C 4.886739 7.252574 6.585416 10.596392 7.417766 28 C 6.136789 8.537788 7.935465 11.943672 8.799122 29 C 6.574814 8.974334 8.560615 12.967920 9.573783 30 C 5.854496 8.179348 7.946960 12.750287 9.092482 31 C 4.506593 6.813982 6.585664 11.490529 7.752106 32 H 6.802836 8.040624 7.145063 9.018856 7.253704 33 H 5.688109 7.593639 7.199289 11.311515 8.078148 34 H 2.489307 4.244962 3.229119 7.127215 3.829820 35 H 2.120824 4.259110 4.328722 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818106 2.734900 2.724664 4.588569 2.160818 38 H 6.861868 5.068424 4.649415 2.673559 3.405615 39 H 6.185301 5.879613 4.636445 2.673580 3.405811 40 H 3.776291 4.027399 2.685772 4.597581 2.150696 41 H 4.924933 7.180517 6.337264 9.863887 6.984232 42 H 7.639952 10.041078 9.638727 13.993002 10.647196 43 H 6.488300 8.720035 8.631035 13.624667 9.850632 44 H 3.342960 5.069691 4.941456 9.816859 6.063094 45 H 2.571669 3.923328 3.505831 8.053078 4.429519 46 H 2.756885 4.791197 4.174095 8.553868 5.068590 47 H 2.695079 4.494749 4.395841 9.426906 5.581213 48 H 3.437677 5.711755 5.399164 10.229288 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038225 9.086619 9.048504 7.955382 6.740429 27 C 8.739083 9.657143 9.422634 8.215983 7.123614 28 C 10.120992 11.043031 10.790859 9.565863 8.493969 29 C 10.854791 11.875905 11.752466 10.585772 9.433743 30 C 10.305441 11.423942 11.461797 10.391254 9.153582 31 C 8.942483 10.082135 10.175659 9.154073 7.887104 32 H 8.053688 8.509213 8.218728 7.431172 6.914258 33 H 9.089932 10.064567 10.129371 9.234884 8.168279 34 H 5.155042 6.041597 5.872898 4.756732 3.573822 35 H 6.798200 8.069744 8.394605 7.545759 6.169695 36 H 2.924857 4.245397 5.261186 5.279990 4.283669 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392124 2.145325 1.083807 41 H 8.326794 9.130188 8.762008 7.500282 6.509167 42 H 11.934091 12.945606 12.796048 11.609983 10.478180 43 H 11.013418 12.183974 12.307532 11.286118 10.016428 44 H 7.009657 8.170436 8.489843 7.732988 6.498135 45 H 5.364801 6.456141 6.741686 6.029263 4.846776 46 H 6.425392 7.411057 7.280341 6.125260 4.893864 47 H 6.780584 7.934240 8.075916 7.110730 5.798474 48 H 7.825675 8.926516 8.915918 7.805342 6.523515 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391323 0.000000 31 C 1.394880 2.381546 2.718953 2.393300 1.384760 32 H 5.533407 5.463437 6.245008 7.015339 7.070324 33 H 3.044878 3.539214 3.907237 3.884198 3.429552 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742978 4.022198 4.969737 5.021724 4.065982 36 H 7.287369 8.326562 9.605332 10.008499 9.167038 37 H 8.326557 9.166210 10.530177 11.147886 10.474817 38 H 10.060543 10.676078 12.062199 12.863679 12.365105 39 H 8.192002 8.270376 9.572125 10.686461 10.632224 40 H 5.930964 6.198344 7.549167 8.540879 8.353797 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746501 3.990507 4.917596 4.969239 4.035032 45 H 3.457249 4.471188 5.688342 6.113785 5.417548 46 H 3.347463 3.694229 4.800338 5.516639 5.290006 47 H 4.007621 4.731015 5.656740 5.990211 5.435525 48 H 2.667862 3.178204 3.938761 4.281088 3.911022 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971987 4.165200 0.000000 34 H 4.434404 4.966555 4.925385 0.000000 35 H 2.796663 7.125225 4.720297 3.515150 0.000000 36 H 7.805765 8.861785 8.518065 5.285648 5.201921 37 H 9.093294 8.518621 9.254963 5.684057 6.805453 38 H 11.009690 9.277723 10.904835 7.065631 8.938839 39 H 9.467706 7.466591 9.520836 5.037322 8.088520 40 H 7.143607 6.520202 7.581410 2.783099 5.628329 41 H 3.371842 5.124872 4.128228 3.185751 4.516331 42 H 3.388286 7.773734 4.646211 6.937075 6.028484 43 H 2.134549 7.863586 3.942388 6.556769 4.534118 44 H 2.799696 5.165082 2.694310 3.631155 2.580020 45 H 4.099132 4.604480 3.798626 2.526112 3.094585 46 H 4.288501 7.319802 6.177235 2.624033 3.062932 47 H 4.442082 8.545870 6.759359 3.893938 2.514806 48 H 3.111726 7.776591 5.647142 3.725478 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709142 2.464189 0.000000 39 H 6.294403 4.960135 4.302288 0.000000 40 H 4.753683 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866599 10.172105 7.449952 5.536377 42 H 11.070710 12.230971 13.937722 11.671665 9.565990 43 H 9.655836 11.097089 13.091919 11.581343 9.260946 44 H 5.955715 7.009105 8.973026 8.261414 6.070467 45 H 4.829051 5.474595 7.277574 6.601039 4.538357 46 H 5.804395 6.861026 8.438273 6.353390 4.009234 47 H 5.388523 6.968888 8.867534 7.527491 5.133000 48 H 6.710713 8.105461 9.918224 8.070849 5.680682 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484831 5.966550 4.506722 0.000000 45 H 4.552400 7.169205 6.066710 1.778070 0.000000 46 H 3.522714 6.479649 6.126802 4.755431 4.377637 47 H 4.895992 6.910697 6.020176 4.915378 4.848560 48 H 3.518287 5.183638 4.622057 4.442283 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722493 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931183207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000032 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. B after Tr= -0.000054 -0.000000 0.000004 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000090 -0.000003058 -0.000001205 2 9 -0.000001093 -0.000001275 -0.000000311 3 9 0.000000879 0.000002898 0.000001021 4 8 0.000000211 0.000001001 0.000000051 5 7 -0.000001961 0.000000409 0.000000977 6 7 -0.000002294 0.000001605 0.000001195 7 7 -0.000003095 0.000002524 0.000001997 8 7 0.000000731 -0.000000868 -0.000000559 9 7 0.000001393 0.000001149 0.000000243 10 6 -0.000002453 0.000001995 0.000001410 11 6 -0.000002228 0.000001196 0.000000920 12 6 -0.000001408 0.000000149 0.000000434 13 6 0.000000197 -0.000000437 0.000000057 14 6 0.000000281 -0.000001269 -0.000000657 15 6 0.000001782 -0.000000937 -0.000001042 16 6 0.000000554 -0.000001312 -0.000000707 17 6 0.000000257 -0.000002548 -0.000001135 18 6 0.000000369 -0.000001472 -0.000000777 19 6 0.000000917 0.000000906 -0.000000167 20 6 0.000000620 -0.000000858 -0.000000644 21 6 0.000000165 -0.000001497 -0.000000469 22 6 0.000000244 -0.000000857 -0.000000381 23 6 0.000001091 0.000000140 -0.000000211 24 6 0.000001465 0.000000729 -0.000000116 25 6 0.000001324 0.000000218 -0.000000283 26 6 0.000000075 0.000000440 0.000000246 27 6 0.000000358 0.000001534 0.000000536 28 6 0.000000853 0.000001803 0.000000319 29 6 -0.000000097 0.000001158 0.000000663 30 6 -0.000000485 0.000000141 0.000000118 31 6 -0.000000359 -0.000000301 -0.000000131 32 1 -0.000002848 0.000002935 0.000002027 33 1 -0.000002665 0.000000770 0.000001074 34 1 0.000000542 0.000000581 0.000000140 35 1 0.000000196 -0.000001782 -0.000000671 36 1 -0.000000020 -0.000003316 -0.000001366 37 1 -0.000000286 -0.000002326 -0.000000864 38 1 0.000000016 -0.000001307 -0.000000559 39 1 0.000001829 0.000001578 0.000000114 40 1 0.000001538 0.000000559 -0.000000175 41 1 0.000000900 0.000001966 0.000000637 42 1 0.000000145 0.000001501 0.000000557 43 1 -0.000000785 -0.000000463 0.000000039 44 1 -0.000001783 -0.000000991 0.000000309 45 1 -0.000001492 -0.000000614 0.000000140 46 1 0.000002256 -0.000000223 -0.000000672 47 1 0.000002307 -0.000001593 -0.000001335 48 1 0.000001946 -0.000000584 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000080 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= -4.14D-11 DEPred=-8.65D-11 R= 4.78D-01 Trust test= 4.78D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00134 0.00201 0.00273 0.00399 0.00633 Eigenvalues --- 0.00755 0.00965 0.01153 0.01467 0.01634 Eigenvalues --- 0.01726 0.01791 0.01869 0.02041 0.02100 Eigenvalues --- 0.02148 0.02151 0.02164 0.02192 0.02201 Eigenvalues --- 0.02209 0.02213 0.02216 0.02234 0.02238 Eigenvalues --- 0.02264 0.02268 0.02280 0.02311 0.02357 Eigenvalues --- 0.02455 0.02498 0.03097 0.03750 0.04474 Eigenvalues --- 0.04822 0.04949 0.05118 0.05494 0.05558 Eigenvalues --- 0.05666 0.05913 0.06661 0.06902 0.07573 Eigenvalues --- 0.08038 0.08512 0.08655 0.09426 0.12958 Eigenvalues --- 0.14185 0.15479 0.15805 0.15959 0.15972 Eigenvalues --- 0.15990 0.16000 0.16004 0.16007 0.16009 Eigenvalues --- 0.16012 0.16039 0.16284 0.17408 0.17902 Eigenvalues --- 0.18872 0.19899 0.21622 0.22001 0.22363 Eigenvalues --- 0.22701 0.22963 0.23115 0.23643 0.24027 Eigenvalues --- 0.24560 0.24661 0.24807 0.24950 0.24969 Eigenvalues --- 0.25142 0.25276 0.25750 0.25999 0.27823 Eigenvalues --- 0.28741 0.29451 0.30030 0.30611 0.30890 Eigenvalues --- 0.33027 0.33712 0.34130 0.34549 0.34564 Eigenvalues --- 0.34656 0.34753 0.34921 0.35383 0.35468 Eigenvalues --- 0.35489 0.35502 0.35543 0.35580 0.35590 Eigenvalues --- 0.35779 0.35867 0.36094 0.36381 0.37591 Eigenvalues --- 0.37926 0.39089 0.39531 0.42039 0.42544 Eigenvalues --- 0.43108 0.43749 0.45780 0.45826 0.46256 Eigenvalues --- 0.46630 0.46976 0.47125 0.47552 0.47743 Eigenvalues --- 0.48058 0.49127 0.50265 0.50326 0.52291 Eigenvalues --- 0.53207 0.53652 0.54203 0.56261 0.60135 Eigenvalues --- 0.64732 0.68091 1.30215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.03118252D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33699273D-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 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86733 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10658 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 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-0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.985524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947544 6.664974 2 9 0 -2.011435 10.803161 2.889724 3 9 0 2.350509 9.529340 -0.057332 4 8 0 1.107021 8.410675 4.442305 5 7 0 1.134150 11.170760 5.057466 6 7 0 2.182765 10.901512 5.860795 7 7 0 2.701611 12.555772 4.412622 8 7 0 -0.483077 7.355946 6.490681 9 7 0 3.712703 4.224911 12.039304 10 6 0 3.095465 11.756188 5.439177 11 6 0 1.462083 12.153096 4.199047 12 6 0 -0.086750 10.392966 5.137938 13 6 0 -0.044987 9.172819 4.182733 14 6 0 -1.330251 8.307984 4.366145 15 6 0 -1.303603 7.079403 3.446991 16 6 0 -1.463264 7.860869 5.798776 17 6 0 -2.194697 7.255987 8.035858 18 6 0 -0.876005 7.013152 7.769686 19 6 0 2.938084 4.698213 11.320453 20 6 0 0.107468 6.424422 8.696819 21 6 0 -0.143007 6.371950 10.074296 22 6 0 0.779590 5.803737 10.938389 23 6 0 1.975764 5.285704 10.427642 24 6 0 2.242409 5.340216 9.055306 25 6 0 1.310176 5.907518 8.199268 26 6 0 0.061121 9.664449 2.744138 27 6 0 1.175335 9.353114 1.965862 28 6 0 1.265903 9.842409 0.671854 29 6 0 0.286728 10.640937 0.103434 30 6 0 -0.829763 10.957574 0.870877 31 6 0 -0.920165 10.467491 2.162854 32 1 0 4.075915 11.808996 5.890755 33 1 0 0.774358 12.537237 3.458004 34 1 0 0.973661 7.975158 5.303813 35 1 0 -2.195496 8.928286 4.118791 36 1 0 -2.751210 7.051506 8.938421 37 1 0 -1.057109 6.792477 10.479354 38 1 0 0.584374 5.766248 12.004020 39 1 0 3.171403 4.937475 8.667841 40 1 0 1.505821 5.947229 7.134006 41 1 0 1.965629 8.736286 2.373672 42 1 0 0.400101 11.002543 -0.911410 43 1 0 -1.629021 11.578394 0.483652 44 1 0 -0.935033 11.038174 4.903722 45 1 0 -0.171272 10.052958 6.171617 46 1 0 -0.415692 6.478942 3.655584 47 1 0 -2.191486 6.465243 3.611221 48 1 0 -1.283140 7.386036 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828315 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660493 4.226023 4.800458 0.000000 5 N 5.455293 3.837830 5.507716 2.827937 0.000000 6 N 5.987654 5.140842 6.077436 3.061635 1.348120 7 N 7.641805 5.253919 5.409533 4.441332 2.188838 8 N 2.555506 5.214025 7.458507 2.799413 4.384329 9 N 9.343825 12.639381 13.278598 9.056744 10.180365 10 C 7.260434 5.786916 5.977074 4.017477 2.082111 11 C 6.584013 3.949934 5.078401 3.767089 1.345142 12 C 4.072470 2.987832 5.803180 2.416293 1.449840 13 C 4.022175 2.863007 4.882997 1.405476 2.479373 14 C 2.842630 2.978211 5.882759 2.440624 3.840142 15 C 3.723283 3.831181 5.624501 2.928148 5.027473 16 C 1.734116 4.173747 7.184891 2.957815 4.272176 17 C 1.716956 6.252898 9.556503 5.014806 5.939486 18 C 2.539532 6.282309 8.831976 4.117880 5.355612 19 C 8.188711 11.525855 12.374935 8.027708 9.185481 20 C 3.984514 7.575319 9.555465 4.800542 6.068501 21 C 4.696658 8.645504 10.901221 6.118684 7.058916 22 C 6.071681 9.877503 11.715536 7.007314 7.969687 23 C 6.755362 10.156786 11.317400 6.807674 8.011304 24 C 6.293537 9.271103 10.029986 5.656554 7.155851 25 C 4.977569 7.949319 9.075865 4.519053 6.132180 26 C 5.240830 2.369251 3.620467 2.355764 2.961731 27 C 6.417436 3.621003 2.346359 2.650590 3.586579 28 C 7.575751 4.072215 1.343910 4.036261 4.584263 29 C 7.801871 3.615422 2.349614 4.946994 5.053837 30 C 6.868969 2.344341 3.607707 4.795094 4.629247 31 C 5.549105 1.353471 4.062839 3.679112 3.618504 32 H 8.065804 6.861030 6.599515 4.739296 3.123411 33 H 6.731874 3.330256 4.887665 4.255352 2.134241 34 H 4.165476 4.768252 5.749180 0.974504 3.209099 35 H 2.834437 2.249364 6.202211 3.358452 4.122662 36 H 2.452819 7.156041 10.634414 6.078516 6.864845 37 H 4.417722 8.637060 11.407192 6.614226 7.305331 38 H 6.771090 10.732153 12.757598 8.027808 8.818482 39 H 7.120636 9.729065 9.893823 5.846361 7.485923 40 H 4.918539 7.346094 8.078388 3.670540 5.633422 41 H 6.582494 4.511687 2.585893 2.263288 3.717630 42 H 8.834329 4.505983 2.589183 5.989973 6.016195 43 H 7.291874 2.556640 4.508652 5.761189 5.359202 44 H 4.094733 2.295662 6.138683 3.359560 2.079119 45 H 3.531312 3.836643 6.740427 2.705854 2.048156 46 H 4.207403 4.672452 5.544596 2.582475 5.136190 47 H 3.481081 4.401194 6.593685 3.918616 5.940822 48 H 4.619248 3.528193 4.881580 3.307354 5.218796 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480458 6.441953 0.000000 9 N 9.224515 11.339835 7.628577 0.000000 10 C 1.319566 1.359512 5.768341 10.033085 0.000000 11 C 2.201648 1.320678 5.661085 11.375019 2.088874 12 C 2.435537 3.602605 3.348206 10.005479 3.474998 13 C 3.281333 4.363601 2.969777 10.016374 4.256158 14 C 4.615371 5.856772 2.477445 10.048893 5.712134 15 C 5.708742 6.853088 3.164457 10.350812 6.722569 16 C 4.747935 6.427264 1.301709 8.885664 6.007065 17 C 6.097780 8.073995 2.308074 7.753217 7.414875 18 C 5.302762 7.402017 1.381215 6.860042 6.610616 19 C 8.298149 10.464956 6.488034 1.157928 9.188536 20 C 5.691592 7.916905 2.466481 5.385887 6.925900 21 C 6.609064 8.853591 3.731782 4.830894 7.807820 22 C 7.330632 9.584873 4.877068 3.508256 8.428302 23 C 7.241286 9.463679 5.082466 2.596093 8.246555 24 C 6.413771 8.592417 4.250735 3.508549 7.414094 25 C 5.582995 7.776507 2.869315 4.832099 6.709120 26 C 3.968028 4.256263 4.434176 11.372016 4.565725 27 C 4.310796 4.309660 5.216608 11.584945 4.639567 28 C 5.374705 4.839106 6.565072 12.913638 5.453185 29 C 6.067130 5.297863 7.223620 13.977400 6.132124 30 C 5.829044 5.250599 6.683869 13.809291 6.075736 31 C 4.846784 4.747592 5.348162 12.568911 5.340441 32 H 2.099629 2.152038 6.401092 9.770103 1.080738 33 H 3.229956 2.150800 6.133844 12.303144 3.150019 34 H 3.214919 4.976149 1.978425 8.181292 4.337806 35 H 5.108558 6.101364 3.321218 10.943632 6.142858 36 H 6.974126 8.972907 3.350902 7.706316 8.280238 37 H 6.979400 9.173265 4.068971 5.637105 8.202785 38 H 8.164863 10.402387 5.836395 3.487608 9.234832 39 H 6.665331 8.738767 4.893286 3.488198 7.544857 40 H 5.159868 7.246288 2.520728 5.647890 6.256470 41 H 4.110399 4.391749 4.985105 10.808757 4.449006 42 H 7.003632 6.004563 8.298712 14.987683 6.939951 43 H 6.625825 5.928443 7.431463 14.701729 6.849059 44 H 3.264250 3.971078 4.035035 10.905895 4.128822 45 H 2.521536 4.196618 2.733660 9.136802 3.756200 46 H 5.583374 6.871576 2.968409 9.613068 6.584736 47 H 6.623830 7.853609 3.464577 10.531435 7.699829 48 H 6.029622 6.830798 4.169453 11.308852 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525561 0.000000 13 C 3.339697 1.550135 0.000000 14 C 4.754992 2.547374 1.559963 0.000000 15 C 5.827262 3.914044 2.551044 1.534590 0.000000 16 C 5.435072 2.956859 2.518793 1.506664 2.483359 17 C 7.216290 4.762565 4.810621 3.914174 4.677920 18 C 6.680954 4.355706 4.268605 3.669744 4.344298 19 C 10.414811 8.933271 8.936882 8.922529 9.254911 20 C 7.408282 5.334107 5.287145 4.936555 5.475474 21 C 8.397412 6.367054 6.524185 6.143351 6.765253 22 C 9.284336 7.446933 7.594045 7.342825 7.879598 23 C 9.285491 7.636692 7.628367 7.536953 7.918402 24 C 8.402827 6.804487 6.607797 6.599983 6.859458 25 C 7.418362 5.607351 5.350814 5.237072 5.548810 26 C 3.205124 2.506567 1.523980 2.531170 3.006483 27 C 3.592943 3.568784 2.536969 3.623758 3.675411 28 C 4.221239 4.698797 3.806975 4.768885 4.683797 29 C 4.521297 5.054424 4.348113 5.121328 5.137417 30 C 4.214089 4.367912 3.843126 4.414489 4.679862 31 C 3.558434 3.090510 2.553825 3.112255 3.643511 32 H 3.132475 4.460903 5.181563 6.618773 7.568372 33 H 1.081515 2.856848 3.537777 4.810476 5.840034 34 H 4.349050 2.645332 1.931025 2.509584 3.071824 35 H 4.876856 2.762382 2.165312 1.092981 2.159898 36 H 8.138779 5.719124 5.868576 4.950108 5.679097 37 H 8.632776 6.514280 6.807191 6.304180 7.042529 38 H 10.123231 8.306625 8.554142 8.274258 8.860676 39 H 8.657775 7.268986 6.956974 7.080240 7.202139 40 H 6.865034 5.126905 4.638906 4.612757 4.771663 41 H 3.906423 3.820735 2.739679 3.875077 3.819052 42 H 5.344937 6.099444 5.431049 6.173116 6.106497 43 H 4.867172 5.044424 4.688193 5.085135 5.397054 44 H 2.736016 1.091208 2.188963 2.810538 4.234357 45 H 3.312018 1.091441 2.178589 2.765483 4.189008 46 H 6.001452 4.198233 2.769889 2.164882 1.091994 47 H 6.785704 4.710391 3.502149 2.169637 1.092015 48 H 5.788085 4.239782 2.812111 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224407 1.367028 0.000000 19 C 7.737129 6.608798 5.702119 0.000000 20 C 3.595724 2.535415 1.474244 4.227960 0.000000 21 C 4.715934 3.024266 2.501930 3.721213 1.401048 22 C 5.973090 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195708 4.263964 1.438165 2.789795 24 C 5.539918 4.939368 3.765108 2.455000 2.421155 25 C 4.155708 3.758883 2.487238 3.722136 1.400447 26 C 3.861019 6.236322 5.758795 10.319573 6.777487 27 C 4.886741 7.252580 6.585423 10.596404 7.417773 28 C 6.136790 8.537792 7.935470 11.943685 8.799129 29 C 6.574813 8.974336 8.560619 12.967929 9.573787 30 C 5.854494 8.179349 7.946960 12.750291 9.092482 31 C 4.506591 6.813983 6.585664 11.490529 7.752105 32 H 6.802843 8.040643 7.145070 9.018842 7.253703 33 H 5.688109 7.593658 7.199293 11.311504 8.078145 34 H 2.489308 4.244970 3.229125 7.127221 3.829825 35 H 2.120823 4.259108 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209934 6.601525 2.936605 37 H 4.818115 2.734889 2.724664 4.588568 2.160818 38 H 6.861874 5.068419 4.649415 2.673558 3.405615 39 H 6.185297 5.879619 4.636445 2.673581 3.405811 40 H 3.776285 4.027409 2.685773 4.597581 2.150695 41 H 4.924937 7.180526 6.337275 9.863904 6.984245 42 H 7.639951 10.041079 9.638730 13.993013 10.647201 43 H 6.488298 8.720035 8.631035 13.624668 9.850631 44 H 3.342965 5.069711 4.941461 9.816852 6.063093 45 H 2.571674 3.923351 3.505837 8.053068 4.429516 46 H 2.756883 4.791186 4.174100 8.553889 5.068601 47 H 2.695083 4.494741 4.395853 9.426936 5.581232 48 H 3.437677 5.711748 5.399168 10.229305 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791599 2.429134 1.399063 0.000000 25 C 2.417264 2.791966 2.407345 1.386972 0.000000 26 C 8.038248 9.086641 9.048508 7.955366 6.740409 27 C 8.739112 9.657170 9.422645 8.215973 7.123599 28 C 10.121020 11.043057 10.790869 9.565855 8.493956 29 C 10.854815 11.875928 11.752473 10.585761 9.433728 30 C 10.305460 11.423960 11.461799 10.391238 9.153563 31 C 8.942502 10.082151 10.175658 9.154054 7.887082 32 H 8.053744 8.509260 8.218717 7.431099 6.914187 33 H 9.089975 10.064602 10.129361 9.234829 8.168222 34 H 5.155068 6.041620 5.872903 4.756715 3.573798 35 H 6.798206 8.069750 8.394606 7.545755 6.169689 36 H 2.924848 4.245392 5.261190 5.280001 4.283680 37 H 1.084665 2.135834 3.386939 3.876054 3.403819 38 H 2.149370 1.084013 2.156816 3.409618 3.875936 39 H 3.875712 3.409775 2.155856 1.084140 2.150514 40 H 3.397695 3.875736 3.392123 2.145325 1.083807 41 H 8.326827 9.130220 8.762024 7.500276 6.509157 42 H 11.934115 12.945630 12.796056 11.609973 10.478166 43 H 11.013435 12.183989 12.307532 11.286101 10.016408 44 H 7.009692 8.170463 8.489837 7.732949 6.498093 45 H 5.364841 6.456170 6.741678 6.029216 4.846723 46 H 6.425393 7.411063 7.280360 6.125291 4.893895 47 H 6.780583 7.934246 8.075944 7.110778 5.798522 48 H 7.825678 8.926522 8.915932 7.805363 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394316 0.000000 28 C 2.403649 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393300 1.384760 32 H 5.533430 5.463471 6.245044 7.015368 7.070345 33 H 3.044868 3.539196 3.907217 3.884182 3.429542 34 H 3.199746 3.616816 5.002707 5.884063 5.638978 35 H 2.742978 4.022199 4.969736 5.021723 4.065979 36 H 7.287374 8.326568 9.605335 10.008500 9.167038 37 H 8.326597 9.166254 10.530220 11.147926 10.474853 38 H 10.060576 10.676117 12.062237 12.863714 12.365134 39 H 8.191971 8.270349 9.572101 10.686435 10.632194 40 H 5.930921 6.198305 7.549132 8.540845 8.353759 41 H 2.150786 1.082289 2.146930 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166444 1.083593 44 H 2.746497 3.990502 4.917590 4.969232 4.035024 45 H 3.457247 4.471187 5.688339 6.113782 5.417544 46 H 3.347468 3.694238 4.800345 5.516645 5.290009 47 H 4.007616 4.731013 5.656736 5.990203 5.435514 48 H 2.667854 3.178198 3.938755 4.281081 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376339 0.000000 33 H 2.971980 4.165200 0.000000 34 H 4.434402 4.966568 4.925373 0.000000 35 H 2.796660 7.125232 4.720296 3.515151 0.000000 36 H 7.805766 8.861807 8.518089 5.285657 5.201918 37 H 9.093329 8.518723 9.255047 5.684099 6.805465 38 H 11.009717 9.277805 10.904897 7.065663 8.938848 39 H 9.467673 7.466468 9.520745 5.037287 8.088512 40 H 7.143565 6.520074 7.581308 2.783037 5.628319 41 H 3.371842 5.124912 4.128211 3.185757 4.516333 42 H 3.388287 7.773765 4.646195 6.937077 6.028482 43 H 2.134550 7.863602 3.942382 6.556769 4.534115 44 H 2.799689 5.165075 2.694311 3.631151 2.580021 45 H 4.099129 4.604471 3.798626 2.526105 3.094585 46 H 4.288503 7.319836 6.177232 2.624048 3.062932 47 H 4.442072 8.545893 6.759349 3.893952 2.514801 48 H 3.111718 7.776610 5.647126 3.725481 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304680 0.000000 38 H 4.709131 2.464188 0.000000 39 H 6.294417 4.960134 4.302287 0.000000 40 H 4.753700 4.298187 4.959724 2.479196 0.000000 41 H 8.257299 8.866647 10.172149 7.449927 5.536339 42 H 11.070710 12.231011 13.937757 11.671641 9.565957 43 H 9.655834 11.097123 13.091946 11.581313 9.260910 44 H 5.955738 7.009173 8.973073 8.261351 6.070392 45 H 4.829078 5.474672 7.277624 6.600967 4.538264 46 H 5.804382 6.861017 8.438273 6.353431 4.009283 47 H 5.388511 6.968869 8.867529 7.527552 5.133072 48 H 6.710703 8.105458 9.918227 8.070876 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528861 0.000000 44 H 4.484828 5.966542 4.506715 0.000000 45 H 4.552402 7.169202 6.066707 1.778072 0.000000 46 H 3.522725 6.479654 6.126804 4.755435 4.377643 47 H 4.895995 6.910688 6.020163 4.915376 4.848565 48 H 3.518282 5.183631 4.622051 4.442278 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925321643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000028 -0.000013 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3114. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3096. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2864 2409. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000107 -0.000002918 -0.000001134 2 9 -0.000001548 -0.000001071 -0.000000309 3 9 0.000000534 0.000002980 0.000001291 4 8 0.000000387 0.000001315 0.000000221 5 7 -0.000003513 0.000000276 0.000001094 6 7 -0.000001979 0.000002036 0.000002054 7 7 -0.000003594 0.000002547 0.000002450 8 7 0.000001032 -0.000000861 -0.000000745 9 7 0.000001453 0.000001122 0.000000279 10 6 -0.000001758 0.000001752 0.000000431 11 6 -0.000001776 0.000001016 0.000000518 12 6 -0.000000439 0.000000460 0.000000129 13 6 0.000000070 -0.000001136 0.000000865 14 6 0.000000683 -0.000000568 -0.000000511 15 6 0.000001253 -0.000001347 -0.000001178 16 6 -0.000000002 -0.000001497 -0.000000511 17 6 0.000000245 -0.000002617 -0.000001068 18 6 0.000000242 -0.000001372 -0.000001068 19 6 0.000000729 0.000001020 -0.000000376 20 6 0.000000222 -0.000000769 -0.000000436 21 6 0.000000174 -0.000001500 -0.000000134 22 6 -0.000000081 -0.000000617 -0.000000375 23 6 0.000001296 0.000000000 0.000000217 24 6 0.000001095 0.000000895 -0.000000896 25 6 0.000002210 -0.000000277 -0.000000400 26 6 0.000000371 0.000000369 -0.000000001 27 6 0.000000284 0.000001332 0.000000870 28 6 0.000001201 0.000001955 -0.000000546 29 6 -0.000000203 0.000001158 0.000000920 30 6 -0.000000499 0.000000078 0.000000252 31 6 -0.000000095 -0.000000085 -0.000001070 32 1 -0.000002837 0.000002813 0.000002141 33 1 -0.000002617 0.000000987 0.000001224 34 1 0.000000504 0.000000599 -0.000000093 35 1 0.000000217 -0.000001935 -0.000000592 36 1 -0.000000001 -0.000003369 -0.000001318 37 1 -0.000000221 -0.000002196 -0.000000801 38 1 -0.000000016 -0.000001199 -0.000000499 39 1 0.000001940 0.000001469 0.000000078 40 1 0.000001554 0.000000491 -0.000000144 41 1 0.000000881 0.000001958 0.000000785 42 1 0.000000219 0.000001468 0.000000591 43 1 -0.000000845 -0.000000484 0.000000132 44 1 -0.000001835 -0.000001150 0.000000497 45 1 -0.000001728 -0.000000707 0.000000079 46 1 0.000002402 -0.000000183 -0.000000653 47 1 0.000002505 -0.000001543 -0.000001345 48 1 0.000001989 -0.000000695 -0.000000914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003594 RMS 0.000001307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001190 RMS 0.000000241 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 40 49 51 DE= 1.91D-11 DEPred=-2.99D-11 R=-6.40D-01 Trust test=-6.40D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00147 0.00262 0.00364 0.00464 0.00595 Eigenvalues --- 0.00737 0.01013 0.01154 0.01485 0.01615 Eigenvalues --- 0.01757 0.01798 0.01858 0.02043 0.02099 Eigenvalues --- 0.02148 0.02159 0.02164 0.02195 0.02201 Eigenvalues --- 0.02210 0.02213 0.02218 0.02234 0.02245 Eigenvalues --- 0.02266 0.02269 0.02281 0.02329 0.02343 Eigenvalues --- 0.02495 0.02501 0.03111 0.03751 0.04478 Eigenvalues --- 0.04798 0.05050 0.05167 0.05417 0.05515 Eigenvalues --- 0.05662 0.05857 0.06678 0.06900 0.07192 Eigenvalues --- 0.07938 0.08486 0.08714 0.09424 0.12623 Eigenvalues --- 0.13796 0.15451 0.15834 0.15956 0.15971 Eigenvalues --- 0.15984 0.15995 0.16000 0.16004 0.16007 Eigenvalues --- 0.16009 0.16030 0.16337 0.17630 0.17891 Eigenvalues --- 0.18914 0.19534 0.21493 0.22007 0.22112 Eigenvalues --- 0.22651 0.22895 0.23149 0.23618 0.23974 Eigenvalues --- 0.24557 0.24680 0.24835 0.24907 0.24940 Eigenvalues --- 0.25186 0.25284 0.25588 0.25988 0.27400 Eigenvalues --- 0.29017 0.29545 0.30061 0.30549 0.30887 Eigenvalues --- 0.33103 0.33963 0.34134 0.34521 0.34559 Eigenvalues --- 0.34648 0.34755 0.34910 0.35348 0.35466 Eigenvalues --- 0.35490 0.35497 0.35531 0.35567 0.35598 Eigenvalues --- 0.35780 0.35860 0.36089 0.36447 0.36885 Eigenvalues --- 0.38231 0.39138 0.39616 0.41918 0.42552 Eigenvalues --- 0.42968 0.44003 0.45541 0.45823 0.46312 Eigenvalues --- 0.46496 0.46983 0.47204 0.47497 0.47595 Eigenvalues --- 0.48067 0.49173 0.49815 0.50513 0.52325 Eigenvalues --- 0.53238 0.53638 0.54203 0.56207 0.60086 Eigenvalues --- 0.64772 0.68172 1.29936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-6.47083217D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47182415D-03 Quartic linear search produced a step of -0.53473. 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 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.511061D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947557 6.664984 2 9 0 -2.011439 10.803154 2.889704 3 9 0 2.350530 9.529330 -0.057314 4 8 0 1.107024 8.410689 4.442316 5 7 0 1.134133 11.170780 5.057470 6 7 0 2.182752 10.901540 5.860797 7 7 0 2.701588 12.555791 4.412609 8 7 0 -0.483075 7.355953 6.490683 9 7 0 3.712695 4.224866 12.039285 10 6 0 3.095451 11.756209 5.439164 11 6 0 1.462062 12.153109 4.199041 12 6 0 -0.086758 10.392975 5.137943 13 6 0 -0.044987 9.172825 4.182739 14 6 0 -1.330251 8.307987 4.366149 15 6 0 -1.303602 7.079404 3.446996 16 6 0 -1.463264 7.860876 5.798781 17 6 0 -2.194690 7.256002 8.035867 18 6 0 -0.876000 7.013162 7.769690 19 6 0 2.938078 4.698180 11.320438 20 6 0 0.107472 6.424425 8.696819 21 6 0 -0.142995 6.371962 10.074299 22 6 0 0.779600 5.803739 10.938387 23 6 0 1.975763 5.285686 10.427633 24 6 0 2.242400 5.340190 9.055294 25 6 0 1.310171 5.907503 8.199262 26 6 0 0.061125 9.664451 2.744141 27 6 0 1.175344 9.353115 1.965874 28 6 0 1.265919 9.842400 0.671862 29 6 0 0.286743 10.640920 0.103432 30 6 0 -0.829754 10.957558 0.870865 31 6 0 -0.920161 10.467483 2.162845 32 1 0 4.075902 11.809021 5.890738 33 1 0 0.774330 12.537248 3.458003 34 1 0 0.973664 7.975171 5.303824 35 1 0 -2.195495 8.928289 4.118794 36 1 0 -2.751201 7.051521 8.938431 37 1 0 -1.057088 6.792503 10.479361 38 1 0 0.584390 5.766257 12.004020 39 1 0 3.171385 4.937432 8.667825 40 1 0 1.505809 5.947206 7.133998 41 1 0 1.965638 8.736293 2.373694 42 1 0 0.400122 11.002520 -0.911414 43 1 0 -1.629012 11.578372 0.483632 44 1 0 -0.935051 11.038172 4.903736 45 1 0 -0.171276 10.052961 6.171622 46 1 0 -0.415690 6.478943 3.655594 47 1 0 -2.191484 6.465246 3.611225 48 1 0 -1.283133 7.386035 2.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660493 4.226027 4.800451 0.000000 5 N 5.455283 3.837835 5.507721 2.827941 0.000000 6 N 5.987649 5.140848 6.077430 3.061637 1.348120 7 N 7.641797 5.253913 5.409521 4.441328 2.188839 8 N 2.555507 5.214033 7.458495 2.799409 4.384332 9 N 9.343823 12.639400 13.278575 9.056742 10.180395 10 C 7.260429 5.786915 5.977053 4.017469 2.082111 11 C 6.584003 3.949931 5.078400 3.767087 1.345143 12 C 4.072461 2.987846 5.803185 2.416293 1.449838 13 C 4.022173 2.863014 4.882996 1.405475 2.479375 14 C 2.842633 2.978215 5.882759 2.440627 3.840142 15 C 3.723289 3.831178 5.624500 2.928156 5.027478 16 C 1.734116 4.173754 7.184888 2.957815 4.272174 17 C 1.716956 6.252909 9.556497 5.014801 5.939478 18 C 2.539532 6.282319 8.831964 4.117874 5.355610 19 C 8.188708 11.525871 12.374913 8.027705 9.185507 20 C 3.984514 7.575331 9.555448 4.800536 6.068507 21 C 4.696659 8.645517 10.901203 6.118675 7.058915 22 C 6.071682 9.877518 11.715516 7.007306 7.969694 23 C 6.755361 10.156801 11.317380 6.807670 8.011325 24 C 6.293536 9.271119 10.029966 5.656555 7.155882 25 C 4.977569 7.949333 9.075848 4.519054 6.132204 26 C 5.240832 2.369253 3.620467 2.355763 2.961733 27 C 6.417436 3.621003 2.346359 2.650585 3.586582 28 C 7.575755 4.072217 1.343909 4.036257 4.584269 29 C 7.801877 3.615421 2.349614 4.946990 5.053841 30 C 6.868977 2.344340 3.607707 4.795092 4.629252 31 C 5.549113 1.353472 4.062838 3.679113 3.618508 32 H 8.065800 6.861028 6.599487 4.739286 3.123411 33 H 6.731861 3.330249 4.887682 4.255355 2.134242 34 H 4.165475 4.768260 5.749171 0.974504 3.209105 35 H 2.834439 2.249369 6.202215 3.358453 4.122657 36 H 2.452819 7.156054 10.634408 6.078511 6.864836 37 H 4.417724 8.637071 11.407173 6.614214 7.305317 38 H 6.771091 10.732168 12.757576 8.027798 8.818483 39 H 7.120635 9.729082 9.893805 5.846369 7.485966 40 H 4.918538 7.346108 8.078374 3.670549 5.633457 41 H 6.582490 4.511688 2.585895 2.263279 3.717631 42 H 8.834336 4.505982 2.589182 5.989968 6.016200 43 H 7.291884 2.556638 4.508652 5.761188 5.359207 44 H 4.094710 2.295685 6.138701 3.359560 2.079120 45 H 3.531303 3.836662 6.740425 2.705847 2.048156 46 H 4.207405 4.672451 5.544594 2.582485 5.136199 47 H 3.481091 4.401189 6.593685 3.918624 5.940825 48 H 4.619256 3.528186 4.881581 3.307360 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258980 0.000000 8 N 4.480466 6.441955 0.000000 9 N 9.224554 11.339878 7.628576 0.000000 10 C 1.319566 1.359512 5.768345 10.033131 0.000000 11 C 2.201649 1.320677 5.661086 11.375052 2.088874 12 C 2.435535 3.602604 3.348205 10.005495 3.474996 13 C 3.281334 4.363596 2.969773 10.016375 4.256152 14 C 4.615374 5.856767 2.477443 10.048891 5.712130 15 C 5.708750 6.853085 3.164455 10.350799 6.722567 16 C 4.747938 6.427261 1.301709 8.885663 6.007065 17 C 6.097776 8.073989 2.308075 7.753215 7.414872 18 C 5.302765 7.402018 1.381215 6.860041 6.610619 19 C 8.298184 10.464993 6.488034 1.157928 9.188577 20 C 5.691604 7.916915 2.466481 5.385886 6.925912 21 C 6.609067 8.853594 3.731782 4.830893 7.807825 22 C 7.330643 9.584886 4.877068 3.508256 8.428318 23 C 7.241315 9.463708 5.082466 2.596092 8.246588 24 C 6.413812 8.592455 4.250735 3.508549 7.414136 25 C 5.583029 7.776536 2.869317 4.832098 6.709153 26 C 3.968026 4.256251 4.434173 11.372015 4.565712 27 C 4.310791 4.309648 5.216600 11.584934 4.639549 28 C 5.374701 4.839094 6.565065 12.913625 5.453166 29 C 6.067127 5.297850 7.223615 13.977392 6.132107 30 C 5.829044 5.250588 6.683869 13.809294 6.075724 31 C 4.846785 4.747582 5.348163 12.568918 5.340433 32 H 2.099628 2.152039 6.401096 9.770156 1.080738 33 H 3.229956 2.150800 6.133844 12.303174 3.150019 34 H 3.214925 4.976149 1.978423 8.181290 4.337804 35 H 5.108556 6.101354 3.321216 10.943631 6.142851 36 H 6.974121 8.972902 3.350902 7.706311 8.280236 37 H 6.979389 9.173255 4.068970 5.637105 8.202777 38 H 8.164868 10.402395 5.836395 3.487609 9.234842 39 H 6.665386 8.738819 4.893288 3.488196 7.544915 40 H 5.159914 7.246326 2.520730 5.647889 6.256512 41 H 4.110392 4.391738 4.985091 10.808739 4.448986 42 H 7.003629 6.004550 8.298707 14.987673 6.939934 43 H 6.625825 5.928432 7.431464 14.701735 6.849049 44 H 3.264250 3.971085 4.035024 10.905904 4.128826 45 H 2.521536 4.196621 2.733655 9.136815 3.756202 46 H 5.583384 6.871577 2.968403 9.613049 6.584738 47 H 6.623837 7.853605 3.464577 10.531421 7.699827 48 H 6.029627 6.830791 4.169450 11.308837 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339694 1.550137 0.000000 14 C 4.754987 2.547374 1.559964 0.000000 15 C 5.827260 3.914047 2.551047 1.534591 0.000000 16 C 5.435068 2.956856 2.518791 1.506664 2.483362 17 C 7.216282 4.762556 4.810616 3.914174 4.677923 18 C 6.680953 4.355701 4.268600 3.669743 4.344297 19 C 10.414840 8.933284 8.936882 8.922527 9.254899 20 C 7.408289 5.334108 5.287141 4.936554 5.475470 21 C 8.397412 6.367049 6.524179 6.143350 6.765251 22 C 9.284345 7.446933 7.594041 7.342823 7.879594 23 C 9.285513 7.636701 7.628366 7.536951 7.918393 24 C 8.402857 6.804503 6.607800 6.599981 6.859447 25 C 7.418385 5.607364 5.350816 5.237070 5.548800 26 C 3.205117 2.506572 1.523982 2.531172 3.006485 27 C 3.592939 3.568787 2.536968 3.623758 3.675413 28 C 4.221237 4.698804 3.806976 4.768887 4.683797 29 C 4.521294 5.054432 4.348114 5.121328 5.137414 30 C 4.214085 4.367924 3.843130 4.414491 4.679858 31 C 3.558429 3.090522 2.553830 3.112257 3.643509 32 H 3.132475 4.460900 5.181556 6.618769 7.568370 33 H 1.081515 2.856848 3.537777 4.810472 5.840033 34 H 4.349051 2.645333 1.931024 2.509587 3.071832 35 H 4.876846 2.762380 2.165311 1.092980 2.159899 36 H 8.138772 5.719115 5.868572 4.950108 5.679100 37 H 8.632765 6.514267 6.807182 6.304179 7.042531 38 H 10.123235 8.306622 8.554137 8.274257 8.860673 39 H 8.657818 7.269010 6.956981 7.080239 7.202125 40 H 6.865065 5.126925 4.638912 4.612755 4.771650 41 H 3.906420 3.820733 2.739675 3.875075 3.819056 42 H 5.344934 6.099453 5.431050 6.173117 6.106493 43 H 4.867168 5.044436 4.688197 5.085136 5.397049 44 H 2.736024 1.091207 2.188965 2.810532 4.234355 45 H 3.312022 1.091441 2.178587 2.765481 4.189008 46 H 6.001454 4.198237 2.769892 2.164882 1.091995 47 H 6.785700 4.710392 3.502151 2.169638 1.092015 48 H 5.788080 4.239785 2.812113 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715934 3.024266 2.501930 3.721212 1.401048 22 C 5.973090 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939366 3.765108 2.454999 2.421155 25 C 4.155708 3.758882 2.487239 3.722135 1.400448 26 C 3.861019 6.236320 5.758791 10.319572 6.777484 27 C 4.886738 7.252575 6.585414 10.596392 7.417763 28 C 6.136789 8.537789 7.935463 11.943672 8.799119 29 C 6.574814 8.974336 8.560615 12.967921 9.573781 30 C 5.854497 8.179354 7.946961 12.750292 9.092483 31 C 4.506595 6.813988 6.585667 11.490535 7.752108 32 H 6.802843 8.040640 7.145073 9.018888 7.253717 33 H 5.688104 7.593648 7.199289 11.311529 8.078150 34 H 2.489310 4.244966 3.229120 7.127218 3.829820 35 H 2.120822 4.259108 4.328720 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818114 2.734891 2.724665 4.588568 2.160819 38 H 6.861874 5.068419 4.649415 2.673559 3.405615 39 H 6.185298 5.879617 4.636446 2.673580 3.405812 40 H 3.776285 4.027407 2.685774 4.597580 2.150696 41 H 4.924931 7.180515 6.337260 9.863885 6.984227 42 H 7.639951 10.041080 9.638726 13.993003 10.647194 43 H 6.488302 8.720042 8.631038 13.624673 9.850634 44 H 3.342951 5.069689 4.941446 9.816858 6.063085 45 H 2.571668 3.923340 3.505829 8.053078 4.429514 46 H 2.756882 4.791185 4.174094 8.553871 5.068592 47 H 2.695086 4.494748 4.395855 9.426924 5.581230 48 H 3.437679 5.711752 5.399167 10.229292 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038243 9.086637 9.048506 7.955366 6.740408 27 C 8.739099 9.657157 9.422633 8.215964 7.123591 28 C 10.121008 11.043045 10.790857 9.565844 8.493946 29 C 10.854809 11.875921 11.752466 10.585754 9.433722 30 C 10.305461 11.423961 11.461801 10.391239 9.153564 31 C 8.942505 10.082155 10.175663 9.154059 7.887086 32 H 8.053750 8.509277 8.218753 7.431146 6.914222 33 H 9.089973 10.064608 10.129380 9.234855 8.168242 34 H 5.155059 6.041613 5.872900 4.756716 3.573800 35 H 6.798206 8.069749 8.394605 7.545754 6.169688 36 H 2.924849 4.245391 5.261187 5.279997 4.283677 37 H 1.084665 2.135833 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145324 1.083807 41 H 8.326807 9.130199 8.762005 7.500260 6.509142 42 H 11.934108 12.945622 12.796047 11.609964 10.478158 43 H 11.013440 12.183994 12.307537 11.286105 10.016411 44 H 7.009679 8.170455 8.489840 7.732958 6.498098 45 H 5.364834 6.456168 6.741685 6.029230 4.846733 46 H 6.425385 7.411052 7.280345 6.125273 4.893879 47 H 6.780585 7.934245 8.075935 7.110764 5.798512 48 H 7.825675 8.926516 8.915922 7.805350 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533416 5.463449 6.245021 7.015348 7.070331 33 H 3.044869 3.539205 3.907231 3.884192 3.429546 34 H 3.199745 3.616810 5.002703 5.884060 5.638978 35 H 2.742981 4.022202 4.969742 5.021728 4.065985 36 H 7.287373 8.326563 9.605334 10.008502 9.167045 37 H 8.326590 9.166240 10.530208 11.147919 10.474854 38 H 10.060570 10.676102 12.062224 12.863706 12.365135 39 H 8.191974 8.270344 9.572092 10.686429 10.632197 40 H 5.930924 6.198300 7.549125 8.540839 8.353760 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410215 3.874690 3.380777 2.166445 1.083593 44 H 2.746511 3.990516 4.917611 4.969256 4.035050 45 H 3.457249 4.471184 5.688341 6.113788 5.417556 46 H 3.347470 3.694240 4.800345 5.516641 5.290005 47 H 4.007617 4.731015 5.656736 5.990199 5.435509 48 H 2.667855 3.178201 3.938755 4.281076 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376329 0.000000 33 H 2.971979 4.165201 0.000000 34 H 4.434405 4.966564 4.925377 0.000000 35 H 2.796665 7.125225 4.720286 3.515153 0.000000 36 H 7.805772 8.861805 8.518079 5.285653 5.201919 37 H 9.093331 8.518715 9.255034 5.684087 6.805465 38 H 11.009720 9.277816 10.904898 7.065654 8.938848 39 H 9.467681 7.466532 9.520784 5.037295 8.088512 40 H 7.143571 6.520119 7.581336 2.783048 5.628318 41 H 3.371842 5.124888 4.128220 3.185746 4.516333 42 H 3.388286 7.773743 4.646206 6.937073 6.028488 43 H 2.134549 7.863590 3.942383 6.556770 4.534121 44 H 2.799712 5.165079 2.694319 3.631148 2.580012 45 H 4.099140 4.604472 3.798629 2.526098 3.094584 46 H 4.288501 7.319837 6.177236 2.624055 3.062932 47 H 4.442069 8.545891 6.759345 3.893961 2.514801 48 H 3.111713 7.776602 5.647124 3.725486 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304685 0.000000 38 H 4.709131 2.464187 0.000000 39 H 6.294413 4.960135 4.302289 0.000000 40 H 4.753696 4.298188 4.959725 2.479196 0.000000 41 H 8.257288 8.866624 10.172126 7.449916 5.536329 42 H 11.070713 12.231004 13.937749 11.671633 9.565950 43 H 9.655844 11.097128 13.091951 11.581317 9.260912 44 H 5.955716 7.009151 8.973061 8.261369 6.070403 45 H 4.829068 5.474656 7.277619 6.600988 4.538282 46 H 5.804380 6.861013 8.438264 6.353410 4.009264 47 H 5.388518 6.968877 8.867529 7.527535 5.133056 48 H 6.710707 8.105459 9.918222 8.070860 5.680696 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484836 5.966567 4.506741 0.000000 45 H 4.552392 7.169209 6.066721 1.778069 0.000000 46 H 3.522729 6.479650 6.126799 4.755434 4.377640 47 H 4.895999 6.910684 6.020156 4.915370 4.848564 48 H 3.518287 5.183626 4.622042 4.442280 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922256785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000003 -0.000003 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000006 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2434 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3131 1480. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000250 -0.000002857 -0.000001274 2 9 -0.000000837 -0.000001329 -0.000000174 3 9 0.000001193 0.000002886 0.000000720 4 8 0.000000664 0.000000704 0.000000409 5 7 -0.000001897 0.000000932 0.000000796 6 7 -0.000001881 0.000001266 0.000000572 7 7 -0.000002657 0.000001744 0.000001606 8 7 0.000000377 -0.000000919 -0.000000426 9 7 0.000001069 0.000001371 -0.000000064 10 6 -0.000002525 0.000002551 0.000002230 11 6 -0.000003315 0.000001061 0.000001600 12 6 -0.000001430 -0.000000739 0.000000083 13 6 -0.000000435 0.000000581 -0.000000046 14 6 0.000000954 -0.000000942 -0.000000551 15 6 0.000001929 -0.000000686 -0.000000562 16 6 0.000000354 -0.000001883 -0.000000717 17 6 -0.000000024 -0.000002856 -0.000001084 18 6 0.000000587 -0.000001432 -0.000000866 19 6 0.000001368 0.000000737 0.000000267 20 6 0.000000675 -0.000001031 -0.000000472 21 6 0.000000293 -0.000001364 -0.000000798 22 6 0.000000627 -0.000001056 -0.000000695 23 6 0.000000866 0.000000212 -0.000000256 24 6 0.000001227 0.000000795 0.000000213 25 6 0.000001012 0.000000086 -0.000000260 26 6 -0.000000132 0.000000398 0.000000083 27 6 0.000000692 0.000001369 0.000000377 28 6 0.000000111 0.000001833 0.000001064 29 6 0.000000349 0.000001242 0.000000131 30 6 -0.000000356 0.000000044 0.000000269 31 6 -0.000000581 -0.000000241 0.000000274 32 1 -0.000002689 0.000002980 0.000001971 33 1 -0.000002486 0.000000838 0.000000935 34 1 0.000000369 0.000000501 0.000000003 35 1 0.000000005 -0.000001658 -0.000000887 36 1 0.000000092 -0.000003279 -0.000001363 37 1 -0.000000322 -0.000002202 -0.000000858 38 1 0.000000066 -0.000001300 -0.000000526 39 1 0.000001845 0.000001616 0.000000157 40 1 0.000001539 0.000000640 -0.000000234 41 1 0.000000785 0.000002109 0.000000519 42 1 0.000000079 0.000001495 0.000000625 43 1 -0.000000859 -0.000000451 0.000000028 44 1 -0.000001973 -0.000000790 -0.000000154 45 1 -0.000001454 -0.000000477 0.000000223 46 1 0.000002278 -0.000000143 -0.000000777 47 1 0.000002242 -0.000001700 -0.000001270 48 1 0.000001957 -0.000000654 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001263 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 0.000000124 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 38 51 52 DE= -1.82D-12 DEPred=-6.51D-11 R= 2.79D-02 Trust test= 2.79D-02 RLast= 6.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00214 0.00268 0.00383 0.00630 Eigenvalues --- 0.00739 0.00995 0.01100 0.01428 0.01638 Eigenvalues --- 0.01749 0.01819 0.01862 0.02038 0.02104 Eigenvalues --- 0.02148 0.02158 0.02171 0.02194 0.02204 Eigenvalues --- 0.02210 0.02212 0.02234 0.02243 0.02255 Eigenvalues --- 0.02265 0.02268 0.02278 0.02310 0.02422 Eigenvalues --- 0.02448 0.02493 0.03189 0.03885 0.04467 Eigenvalues --- 0.04823 0.04968 0.05159 0.05417 0.05560 Eigenvalues --- 0.05659 0.05993 0.06690 0.06839 0.07489 Eigenvalues --- 0.07938 0.08497 0.08741 0.09435 0.12705 Eigenvalues --- 0.14434 0.15521 0.15846 0.15957 0.15971 Eigenvalues --- 0.15985 0.15995 0.16001 0.16005 0.16009 Eigenvalues --- 0.16015 0.16037 0.16343 0.17562 0.17960 Eigenvalues --- 0.19072 0.20097 0.21757 0.21997 0.22022 Eigenvalues --- 0.22716 0.22941 0.23175 0.23658 0.24020 Eigenvalues --- 0.24462 0.24664 0.24850 0.24945 0.25065 Eigenvalues --- 0.25218 0.25305 0.25789 0.25982 0.27412 Eigenvalues --- 0.28941 0.29431 0.30040 0.30553 0.30875 Eigenvalues --- 0.33207 0.33939 0.34203 0.34556 0.34577 Eigenvalues --- 0.34647 0.34757 0.34934 0.35377 0.35447 Eigenvalues --- 0.35493 0.35497 0.35544 0.35562 0.35604 Eigenvalues --- 0.35803 0.35863 0.36099 0.36299 0.37365 Eigenvalues --- 0.38454 0.39155 0.39454 0.41891 0.42554 Eigenvalues --- 0.43023 0.43986 0.45749 0.45824 0.46442 Eigenvalues --- 0.46563 0.47012 0.47287 0.47547 0.47972 Eigenvalues --- 0.48114 0.49284 0.50138 0.50512 0.52378 Eigenvalues --- 0.53190 0.53660 0.54247 0.56201 0.60273 Eigenvalues --- 0.64758 0.68286 1.30259 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.66873588D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34535419D-03 Quartic linear search produced a step of -0.56881. Iteration 1 RMS(Cart)= 0.00003346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 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1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 0.00000 1.91764 A34 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 -0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 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2.09022 A58 2.09131 0.00000 0.00000 -0.00000 0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 -0.00000 0.00000 -0.00000 2.08370 A65 2.09473 0.00000 -0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09492 A71 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 -0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 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0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 -0.00000 -0.00000 -0.00001 -0.01955 D106 3.10939 -0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.800841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947532 6.664966 2 9 0 -2.011442 10.803157 2.889713 3 9 0 2.350519 9.529354 -0.057325 4 8 0 1.107019 8.410676 4.442303 5 7 0 1.134142 11.170749 5.057482 6 7 0 2.182753 10.901485 5.860812 7 7 0 2.701607 12.555769 4.412668 8 7 0 -0.483081 7.355936 6.490670 9 7 0 3.712718 4.224942 12.039301 10 6 0 3.095458 11.756164 5.439209 11 6 0 1.462079 12.153101 4.199083 12 6 0 -0.086762 10.392961 5.137938 13 6 0 -0.044992 9.172816 4.182731 14 6 0 -1.330255 8.307977 4.366137 15 6 0 -1.303602 7.079397 3.446980 16 6 0 -1.463269 7.860857 5.798767 17 6 0 -2.194697 7.255978 8.035851 18 6 0 -0.876006 7.013145 7.769677 19 6 0 2.938095 4.698237 11.320448 20 6 0 0.107470 6.424421 8.696810 21 6 0 -0.142980 6.372004 10.074295 22 6 0 0.779620 5.803799 10.938389 23 6 0 1.975771 5.285719 10.427636 24 6 0 2.242391 5.340176 9.055292 25 6 0 1.310156 5.907471 8.199253 26 6 0 0.061119 9.664450 2.744136 27 6 0 1.175336 9.353119 1.965863 28 6 0 1.265909 9.842417 0.671856 29 6 0 0.286735 10.640946 0.103435 30 6 0 -0.829759 10.957579 0.870874 31 6 0 -0.920166 10.467492 2.162849 32 1 0 4.075907 11.808960 5.890791 33 1 0 0.774358 12.537256 3.458044 34 1 0 0.973658 7.975155 5.303809 35 1 0 -2.195500 8.928278 4.118783 36 1 0 -2.751208 7.051496 8.938416 37 1 0 -1.057063 6.792572 10.479355 38 1 0 0.584426 5.766354 12.004026 39 1 0 3.171368 4.937399 8.667823 40 1 0 1.505782 5.947141 7.133986 41 1 0 1.965630 8.736292 2.373676 42 1 0 0.400113 11.002555 -0.911408 43 1 0 -1.629018 11.578397 0.483648 44 1 0 -0.935038 11.038173 4.903711 45 1 0 -0.171303 10.052951 6.171615 46 1 0 -0.415682 6.478946 3.655564 47 1 0 -2.191476 6.465228 3.611217 48 1 0 -1.283150 7.386032 2.398807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828322 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660494 4.226026 4.800456 0.000000 5 N 5.455284 3.837843 5.507723 2.827930 0.000000 6 N 5.987637 5.140853 6.077436 3.061617 1.348120 7 N 7.641796 5.253939 5.409556 4.441327 2.188838 8 N 2.555507 5.214030 7.458503 2.799411 4.384317 9 N 9.343823 12.639378 13.278581 9.056733 10.180328 10 C 7.260419 5.786931 5.977081 4.017462 2.082111 11 C 6.584008 3.949955 5.078423 3.767090 1.345142 12 C 4.072466 2.987836 5.803181 2.416293 1.449839 13 C 4.022174 2.863011 4.882997 1.405476 2.479372 14 C 2.842632 2.978216 5.882761 2.440625 3.840140 15 C 3.723287 3.831184 5.624504 2.928151 5.027472 16 C 1.734116 4.173753 7.184892 2.957816 4.272170 17 C 1.716956 6.252903 9.556502 5.014803 5.939468 18 C 2.539531 6.282313 8.831972 4.117876 5.355592 19 C 8.188708 11.525852 12.374920 8.027698 9.185445 20 C 3.984514 7.575321 9.555457 4.800536 6.068475 21 C 4.696659 8.645489 10.901197 6.118661 7.058852 22 C 6.071681 9.877489 11.715511 7.007292 7.969624 23 C 6.755360 10.156784 11.317388 6.807665 8.011272 24 C 6.293535 9.271118 10.029990 5.656564 7.155857 25 C 4.977567 7.949337 9.075873 4.519068 6.132194 26 C 5.240832 2.369252 3.620467 2.355764 2.961737 27 C 6.417437 3.621003 2.346359 2.650588 3.586584 28 C 7.575755 4.072216 1.343909 4.036260 4.584271 29 C 7.801877 3.615422 2.349614 4.946993 5.053847 30 C 6.868975 2.344341 3.607707 4.795094 4.629259 31 C 5.549111 1.353472 4.062839 3.679114 3.618515 32 H 8.065786 6.861044 6.599519 4.739278 3.123412 33 H 6.731875 3.330283 4.887697 4.255360 2.134242 34 H 4.165475 4.768257 5.749177 0.974504 3.209089 35 H 2.834439 2.249369 6.202214 3.358453 4.122662 36 H 2.452821 7.156048 10.634413 6.078513 6.864826 37 H 4.417724 8.637030 11.407156 6.614190 7.305239 38 H 6.771091 10.732129 12.757564 8.027777 8.818398 39 H 7.120634 9.729090 9.893839 5.846385 7.485954 40 H 4.918537 7.346128 8.078414 3.670583 5.633477 41 H 6.582492 4.511688 2.585894 2.263284 3.717630 42 H 8.834335 4.505982 2.589182 5.989972 6.016206 43 H 7.291881 2.556638 4.508652 5.761189 5.359216 44 H 4.094743 2.295662 6.138672 3.359559 2.079117 45 H 3.531294 3.836639 6.740433 2.705863 2.048158 46 H 4.207414 4.672449 5.544583 2.582471 5.136180 47 H 3.481083 4.401206 6.593693 3.918615 5.940821 48 H 4.619249 3.528193 4.881594 3.307367 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480436 6.441940 0.000000 9 N 9.224464 11.339777 7.628575 0.000000 10 C 1.319567 1.359512 5.768320 10.033022 0.000000 11 C 2.201648 1.320678 5.661078 11.374976 2.088874 12 C 2.435538 3.602604 3.348205 10.005464 3.474998 13 C 3.281326 4.363605 2.969774 10.016363 4.256154 14 C 4.615361 5.856775 2.477443 10.048890 5.712129 15 C 5.708731 6.853095 3.164455 10.350814 6.722563 16 C 4.747920 6.427259 1.301709 8.885662 6.007054 17 C 6.097753 8.073973 2.308075 7.753215 7.414848 18 C 5.302731 7.401993 1.381215 6.860040 6.610585 19 C 8.298100 10.464901 6.488033 1.157928 9.188475 20 C 5.691554 7.916871 2.466481 5.385886 6.925859 21 C 6.608984 8.853510 3.731777 4.830893 7.807732 22 C 7.330551 9.584788 4.877064 3.508255 8.428211 23 C 7.241240 9.463630 5.082465 2.596092 8.246500 24 C 6.413768 8.592416 4.250738 3.508548 7.414087 25 C 5.583001 7.776517 2.869321 4.832098 6.709125 26 C 3.968029 4.256278 4.434175 11.372006 4.565731 27 C 4.310795 4.309678 5.216605 11.584932 4.639571 28 C 5.374708 4.839130 6.565070 12.913624 5.453194 29 C 6.067137 5.297891 7.223619 13.977387 6.132138 30 C 5.829053 5.250626 6.683870 13.809282 6.075751 31 C 4.846791 4.747613 5.348164 12.568903 5.340454 32 H 2.099629 2.152038 6.401067 9.770027 1.080738 33 H 3.229956 2.150800 6.133845 12.303109 3.150020 34 H 3.214898 4.976139 1.978423 8.181283 4.337787 35 H 5.108552 6.101370 3.321217 10.943628 6.142857 36 H 6.974097 8.972882 3.350902 7.706311 8.280209 37 H 6.979292 9.173153 4.068961 5.637106 8.202667 38 H 8.164759 10.402275 5.836389 3.487608 9.234713 39 H 6.665358 8.738798 4.893293 3.488196 7.544884 40 H 5.159921 7.246346 2.520740 5.647889 6.256524 41 H 4.110392 4.391760 4.985098 10.808742 4.449003 42 H 7.003640 6.004593 8.298711 14.987670 6.939967 43 H 6.625836 5.928471 7.431465 14.701720 6.849077 44 H 3.264253 3.971072 4.035044 10.905889 4.128822 45 H 2.521545 4.196619 2.733659 9.136796 3.756206 46 H 5.583353 6.871570 2.968413 9.613077 6.584718 47 H 6.623816 7.853616 3.464567 10.531428 7.699820 48 H 6.029624 6.830821 4.169455 11.308859 6.893062 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339705 1.550135 0.000000 14 C 4.754999 2.547373 1.559963 0.000000 15 C 5.827274 3.914044 2.551045 1.534591 0.000000 16 C 5.435072 2.956859 2.518793 1.506664 2.483360 17 C 7.216275 4.762558 4.810618 3.914175 4.677924 18 C 6.680938 4.355699 4.268600 3.669743 4.344299 19 C 10.414771 8.933257 8.936872 8.922526 9.254914 20 C 7.408258 5.334099 5.287139 4.936554 5.475476 21 C 8.397345 6.367015 6.524161 6.143344 6.765261 22 C 9.284268 7.446896 7.594023 7.342818 7.879605 23 C 9.285455 7.636679 7.628358 7.536950 7.918405 24 C 8.402833 6.804503 6.607807 6.599986 6.859456 25 C 7.418378 5.607375 5.350827 5.237077 5.548806 26 C 3.205144 2.506568 1.523981 2.531172 3.006485 27 C 3.592964 3.568784 2.536969 3.623758 3.675412 28 C 4.221264 4.698798 3.806976 4.768887 4.683800 29 C 4.521325 5.054425 4.348115 5.121331 5.137421 30 C 4.214116 4.367914 3.843128 4.414493 4.679866 31 C 3.558457 3.090512 2.553828 3.112259 3.643515 32 H 3.132476 4.460903 5.181557 6.618765 7.568362 33 H 1.081515 2.856847 3.537791 4.810492 5.840057 34 H 4.349046 2.645333 1.931024 2.509584 3.071826 35 H 4.876865 2.762381 2.165311 1.092980 2.159898 36 H 8.138761 5.719117 5.868573 4.950109 5.679103 37 H 8.632680 6.514217 6.807153 6.304167 7.042539 38 H 10.123139 8.306573 8.554110 8.274249 8.860687 39 H 8.657809 7.269021 6.956995 7.080248 7.202133 40 H 6.865093 5.126960 4.638942 4.612769 4.771651 41 H 3.906438 3.820734 2.739677 3.875076 3.819053 42 H 5.344965 6.099445 5.431050 6.173119 6.106501 43 H 4.867199 5.044425 4.688195 5.085139 5.397058 44 H 2.736007 1.091208 2.188962 2.810543 4.234361 45 H 3.312016 1.091441 2.178590 2.765475 4.189005 46 H 6.001452 4.198229 2.769882 2.164881 1.091994 47 H 6.785717 4.710391 3.502150 2.169638 1.092015 48 H 5.788111 4.239788 2.812119 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737127 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715929 3.024270 2.501930 3.721212 1.401048 22 C 5.973086 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939364 3.765107 2.454999 2.421154 25 C 4.155712 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236321 5.758792 10.319564 6.777483 27 C 4.886741 7.252578 6.585419 10.596391 7.417767 28 C 6.136791 8.537792 7.935467 11.943672 8.799123 29 C 6.574817 8.974338 8.560617 12.967918 9.573783 30 C 5.854498 8.179352 7.946960 12.750282 9.092480 31 C 4.506595 6.813986 6.585665 11.490522 7.752103 32 H 6.802828 8.040611 7.145034 9.018769 7.253655 33 H 5.688116 7.593649 7.199284 11.311471 8.078129 34 H 2.489310 4.244967 3.229121 7.127212 3.829819 35 H 2.120824 4.259109 4.328721 9.803623 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818106 2.734898 2.724664 4.588569 2.160818 38 H 6.861868 5.068423 4.649415 2.673558 3.405615 39 H 6.185302 5.879614 4.636445 2.673580 3.405811 40 H 3.776292 4.027401 2.685773 4.597581 2.150696 41 H 4.924935 7.180521 6.337267 9.863890 6.984235 42 H 7.639954 10.041082 9.638729 13.993001 10.647197 43 H 6.488302 8.720039 8.631036 13.624660 9.850629 44 H 3.342977 5.069719 4.941468 9.816847 6.063096 45 H 2.571666 3.923335 3.505828 8.053062 4.429509 46 H 2.756888 4.791199 4.174109 8.553899 5.068611 47 H 2.695077 4.494740 4.395846 9.426929 5.581225 48 H 3.437677 5.711751 5.399171 10.229312 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038227 9.086620 9.048500 7.955375 6.740422 27 C 8.739088 9.657147 9.422635 8.215980 7.123610 28 C 10.120997 11.043034 10.790859 9.565861 8.493966 29 C 10.854794 11.875907 11.752465 10.585769 9.433740 30 C 10.305441 11.423940 11.461793 10.391248 9.153577 31 C 8.942483 10.082133 10.175653 9.154065 7.887097 32 H 8.053646 8.509155 8.218651 7.431085 6.914185 33 H 9.089918 10.064543 10.129334 9.234840 8.168243 34 H 5.155047 6.041600 5.872895 4.756724 3.573814 35 H 6.798197 8.069742 8.394603 7.545759 6.169695 36 H 2.924856 4.245396 5.261186 5.279991 4.283670 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150513 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326802 9.130194 8.762011 7.500280 6.509165 42 H 11.934094 12.945608 12.796047 11.609980 10.478177 43 H 11.013417 12.183971 12.307526 11.286111 10.016422 44 H 7.009667 8.170439 8.489835 7.732972 6.498123 45 H 5.364800 6.456135 6.741672 6.029242 4.846755 46 H 6.425411 7.411080 7.280370 6.125293 4.893895 47 H 6.780590 7.934252 8.075937 7.110758 5.798499 48 H 7.825685 8.926530 8.915939 7.805368 6.523538 26 27 28 29 30 26 C 0.000000 27 C 1.394316 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824491 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718952 2.393300 1.384760 32 H 5.533434 5.463472 6.245051 7.015381 7.070359 33 H 3.044896 3.539226 3.907252 3.884221 3.429581 34 H 3.199746 3.616814 5.002706 5.884063 5.638979 35 H 2.742979 4.022200 4.969739 5.021727 4.065984 36 H 7.287374 8.326566 9.605336 10.008503 9.167043 37 H 8.326562 9.166218 10.530185 11.147892 10.474820 38 H 10.060545 10.676084 12.062204 12.863682 12.365104 39 H 8.191992 8.270369 9.572120 10.686454 10.632216 40 H 5.930955 6.198336 7.549161 8.540874 8.353790 41 H 2.150786 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746490 3.990493 4.917580 4.969222 4.035016 45 H 3.457249 4.471191 5.688343 6.113783 5.417543 46 H 3.347458 3.694225 4.800333 5.516634 5.290001 47 H 4.007622 4.731018 5.656745 5.990216 5.435529 48 H 2.667864 3.178212 3.938768 4.281091 3.911022 31 32 33 34 35 31 C 0.000000 32 H 6.376350 0.000000 33 H 2.972014 4.165201 0.000000 34 H 4.434404 4.966544 4.925377 0.000000 35 H 2.796665 7.125229 4.720313 3.515151 0.000000 36 H 7.805770 8.861771 8.518078 5.285654 5.201921 37 H 9.093297 8.518595 9.254961 5.684066 6.805450 38 H 11.009689 9.277671 10.904815 7.065636 8.938836 39 H 9.467696 7.466489 9.520782 5.037309 8.088520 40 H 7.143598 6.520123 7.581368 2.783082 5.628331 41 H 3.371842 5.124906 4.128234 3.185753 4.516332 42 H 3.388286 7.773780 4.646233 6.937076 6.028486 43 H 2.134549 7.863620 3.942418 6.556770 4.534120 44 H 2.799682 5.165077 2.694297 3.631154 2.580026 45 H 4.099127 4.604479 3.798620 2.526115 3.094572 46 H 4.288496 7.319813 6.177243 2.624046 3.062932 47 H 4.442085 8.545878 6.759376 3.893947 2.514807 48 H 3.111724 7.776615 5.647162 3.725491 2.483792 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709140 2.464189 0.000000 39 H 6.294404 4.960135 4.302288 0.000000 40 H 4.753685 4.298188 4.959725 2.479196 0.000000 41 H 8.257294 8.866609 10.172114 7.449946 5.536369 42 H 11.070714 12.230977 13.937725 11.671660 9.565985 43 H 9.655840 11.097091 13.091917 11.581334 9.260940 44 H 5.955746 7.009125 8.973033 8.261390 6.070448 45 H 4.829060 5.474602 7.277572 6.601013 4.538331 46 H 5.804396 6.861039 8.438294 6.353427 4.009271 47 H 5.388511 6.968886 8.867541 7.527524 5.133033 48 H 6.710707 8.105465 9.918237 8.070880 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484820 5.966531 4.506707 0.000000 45 H 4.552408 7.169203 6.066704 1.778071 0.000000 46 H 3.522711 6.479644 6.126797 4.755434 4.377641 47 H 4.895995 6.910702 6.020179 4.915385 4.848556 48 H 3.518296 5.183641 4.622054 4.442281 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358969 0.0722496 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926754180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000049 -0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000103 -0.000002940 -0.000001075 2 9 -0.000001224 -0.000001204 -0.000000285 3 9 0.000000810 0.000002888 0.000001089 4 8 0.000000077 0.000001139 0.000000149 5 7 -0.000002787 0.000001129 0.000001550 6 7 -0.000002048 0.000001844 0.000001612 7 7 -0.000003232 0.000002630 0.000001944 8 7 0.000000942 -0.000000857 -0.000000579 9 7 0.000001329 0.000001156 0.000000184 10 6 -0.000002528 0.000001627 0.000001113 11 6 -0.000001775 0.000000610 0.000000298 12 6 -0.000000731 0.000000229 -0.000000032 13 6 0.000000067 -0.000000813 0.000000135 14 6 0.000000381 -0.000001093 -0.000000841 15 6 0.000001731 -0.000001032 -0.000001166 16 6 0.000000401 -0.000001353 -0.000000683 17 6 0.000000221 -0.000002567 -0.000001140 18 6 0.000000353 -0.000001421 -0.000000852 19 6 0.000001284 0.000000652 0.000000138 20 6 0.000000532 -0.000000875 -0.000000409 21 6 0.000000177 -0.000001441 -0.000000672 22 6 -0.000000080 -0.000000781 -0.000000351 23 6 0.000000996 0.000000208 -0.000000112 24 6 0.000001453 0.000000847 -0.000000615 25 6 0.000001366 0.000000187 -0.000000302 26 6 0.000000365 0.000000573 0.000000214 27 6 0.000000203 0.000001545 0.000000700 28 6 0.000000961 0.000001853 0.000000094 29 6 -0.000000137 0.000001096 0.000000778 30 6 -0.000000599 0.000000104 0.000000195 31 6 -0.000000209 -0.000000413 -0.000000409 32 1 -0.000002834 0.000002908 0.000002080 33 1 -0.000002707 0.000000937 0.000001278 34 1 0.000000547 0.000000529 0.000000098 35 1 0.000000145 -0.000001854 -0.000000614 36 1 -0.000000004 -0.000003360 -0.000001431 37 1 -0.000000244 -0.000002371 -0.000000866 38 1 0.000000016 -0.000001359 -0.000000514 39 1 0.000001913 0.000001572 0.000000169 40 1 0.000001539 0.000000614 -0.000000140 41 1 0.000000916 0.000001978 0.000000667 42 1 0.000000193 0.000001511 0.000000524 43 1 -0.000000791 -0.000000457 0.000000065 44 1 -0.000002004 -0.000001107 0.000000536 45 1 -0.000001458 -0.000000695 0.000000187 46 1 0.000002260 -0.000000217 -0.000000630 47 1 0.000002328 -0.000001574 -0.000001332 48 1 0.000001991 -0.000000583 -0.000000749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003360 RMS 0.000001275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000558 RMS 0.000000154 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= 2.73D-12 DEPred=-7.80D-12 R=-3.50D-01 Trust test=-3.50D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00093 0.00151 0.00231 0.00378 0.00719 Eigenvalues --- 0.00738 0.00954 0.01090 0.01523 0.01674 Eigenvalues --- 0.01746 0.01822 0.01923 0.02068 0.02104 Eigenvalues --- 0.02149 0.02157 0.02168 0.02190 0.02203 Eigenvalues --- 0.02210 0.02212 0.02233 0.02235 0.02244 Eigenvalues --- 0.02266 0.02270 0.02277 0.02378 0.02392 Eigenvalues --- 0.02490 0.02632 0.03203 0.03897 0.04503 Eigenvalues --- 0.04870 0.05083 0.05248 0.05462 0.05557 Eigenvalues --- 0.05667 0.05902 0.06688 0.06953 0.07557 Eigenvalues --- 0.08209 0.08534 0.08756 0.09466 0.12804 Eigenvalues --- 0.13923 0.15531 0.15789 0.15959 0.15973 Eigenvalues --- 0.15985 0.15999 0.16002 0.16004 0.16009 Eigenvalues --- 0.16015 0.16053 0.16235 0.17612 0.17877 Eigenvalues --- 0.18885 0.19890 0.21753 0.22011 0.22276 Eigenvalues --- 0.22785 0.22968 0.23140 0.23757 0.24008 Eigenvalues --- 0.24531 0.24673 0.24838 0.24962 0.25090 Eigenvalues --- 0.25191 0.25331 0.25653 0.26000 0.27893 Eigenvalues --- 0.29050 0.29447 0.30170 0.30472 0.30947 Eigenvalues --- 0.33283 0.34033 0.34368 0.34552 0.34580 Eigenvalues --- 0.34686 0.34812 0.34967 0.35366 0.35452 Eigenvalues --- 0.35490 0.35499 0.35548 0.35591 0.35596 Eigenvalues --- 0.35803 0.35858 0.36102 0.36586 0.37417 Eigenvalues --- 0.38458 0.39359 0.39783 0.41976 0.42559 Eigenvalues --- 0.43104 0.43766 0.45622 0.45823 0.46306 Eigenvalues --- 0.46732 0.46997 0.47223 0.47592 0.48021 Eigenvalues --- 0.48150 0.49143 0.50295 0.51194 0.52319 Eigenvalues --- 0.53211 0.53639 0.54224 0.56169 0.60255 Eigenvalues --- 0.64614 0.68097 1.30488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.38166921D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60268 0.39732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94483 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90235 0.00000 0.00000 -0.00000 0.00000 1.90235 A17 1.85970 0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 -0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 0.00000 1.86733 A24 1.91955 0.00000 -0.00000 0.00000 0.00000 1.91955 A25 1.90671 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 -0.00000 0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 -0.00000 -0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-7.364120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947544 6.664978 2 9 0 -2.011440 10.803162 2.889714 3 9 0 2.350505 9.529326 -0.057333 4 8 0 1.107016 8.410681 4.442306 5 7 0 1.134156 11.170756 5.057467 6 7 0 2.182756 10.901509 5.860816 7 7 0 2.701635 12.555753 4.412636 8 7 0 -0.483078 7.355956 6.490683 9 7 0 3.712711 4.224913 12.039297 10 6 0 3.095469 11.756174 5.439204 11 6 0 1.462108 12.153083 4.199046 12 6 0 -0.086753 10.392976 5.137932 13 6 0 -0.044991 9.172824 4.182732 14 6 0 -1.330258 8.307992 4.366148 15 6 0 -1.303616 7.079410 3.446994 16 6 0 -1.463267 7.860876 5.798780 17 6 0 -2.194697 7.255986 8.035860 18 6 0 -0.876004 7.013156 7.769688 19 6 0 2.938091 4.698216 11.320447 20 6 0 0.107471 6.424426 8.696818 21 6 0 -0.143016 6.371923 10.074292 22 6 0 0.779582 5.803710 10.938383 23 6 0 1.975770 5.285708 10.427638 24 6 0 2.242428 5.340251 9.055305 25 6 0 1.310193 5.907553 8.199270 26 6 0 0.061117 9.664449 2.744135 27 6 0 1.175330 9.353110 1.965860 28 6 0 1.265899 9.842398 0.671850 29 6 0 0.286724 10.640924 0.103426 30 6 0 -0.829766 10.957565 0.870867 31 6 0 -0.920169 10.467489 2.162847 32 1 0 4.075913 11.808980 5.890796 33 1 0 0.774397 12.537219 3.457987 34 1 0 0.973654 7.975166 5.303816 35 1 0 -2.195501 8.928297 4.118798 36 1 0 -2.751211 7.051503 8.938422 37 1 0 -1.057130 6.792425 10.479350 38 1 0 0.584356 5.766197 12.004012 39 1 0 3.171432 4.937534 8.667841 40 1 0 1.505849 5.947287 7.134010 41 1 0 1.965624 8.736283 2.373673 42 1 0 0.400098 11.002525 -0.911420 43 1 0 -1.629024 11.578383 0.483639 44 1 0 -0.935027 11.038191 4.903706 45 1 0 -0.171289 10.052972 6.171612 46 1 0 -0.415699 6.478954 3.655575 47 1 0 -2.191493 6.465247 3.611236 48 1 0 -1.283167 7.386045 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828326 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660493 4.226024 4.800457 0.000000 5 N 5.455298 3.837845 5.507720 2.827928 0.000000 6 N 5.987646 5.140856 6.077460 3.061636 1.348119 7 N 7.641811 5.253945 5.409545 4.441319 2.188838 8 N 2.555506 5.214029 7.458502 2.799409 4.384320 9 N 9.343825 12.639389 13.278587 9.056742 10.180355 10 C 7.260429 5.786938 5.977102 4.017472 2.082111 11 C 6.584026 3.949958 5.078397 3.767074 1.345142 12 C 4.072479 2.987835 5.803180 2.416293 1.449840 13 C 4.022178 2.863009 4.882996 1.405475 2.479371 14 C 2.842630 2.978211 5.882760 2.440624 3.840140 15 C 3.723278 3.831175 5.624499 2.928152 5.027471 16 C 1.734116 4.173752 7.184890 2.957813 4.272172 17 C 1.716956 6.252908 9.556501 5.014804 5.939488 18 C 2.539532 6.282317 8.831972 4.117877 5.355607 19 C 8.188711 11.525862 12.374925 8.027705 9.185471 20 C 3.984514 7.575326 9.555458 4.800539 6.068493 21 C 4.696658 8.645522 10.901224 6.118691 7.058931 22 C 6.071681 9.877520 11.715537 7.007320 7.969698 23 C 6.755362 10.156793 11.317391 6.807671 8.011295 24 C 6.293539 9.271101 10.029966 5.656542 7.155820 25 C 4.977571 7.949315 9.075846 4.519038 6.132146 26 C 5.240835 2.369251 3.620467 2.355764 2.961736 27 C 6.417438 3.621003 2.346359 2.650589 3.586581 28 C 7.575755 4.072216 1.343909 4.036261 4.584270 29 C 7.801876 3.615422 2.349614 4.946993 5.053848 30 C 6.868977 2.344341 3.607707 4.795094 4.629261 31 C 5.549114 1.353472 4.062839 3.679112 3.618516 32 H 8.065794 6.861051 6.599553 4.739294 3.123411 33 H 6.731895 3.330281 4.887639 4.255330 2.134241 34 H 4.165472 4.768253 5.749178 0.974504 3.209088 35 H 2.834438 2.249366 6.202216 3.358452 4.122662 36 H 2.452818 7.156052 10.634412 6.078514 6.864848 37 H 4.417721 8.637088 11.407204 6.614240 7.305363 38 H 6.771089 10.732176 12.757604 8.027818 8.818505 39 H 7.120638 9.729055 9.893793 5.846342 7.485877 40 H 4.918543 7.346080 8.078358 3.670510 5.633366 41 H 6.582494 4.511687 2.585893 2.263287 3.717626 42 H 8.834334 4.505982 2.589183 5.989972 6.016208 43 H 7.291884 2.556640 4.508651 5.761189 5.359219 44 H 4.094759 2.295662 6.138673 3.359559 2.079119 45 H 3.531312 3.836638 6.740431 2.705861 2.048157 46 H 4.207405 4.672442 5.544578 2.582474 5.136181 47 H 3.481069 4.401195 6.593688 3.918616 5.940820 48 H 4.619240 3.528179 4.881590 3.307368 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480441 6.441938 0.000000 9 N 9.224496 11.339803 7.628577 0.000000 10 C 1.319566 1.359512 5.768322 10.033051 0.000000 11 C 2.201648 1.320678 5.661077 11.375001 2.088875 12 C 2.435537 3.602605 3.348209 10.005487 3.474998 13 C 3.281338 4.363602 2.969776 10.016375 4.256161 14 C 4.615369 5.856773 2.477445 10.048895 5.712134 15 C 5.708745 6.853089 3.164460 10.350815 6.722572 16 C 4.747923 6.427260 1.301709 8.885665 6.007055 17 C 6.097766 8.073992 2.308074 7.753218 7.414862 18 C 5.302744 7.402005 1.381215 6.860042 6.610596 19 C 8.298129 10.464925 6.488035 1.157928 9.188502 20 C 5.691572 7.916886 2.466481 5.385888 6.925874 21 C 6.609065 8.853595 3.731785 4.830893 7.807817 22 C 7.330630 9.584871 4.877070 3.508256 8.428294 23 C 7.241265 9.463651 5.082467 2.596093 8.246523 24 C 6.413728 8.592364 4.250733 3.508549 7.414037 25 C 5.582949 7.776456 2.869313 4.832100 6.709064 26 C 3.968044 4.256274 4.434175 11.372015 4.565742 27 C 4.310815 4.309668 5.216605 11.584940 4.639587 28 C 5.374730 4.839124 6.565070 12.913632 5.453213 29 C 6.067156 5.297891 7.223618 13.977396 6.132157 30 C 5.829067 5.250631 6.683870 13.809292 6.075767 31 C 4.846802 4.747616 5.348163 12.568914 5.340465 32 H 2.099629 2.152039 6.401069 9.770059 1.080738 33 H 3.229955 2.150801 6.133839 12.303130 3.150020 34 H 3.214912 4.976133 1.978420 8.181292 4.337794 35 H 5.108554 6.101370 3.321218 10.943633 6.142860 36 H 6.974111 8.972905 3.350902 7.706317 8.280225 37 H 6.979419 9.173292 4.068976 5.637104 8.202802 38 H 8.164874 10.402400 5.836398 3.487608 9.234838 39 H 6.665273 8.738693 4.893284 3.488198 7.544782 40 H 5.159800 7.246213 2.520723 5.647889 6.256391 41 H 4.110415 4.391745 4.985099 10.808749 4.449019 42 H 7.003660 6.004595 8.298710 14.987678 6.939988 43 H 6.625848 5.928480 7.431465 14.701731 6.849093 44 H 3.264248 3.971077 4.035048 10.905911 4.128820 45 H 2.521535 4.196617 2.733664 9.136819 3.756198 46 H 5.583372 6.871564 2.968418 9.613078 6.584731 47 H 6.623827 7.853611 3.464572 10.531427 7.699828 48 H 6.029637 6.830811 4.169458 11.308861 6.893070 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754993 2.547374 1.559964 0.000000 15 C 5.827261 3.914045 2.551045 1.534590 0.000000 16 C 5.435072 2.956863 2.518793 1.506664 2.483360 17 C 7.216296 4.762575 4.810623 3.914174 4.677916 18 C 6.680951 4.355714 4.268606 3.669745 4.344298 19 C 10.414794 8.933279 8.936883 8.922531 9.254914 20 C 7.408273 5.334115 5.287145 4.936556 5.475475 21 C 8.397426 6.367078 6.524196 6.143355 6.765251 22 C 9.284345 7.446955 7.594055 7.342828 7.879597 23 C 9.285475 7.636699 7.628368 7.536954 7.918405 24 C 8.402788 6.804478 6.607789 6.599982 6.859465 25 C 7.418323 5.607340 5.350803 5.237070 5.548817 26 C 3.205128 2.506567 1.523980 2.531171 3.006481 27 C 3.592939 3.568783 2.536968 3.623758 3.675410 28 C 4.221241 4.698797 3.806975 4.768886 4.683795 29 C 4.521311 5.054425 4.348113 5.121328 5.137412 30 C 4.214110 4.367914 3.843127 4.414490 4.679855 31 C 3.558451 3.090512 2.553826 3.112256 3.643506 32 H 3.132476 4.460903 5.181568 6.618772 7.568377 33 H 1.081515 2.856846 3.537768 4.810477 5.840028 34 H 4.349034 2.645333 1.931024 2.509582 3.071828 35 H 4.876863 2.762379 2.165311 1.092980 2.159898 36 H 8.138788 5.719135 5.868578 4.950107 5.679093 37 H 8.632812 6.514318 6.807211 6.304187 7.042524 38 H 10.123254 8.306655 8.554157 8.274263 8.860673 39 H 8.657718 7.268967 6.956958 7.080237 7.202148 40 H 6.864972 5.126876 4.638883 4.612753 4.771675 41 H 3.906409 3.820734 2.739678 3.875077 3.819054 42 H 5.344952 6.099445 5.431049 6.173116 6.106491 43 H 4.867199 5.044426 4.688194 5.085135 5.397047 44 H 2.736017 1.091207 2.188963 2.810545 4.234361 45 H 3.312019 1.091441 2.178590 2.765478 4.189007 46 H 6.001439 4.198232 2.769884 2.164881 1.091994 47 H 6.785706 4.710391 3.502150 2.169637 1.092015 48 H 5.788092 4.239784 2.812117 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224407 1.367028 0.000000 19 C 7.737130 6.608798 5.702119 0.000000 20 C 3.595724 2.535416 1.474244 4.227960 0.000000 21 C 4.715936 3.024263 2.501930 3.721212 1.401048 22 C 5.973092 4.402281 3.774170 2.455046 2.421082 23 C 6.315441 5.195709 4.263964 1.438164 2.789796 24 C 5.539917 4.939371 3.765109 2.455000 2.421155 25 C 4.155707 3.758886 2.487239 3.722136 1.400447 26 C 3.861019 6.236325 5.758796 10.319573 6.777487 27 C 4.886740 7.252580 6.585421 10.596398 7.417770 28 C 6.136789 8.537793 7.935469 11.943679 8.799125 29 C 6.574814 8.974339 8.560619 12.967925 9.573785 30 C 5.854496 8.179355 7.946964 12.750291 9.092484 31 C 4.506594 6.813990 6.585668 11.490531 7.752108 32 H 6.802830 8.040622 7.145043 9.018797 7.253669 33 H 5.688113 7.593672 7.199296 11.311490 8.078142 34 H 2.489304 4.244966 3.229121 7.127220 3.829821 35 H 2.120823 4.259108 4.328722 9.803627 5.703623 36 H 3.488730 1.079879 2.209934 6.601527 2.936606 37 H 4.818119 2.734883 2.724664 4.588568 2.160819 38 H 6.861876 5.068415 4.649415 2.673558 3.405615 39 H 6.185295 5.879623 4.636446 2.673582 3.405811 40 H 3.776283 4.027414 2.685775 4.597581 2.150696 41 H 4.924934 7.180523 6.337270 9.863896 6.984238 42 H 7.639951 10.041082 9.638731 13.993008 10.647199 43 H 6.488301 8.720043 8.631040 13.624671 9.850635 44 H 3.342981 5.069737 4.941482 9.816868 6.063112 45 H 2.571672 3.923358 3.505846 8.053084 4.429528 46 H 2.756888 4.791191 4.174107 8.553899 5.068610 47 H 2.695077 4.494728 4.395843 9.426928 5.581223 48 H 3.437676 5.711743 5.399170 10.229313 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791599 2.429134 1.399063 0.000000 25 C 2.417264 2.791966 2.407345 1.386972 0.000000 26 C 8.038259 9.086650 9.048507 7.955355 6.740397 27 C 8.739118 9.657175 9.422640 8.215958 7.123583 28 C 10.121026 11.043062 10.790864 9.565838 8.493940 29 C 10.854824 11.875935 11.752470 10.585747 9.433714 30 C 10.305473 11.423971 11.461800 10.391228 9.153553 31 C 8.942516 10.082163 10.175661 9.154046 7.887073 32 H 8.053731 8.509242 8.218674 7.431032 6.914122 33 H 9.089995 10.064616 10.129350 9.234795 8.168188 34 H 5.155074 6.041625 5.872901 4.756704 3.573784 35 H 6.798210 8.069753 8.394606 7.545753 6.169686 36 H 2.924843 4.245389 5.261192 5.280007 4.283686 37 H 1.084665 2.135833 3.386939 3.876054 3.403819 38 H 2.149370 1.084013 2.156817 3.409619 3.875937 39 H 3.875712 3.409776 2.155856 1.084140 2.150514 40 H 3.397695 3.875736 3.392122 2.145324 1.083807 41 H 8.326830 9.130221 8.762015 7.500257 6.509138 42 H 11.934124 12.945637 12.796053 11.609958 10.478152 43 H 11.013450 12.184002 12.307535 11.286093 10.016400 44 H 7.009729 8.170496 8.489854 7.732950 6.498092 45 H 5.364871 6.456198 6.741693 6.029217 4.846719 46 H 6.425398 7.411069 7.280370 6.125305 4.893910 47 H 6.780565 7.934230 8.075935 7.110778 5.798524 48 H 7.825679 8.926524 8.915940 7.805375 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394316 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393300 1.384760 32 H 5.533451 5.463497 6.245080 7.015409 7.070381 33 H 3.044858 3.539172 3.907198 3.884178 3.429553 34 H 3.199745 3.616815 5.002707 5.884062 5.638978 35 H 2.742980 4.022202 4.969741 5.021727 4.065983 36 H 7.287377 8.326568 9.605336 10.008503 9.167045 37 H 8.326616 9.166269 10.530235 11.147945 10.474876 38 H 10.060590 10.676127 12.062247 12.863727 12.365151 39 H 8.191952 8.270325 9.572075 10.686412 10.632176 40 H 5.930898 6.198278 7.549105 8.540820 8.353739 41 H 2.150786 1.082290 2.146930 3.405933 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166444 1.083593 44 H 2.746491 3.990494 4.917581 4.969223 4.035018 45 H 3.457247 4.471190 5.688342 6.113783 5.417543 46 H 3.347455 3.694223 4.800328 5.516625 5.289992 47 H 4.007619 4.731016 5.656739 5.990206 5.435517 48 H 2.667858 3.178209 3.938761 4.281079 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376365 0.000000 33 H 2.971990 4.165201 0.000000 34 H 4.434402 4.966556 4.925354 0.000000 35 H 2.796664 7.125233 4.720305 3.515149 0.000000 36 H 7.805773 8.861784 8.518107 5.285654 5.201918 37 H 9.093353 8.518731 9.255089 5.684110 6.805472 38 H 11.009735 9.277801 10.904925 7.065672 8.938852 39 H 9.467658 7.466380 9.520692 5.037271 8.088508 40 H 7.143546 6.519988 7.581251 2.783008 5.628314 41 H 3.371842 5.124933 4.128180 3.185756 4.516336 42 H 3.388286 7.773811 4.646192 6.937076 6.028486 43 H 2.134550 7.863640 3.942404 6.556769 4.534119 44 H 2.799684 5.165073 2.694312 3.631154 2.580025 45 H 4.099127 4.604470 3.798626 2.526113 3.094572 46 H 4.288489 7.319833 6.177212 2.624052 3.062932 47 H 4.442075 8.545891 6.759351 3.893949 2.514806 48 H 3.111712 7.776631 5.647123 3.725494 2.483790 36 37 38 39 40 36 H 0.000000 37 H 2.304666 0.000000 38 H 4.709125 2.464187 0.000000 39 H 6.294425 4.960134 4.302288 0.000000 40 H 4.753709 4.298187 4.959724 2.479195 0.000000 41 H 8.257296 8.866657 10.172155 7.449901 5.536307 42 H 11.070714 12.231029 13.937771 11.671617 9.565932 43 H 9.655843 11.097148 13.091965 11.581296 9.260891 44 H 5.955765 7.009226 8.973115 8.261340 6.070374 45 H 4.829084 5.474714 7.277660 6.600959 4.538243 46 H 5.804386 6.861020 8.438277 6.353447 4.009305 47 H 5.388496 6.968846 8.867508 7.527558 5.133085 48 H 6.710697 8.105456 9.918227 8.070891 5.680726 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528861 0.000000 44 H 4.484821 5.966533 4.506710 0.000000 45 H 4.552406 7.169203 6.066705 1.778071 0.000000 46 H 3.522713 6.479634 6.126787 4.755437 4.377646 47 H 4.895997 6.910691 6.020166 4.915384 4.848559 48 H 3.518298 5.183628 4.622039 4.442277 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922652000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000064 -0.000007 0.000015 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2340 2287. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000001 -0.000002880 -0.000001267 2 9 -0.000001230 -0.000001167 -0.000000413 3 9 0.000000746 0.000002927 0.000001080 4 8 0.000000515 0.000001072 0.000000358 5 7 -0.000003436 0.000000907 0.000001597 6 7 -0.000002011 0.000001798 0.000001648 7 7 -0.000003080 0.000002678 0.000002365 8 7 0.000000859 -0.000000827 -0.000000714 9 7 0.000001305 0.000001261 0.000000150 10 6 -0.000002161 0.000001848 0.000000593 11 6 -0.000002085 0.000000277 0.000000638 12 6 -0.000000061 0.000000082 -0.000000202 13 6 -0.000000565 -0.000000553 0.000000693 14 6 0.000000943 -0.000000511 -0.000000534 15 6 0.000001285 -0.000001227 -0.000001069 16 6 -0.000000052 -0.000001637 -0.000000438 17 6 0.000000088 -0.000002648 -0.000001019 18 6 0.000000431 -0.000001339 -0.000001114 19 6 0.000000944 0.000000819 -0.000000208 20 6 0.000000286 -0.000000806 -0.000000254 21 6 0.000000139 -0.000001454 -0.000000478 22 6 0.000000189 -0.000000758 -0.000000493 23 6 0.000001169 0.000000105 0.000000214 24 6 0.000001005 0.000000952 -0.000000729 25 6 0.000002063 -0.000000257 -0.000000346 26 6 0.000000562 0.000000280 -0.000000184 27 6 0.000000444 0.000001271 0.000000714 28 6 0.000000786 0.000001951 0.000000069 29 6 0.000000103 0.000001155 0.000000541 30 6 -0.000000449 0.000000097 0.000000255 31 6 -0.000000641 -0.000000085 -0.000000504 32 1 -0.000002830 0.000002882 0.000002098 33 1 -0.000002616 0.000001246 0.000001173 34 1 0.000000614 0.000000521 -0.000000040 35 1 0.000000137 -0.000001928 -0.000000610 36 1 0.000000083 -0.000003436 -0.000001299 37 1 -0.000000272 -0.000002181 -0.000000803 38 1 -0.000000001 -0.000001239 -0.000000463 39 1 0.000001942 0.000001503 0.000000120 40 1 0.000001518 0.000000545 -0.000000191 41 1 0.000000816 0.000002018 0.000000732 42 1 0.000000199 0.000001480 0.000000611 43 1 -0.000000905 -0.000000439 0.000000134 44 1 -0.000002012 -0.000001159 0.000000461 45 1 -0.000001623 -0.000000667 0.000000125 46 1 0.000002367 -0.000000184 -0.000000665 47 1 0.000002446 -0.000001574 -0.000001381 48 1 0.000002046 -0.000000720 -0.000000951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003436 RMS 0.000001290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000784 RMS 0.000000189 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 54 DE= -3.14D-11 DEPred=-7.36D-11 R= 4.26D-01 Trust test= 4.26D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00136 0.00223 0.00282 0.00379 0.00519 Eigenvalues --- 0.00736 0.00989 0.01098 0.01485 0.01631 Eigenvalues --- 0.01745 0.01792 0.01862 0.02047 0.02102 Eigenvalues --- 0.02148 0.02158 0.02165 0.02191 0.02202 Eigenvalues --- 0.02211 0.02213 0.02231 0.02235 0.02245 Eigenvalues --- 0.02262 0.02268 0.02281 0.02356 0.02381 Eigenvalues --- 0.02479 0.02514 0.03160 0.03825 0.04455 Eigenvalues --- 0.04733 0.05073 0.05168 0.05427 0.05559 Eigenvalues --- 0.05662 0.05895 0.06667 0.06956 0.07326 Eigenvalues --- 0.08049 0.08492 0.08729 0.09333 0.12587 Eigenvalues --- 0.14214 0.15342 0.15830 0.15956 0.15967 Eigenvalues --- 0.15992 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16013 0.16038 0.16251 0.17588 0.17856 Eigenvalues --- 0.18930 0.19414 0.21661 0.21983 0.22110 Eigenvalues --- 0.22463 0.22903 0.23117 0.23682 0.24114 Eigenvalues --- 0.24510 0.24660 0.24847 0.24985 0.25039 Eigenvalues --- 0.25208 0.25266 0.25561 0.25968 0.27494 Eigenvalues --- 0.29240 0.29813 0.30100 0.30587 0.30827 Eigenvalues --- 0.33234 0.33986 0.34462 0.34564 0.34621 Eigenvalues --- 0.34648 0.34834 0.34897 0.35356 0.35442 Eigenvalues --- 0.35490 0.35501 0.35540 0.35567 0.35624 Eigenvalues --- 0.35795 0.35866 0.36097 0.36438 0.37249 Eigenvalues --- 0.38348 0.39031 0.39622 0.41973 0.42523 Eigenvalues --- 0.43025 0.43825 0.45615 0.45833 0.46183 Eigenvalues --- 0.46742 0.46946 0.47294 0.47536 0.47827 Eigenvalues --- 0.48090 0.49117 0.49874 0.50873 0.52187 Eigenvalues --- 0.53311 0.53597 0.54237 0.56069 0.60170 Eigenvalues --- 0.64938 0.67958 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-4.36322516D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78702 0.21298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49572 0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-6.353231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947561 6.664987 2 9 0 -2.011440 10.803155 2.889701 3 9 0 2.350527 9.529321 -0.057314 4 8 0 1.107024 8.410699 4.442322 5 7 0 1.134131 11.170787 5.057471 6 7 0 2.182745 10.901548 5.860806 7 7 0 2.701597 12.555784 4.412606 8 7 0 -0.483075 7.355955 6.490685 9 7 0 3.712696 4.224860 12.039282 10 6 0 3.095450 11.756210 5.439170 11 6 0 1.462070 12.153107 4.199035 12 6 0 -0.086762 10.392985 5.137941 13 6 0 -0.044988 9.172832 4.182741 14 6 0 -1.330250 8.307993 4.366152 15 6 0 -1.303598 7.079408 3.447000 16 6 0 -1.463263 7.860881 5.798784 17 6 0 -2.194690 7.256001 8.035868 18 6 0 -0.876000 7.013161 7.769691 19 6 0 2.938079 4.698174 11.320435 20 6 0 0.107472 6.424423 8.696819 21 6 0 -0.142997 6.371951 10.074298 22 6 0 0.779597 5.803727 10.938385 23 6 0 1.975763 5.285681 10.427631 24 6 0 2.242404 5.340193 9.055294 25 6 0 1.310173 5.907508 8.199262 26 6 0 0.061125 9.664452 2.744142 27 6 0 1.175343 9.353114 1.965875 28 6 0 1.265917 9.842394 0.671860 29 6 0 0.286740 10.640912 0.103428 30 6 0 -0.829756 10.957552 0.870861 31 6 0 -0.920163 10.467482 2.162842 32 1 0 4.075900 11.809020 5.890750 33 1 0 0.774344 12.537242 3.457990 34 1 0 0.973661 7.975178 5.303828 35 1 0 -2.195496 8.928292 4.118796 36 1 0 -2.751202 7.051520 8.938432 37 1 0 -1.057093 6.792488 10.479360 38 1 0 0.584386 5.766239 12.004017 39 1 0 3.171391 4.937442 8.667824 40 1 0 1.505814 5.947217 7.133999 41 1 0 1.965637 8.736294 2.373697 42 1 0 0.400119 11.002507 -0.911420 43 1 0 -1.629015 11.578363 0.483625 44 1 0 -0.935052 11.038183 4.903725 45 1 0 -0.171286 10.052975 6.171620 46 1 0 -0.415680 6.478956 3.655592 47 1 0 -2.191474 6.465242 3.611239 48 1 0 -1.283142 7.386038 2.398827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660491 4.226026 4.800452 0.000000 5 N 5.455283 3.837838 5.507727 2.827937 0.000000 6 N 5.987643 5.140850 6.077442 3.061633 1.348120 7 N 7.641798 5.253919 5.409521 4.441314 2.188839 8 N 2.555507 5.214037 7.458493 2.799409 4.384335 9 N 9.343824 12.639404 13.278571 9.056742 10.180402 10 C 7.260424 5.786919 5.977063 4.017460 2.082111 11 C 6.584007 3.949936 5.078397 3.767076 1.345143 12 C 4.072463 2.987843 5.803186 2.416292 1.449838 13 C 4.022173 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882756 2.440626 3.840141 15 C 3.723289 3.831177 5.624494 2.928156 5.027476 16 C 1.734116 4.173756 7.184886 2.957814 4.272175 17 C 1.716956 6.252913 9.556495 5.014800 5.939482 18 C 2.539532 6.282323 8.831962 4.117874 5.355615 19 C 8.188709 11.525876 12.374910 8.027705 9.185514 20 C 3.984514 7.575336 9.555446 4.800536 6.068513 21 C 4.696659 8.645524 10.901202 6.118676 7.058925 22 C 6.071681 9.877525 11.715515 7.007307 7.969704 23 C 6.755361 10.156806 11.317377 6.807670 8.011332 24 C 6.293537 9.271121 10.029961 5.656554 7.155884 25 C 4.977569 7.949335 9.075843 4.519052 6.132206 26 C 5.240833 2.369253 3.620467 2.355763 2.961736 27 C 6.417435 3.621003 2.346359 2.650586 3.586586 28 C 7.575754 4.072217 1.343909 4.036258 4.584275 29 C 7.801876 3.615422 2.349614 4.946990 5.053848 30 C 6.868978 2.344340 3.607707 4.795093 4.629258 31 C 5.549114 1.353472 4.062838 3.679113 3.618513 32 H 8.065793 6.861033 6.599501 4.739278 3.123411 33 H 6.731869 3.330256 4.887669 4.255343 2.134242 34 H 4.165471 4.768259 5.749172 0.974504 3.209106 35 H 2.834439 2.249370 6.202214 3.358453 4.122657 36 H 2.452819 7.156058 10.634406 6.078510 6.864840 37 H 4.417724 8.637081 11.407175 6.614215 7.305330 38 H 6.771090 10.732176 12.757577 8.027799 8.818496 39 H 7.120635 9.729082 9.893797 5.846366 7.485964 40 H 4.918539 7.346106 8.078366 3.670545 5.633453 41 H 6.582488 4.511687 2.585894 2.263280 3.717634 42 H 8.834335 4.505982 2.589182 5.989969 6.016207 43 H 7.291885 2.556638 4.508652 5.761188 5.359213 44 H 4.094720 2.295679 6.138698 3.359560 2.079120 45 H 3.531300 3.836656 6.740428 2.705849 2.048156 46 H 4.207412 4.672445 5.544574 2.582480 5.136190 47 H 3.481087 4.401196 6.593682 3.918621 5.940824 48 H 4.619252 3.528181 4.881582 3.307370 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441954 0.000000 9 N 9.224558 11.339876 7.628576 0.000000 10 C 1.319566 1.359512 5.768342 10.033130 0.000000 11 C 2.201648 1.320677 5.661088 11.375055 2.088874 12 C 2.435535 3.602604 3.348213 10.005506 3.474996 13 C 3.281334 4.363591 2.969775 10.016379 4.256149 14 C 4.615371 5.856764 2.477443 10.048891 5.712127 15 C 5.708747 6.853078 3.164451 10.350795 6.722562 16 C 4.747934 6.427259 1.301709 8.885663 6.007060 17 C 6.097773 8.073992 2.308075 7.753215 7.414870 18 C 5.302765 7.402019 1.381215 6.860041 6.610617 19 C 8.298188 10.464992 6.488034 1.157928 9.188575 20 C 5.691606 7.916916 2.466481 5.385886 6.925911 21 C 6.609072 8.853601 3.731782 4.830894 7.807828 22 C 7.330649 9.584892 4.877068 3.508256 8.428321 23 C 7.241318 9.463707 5.082467 2.596092 8.246586 24 C 6.413811 8.592447 4.250735 3.508549 7.414128 25 C 5.583027 7.776528 2.869316 4.832098 6.709145 26 C 3.968031 4.256250 4.434174 11.372017 4.565716 27 C 4.310800 4.309645 5.216599 11.584933 4.639554 28 C 5.374713 4.839095 6.565064 12.913624 5.453176 29 C 6.067138 5.297856 7.223614 13.977392 6.132119 30 C 5.829053 5.250596 6.683870 13.809296 6.075735 31 C 4.846791 4.747587 5.348165 12.568921 5.340439 32 H 2.099628 2.152039 6.401091 9.770151 1.080738 33 H 3.229956 2.150800 6.133847 12.303178 3.150019 34 H 3.214926 4.976142 1.978420 8.181292 4.337800 35 H 5.108554 6.101355 3.321217 10.943633 6.142850 36 H 6.974118 8.972906 3.350902 7.706313 8.280234 37 H 6.979396 9.173267 4.068971 5.637105 8.202784 38 H 8.164876 10.402405 5.836395 3.487609 9.234848 39 H 6.665383 8.738805 4.893287 3.488196 7.544903 40 H 5.159907 7.246311 2.520729 5.647889 6.256499 41 H 4.110400 4.391730 4.985089 10.808736 4.448988 42 H 7.003641 6.004558 8.298706 14.987673 6.939947 43 H 6.625833 5.928443 7.431466 14.701738 6.849060 44 H 3.264250 3.971086 4.035038 10.905920 4.128827 45 H 2.521536 4.196622 2.733666 9.136832 3.756202 46 H 5.583377 6.871559 2.968404 9.613048 6.584724 47 H 6.623832 7.853600 3.464564 10.531403 7.699821 48 H 6.029633 6.830792 4.169450 11.308838 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339690 1.550137 0.000000 14 C 4.754985 2.547374 1.559964 0.000000 15 C 5.827255 3.914047 2.551046 1.534591 0.000000 16 C 5.435069 2.956860 2.518792 1.506664 2.483360 17 C 7.216289 4.762564 4.810618 3.914174 4.677920 18 C 6.680958 4.355711 4.268603 3.669743 4.344293 19 C 10.414843 8.933296 8.936885 8.922527 9.254895 20 C 7.408294 5.334119 5.287144 4.936553 5.475465 21 C 8.397423 6.367063 6.524184 6.143351 6.765247 22 C 9.284354 7.446948 7.594046 7.342824 7.879588 23 C 9.285517 7.636713 7.628370 7.536951 7.918388 24 C 8.402854 6.804511 6.607802 6.599980 6.859442 25 C 7.418382 5.607372 5.350817 5.237069 5.548796 26 C 3.205115 2.506572 1.523981 2.531171 3.006482 27 C 3.592935 3.568788 2.536968 3.623756 3.675408 28 C 4.221236 4.698804 3.806976 4.768885 4.683791 29 C 4.521297 5.054433 4.348114 5.121326 5.137408 30 C 4.214091 4.367923 3.843129 4.414490 4.679853 31 C 3.558433 3.090520 2.553829 3.112256 3.643506 32 H 3.132475 4.460900 5.181553 6.618765 7.568365 33 H 1.081515 2.856848 3.537772 4.810471 5.840028 34 H 4.349046 2.645337 1.931024 2.509584 3.071827 35 H 4.876848 2.762379 2.165311 1.092980 2.159899 36 H 8.138779 5.719123 5.868573 4.950108 5.679098 37 H 8.632781 6.514283 6.807188 6.304180 7.042526 38 H 10.123249 8.306638 8.554142 8.274257 8.860668 39 H 8.657810 7.269016 6.956981 7.080238 7.202121 40 H 6.865056 5.126929 4.638911 4.612754 4.771646 41 H 3.906411 3.820734 2.739675 3.875073 3.819051 42 H 5.344938 6.099453 5.431050 6.173115 6.106487 43 H 4.867177 5.044435 4.688197 5.085135 5.397045 44 H 2.736026 1.091207 2.188965 2.810535 4.234356 45 H 3.312023 1.091441 2.178587 2.765479 4.189007 46 H 6.001438 4.198234 2.769885 2.164881 1.091995 47 H 6.785698 4.710392 3.502151 2.169638 1.092015 48 H 5.788081 4.239787 2.812118 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715934 3.024266 2.501930 3.721212 1.401048 22 C 5.973090 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539918 4.939367 3.765108 2.454999 2.421155 25 C 4.155708 3.758883 2.487238 3.722135 1.400448 26 C 3.861019 6.236322 5.758793 10.319574 6.777485 27 C 4.886737 7.252574 6.585414 10.596391 7.417762 28 C 6.136788 8.537789 7.935463 11.943671 8.799118 29 C 6.574813 8.974337 8.560615 12.967921 9.573781 30 C 5.854497 8.179356 7.946963 12.750294 9.092485 31 C 4.506595 6.813990 6.585669 11.490538 7.752110 32 H 6.802837 8.040635 7.145068 9.018883 7.253712 33 H 5.688107 7.593658 7.199297 11.311533 8.078157 34 H 2.489306 4.244962 3.229118 7.127219 3.829819 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488730 1.079879 2.209934 6.601522 2.936604 37 H 4.818115 2.734890 2.724665 4.588568 2.160819 38 H 6.861874 5.068418 4.649415 2.673559 3.405615 39 H 6.185297 5.879618 4.636446 2.673580 3.405812 40 H 3.776285 4.027408 2.685774 4.597580 2.150696 41 H 4.924929 7.180513 6.337258 9.863882 6.984225 42 H 7.639950 10.041081 9.638726 13.993003 10.647194 43 H 6.488302 8.720045 8.631041 13.624677 9.850637 44 H 3.342961 5.069705 4.941462 9.816875 6.063102 45 H 2.571670 3.923346 3.505841 8.053095 4.429529 46 H 2.756886 4.791190 4.174097 8.553871 5.068593 47 H 2.695080 4.494737 4.395841 9.426906 5.581214 48 H 3.437677 5.711748 5.399165 10.229292 6.520983 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038247 9.086640 9.048508 7.955365 6.740407 27 C 8.739101 9.657159 9.422633 8.215961 7.123587 28 C 10.121010 11.043046 10.790856 9.565839 8.493942 29 C 10.854812 11.875924 11.752466 10.585751 9.433719 30 C 10.305466 11.423965 11.461803 10.391238 9.153563 31 C 8.942510 10.082160 10.175666 9.154059 7.887086 32 H 8.053749 8.509276 8.218748 7.431135 6.914211 33 H 9.089987 10.064620 10.129385 9.234854 8.168240 34 H 5.155060 6.041614 5.872900 4.756716 3.573798 35 H 6.798208 8.069751 8.394606 7.545754 6.169688 36 H 2.924848 4.245391 5.261188 5.279999 4.283679 37 H 1.084665 2.135833 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326806 9.130199 8.762002 7.500255 6.509137 42 H 11.934111 12.945625 12.796047 11.609960 10.478155 43 H 11.013446 12.184000 12.307540 11.286104 10.016411 44 H 7.009700 8.170476 8.489856 7.732970 6.498110 45 H 5.364851 6.456186 6.741702 6.029244 4.846747 46 H 6.425387 7.411053 7.280345 6.125273 4.893880 47 H 6.780567 7.934226 8.075917 7.110748 5.798496 48 H 7.825673 8.926514 8.915922 7.805351 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533420 5.463456 6.245033 7.015362 7.070343 33 H 3.044862 3.539192 3.907220 3.884187 3.429548 34 H 3.199745 3.616810 5.002703 5.884060 5.638978 35 H 2.742980 4.022201 4.969741 5.021727 4.065984 36 H 7.287374 8.326563 9.605333 10.008502 9.167047 37 H 8.326596 9.166243 10.530212 11.147925 10.474861 38 H 10.060575 10.676105 12.062226 12.863711 12.365141 39 H 8.191971 8.270338 9.572085 10.686424 10.632194 40 H 5.930920 6.198294 7.549118 8.540833 8.353756 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410215 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990513 4.917607 4.969251 4.035045 45 H 3.457249 4.471186 5.688343 6.113788 5.417554 46 H 3.347457 3.694222 4.800326 5.516623 5.289991 47 H 4.007618 4.731013 5.656735 5.990200 5.435513 48 H 2.667858 3.178204 3.938756 4.281073 3.911004 31 32 33 34 35 31 C 0.000000 32 H 6.376336 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434404 4.966559 4.925371 0.000000 35 H 2.796665 7.125224 4.720290 3.515150 0.000000 36 H 7.805775 8.861800 8.518091 5.285649 5.201920 37 H 9.093339 8.518718 9.255053 5.684088 6.805468 38 H 11.009727 9.277819 10.904915 7.065655 8.938850 39 H 9.467679 7.466516 9.520776 5.037293 8.088511 40 H 7.143567 6.520103 7.581327 2.783044 5.628317 41 H 3.371841 5.124892 4.128205 3.185747 4.516333 42 H 3.388286 7.773759 4.646202 6.937073 6.028487 43 H 2.134549 7.863603 3.942389 6.556770 4.534121 44 H 2.799707 5.165079 2.694321 3.631153 2.580014 45 H 4.099137 4.604473 3.798630 2.526105 3.094579 46 H 4.288490 7.319823 6.177219 2.624048 3.062932 47 H 4.442073 8.545883 6.759345 3.893949 2.514806 48 H 3.111710 7.776607 5.647121 3.725490 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304683 0.000000 38 H 4.709130 2.464187 0.000000 39 H 6.294415 4.960135 4.302289 0.000000 40 H 4.753699 4.298188 4.959725 2.479196 0.000000 41 H 8.257286 8.866626 10.172126 7.449909 5.536321 42 H 11.070713 12.231010 13.937754 11.671627 9.565943 43 H 9.655847 11.097136 13.091959 11.581315 9.260909 44 H 5.955732 7.009175 8.973084 8.261377 6.070410 45 H 4.829073 5.474674 7.277638 6.601000 4.538291 46 H 5.804386 6.861015 8.438265 6.353409 4.009264 47 H 5.388507 6.968860 8.867510 7.527519 5.133042 48 H 6.710703 8.105456 9.918220 8.070862 5.680698 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966562 4.506736 0.000000 45 H 4.552396 7.169209 6.066718 1.778069 0.000000 46 H 3.522712 6.479632 6.126786 4.755432 4.377640 47 H 4.895994 6.910685 6.020161 4.915375 4.848560 48 H 3.518294 5.183623 4.622036 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921723181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000003 0.000010 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2959 2759. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000159 -0.000002960 -0.000001265 2 9 -0.000000785 -0.000001367 -0.000000317 3 9 0.000001313 0.000002849 0.000000638 4 8 0.000000713 0.000000532 0.000000436 5 7 -0.000001792 0.000000823 0.000000697 6 7 -0.000001839 0.000001383 0.000000816 7 7 -0.000002661 0.000001953 0.000001825 8 7 0.000000474 -0.000000789 -0.000000617 9 7 0.000001133 0.000001354 0.000000000 10 6 -0.000002569 0.000002349 0.000002018 11 6 -0.000003206 0.000001096 0.000001392 12 6 -0.000001625 -0.000000813 0.000000227 13 6 -0.000000523 0.000000693 -0.000000143 14 6 0.000000796 -0.000001023 -0.000000570 15 6 0.000001888 -0.000000687 -0.000000632 16 6 0.000000516 -0.000001841 -0.000000578 17 6 -0.000000201 -0.000002720 -0.000001017 18 6 0.000000512 -0.000001376 -0.000001064 19 6 0.000001125 0.000000842 0.000000022 20 6 0.000000705 -0.000001010 -0.000000384 21 6 0.000000149 -0.000001453 -0.000000559 22 6 0.000000686 -0.000001099 -0.000000654 23 6 0.000000943 0.000000189 -0.000000184 24 6 0.000001300 0.000000789 0.000000292 25 6 0.000001298 0.000000106 -0.000000370 26 6 -0.000000127 0.000000443 -0.000000016 27 6 0.000000643 0.000001386 0.000000428 28 6 0.000000090 0.000001828 0.000001176 29 6 0.000000231 0.000001288 0.000000101 30 6 -0.000000360 0.000000059 0.000000329 31 6 -0.000000576 -0.000000235 0.000000332 32 1 -0.000002746 0.000003000 0.000001964 33 1 -0.000002522 0.000000860 0.000000924 34 1 0.000000477 0.000000563 0.000000021 35 1 0.000000044 -0.000001724 -0.000000799 36 1 0.000000129 -0.000003318 -0.000001338 37 1 -0.000000354 -0.000002258 -0.000000875 38 1 0.000000006 -0.000001331 -0.000000542 39 1 0.000001854 0.000001653 0.000000112 40 1 0.000001534 0.000000659 -0.000000238 41 1 0.000000809 0.000002068 0.000000527 42 1 0.000000087 0.000001497 0.000000613 43 1 -0.000000845 -0.000000444 0.000000020 44 1 -0.000001897 -0.000000829 -0.000000048 45 1 -0.000001454 -0.000000475 0.000000236 46 1 0.000002243 -0.000000183 -0.000000758 47 1 0.000002255 -0.000001652 -0.000001325 48 1 0.000001973 -0.000000678 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000128 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 51 55 DE= 3.05D-11 DEPred=-6.35D-11 R=-4.80D-01 Trust test=-4.80D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00200 0.00273 0.00479 0.00727 Eigenvalues --- 0.00823 0.01112 0.01251 0.01514 0.01676 Eigenvalues --- 0.01763 0.01847 0.02026 0.02062 0.02103 Eigenvalues --- 0.02147 0.02159 0.02164 0.02189 0.02202 Eigenvalues --- 0.02210 0.02214 0.02234 0.02241 0.02250 Eigenvalues --- 0.02266 0.02267 0.02280 0.02330 0.02420 Eigenvalues --- 0.02494 0.03083 0.03225 0.04030 0.04465 Eigenvalues --- 0.04819 0.05127 0.05455 0.05564 0.05616 Eigenvalues --- 0.05690 0.06334 0.06609 0.07403 0.08077 Eigenvalues --- 0.08496 0.08641 0.09415 0.12082 0.13391 Eigenvalues --- 0.15140 0.15542 0.15854 0.15960 0.15968 Eigenvalues --- 0.15992 0.16002 0.16004 0.16007 0.16013 Eigenvalues --- 0.16038 0.16078 0.16385 0.17875 0.18238 Eigenvalues --- 0.19249 0.20185 0.21947 0.22014 0.22118 Eigenvalues --- 0.22827 0.22945 0.23594 0.23838 0.24183 Eigenvalues --- 0.24447 0.24697 0.24877 0.25056 0.25155 Eigenvalues --- 0.25254 0.25467 0.25995 0.26894 0.27740 Eigenvalues --- 0.29343 0.30196 0.30570 0.30616 0.32017 Eigenvalues --- 0.33245 0.34198 0.34529 0.34555 0.34679 Eigenvalues --- 0.34684 0.34971 0.35013 0.35401 0.35487 Eigenvalues --- 0.35497 0.35524 0.35560 0.35572 0.35745 Eigenvalues --- 0.35836 0.35890 0.36114 0.37138 0.38872 Eigenvalues --- 0.39060 0.39626 0.41662 0.42207 0.42595 Eigenvalues --- 0.43177 0.44124 0.45824 0.46052 0.46356 Eigenvalues --- 0.46938 0.47005 0.47335 0.47600 0.48082 Eigenvalues --- 0.48161 0.49562 0.50452 0.52480 0.53239 Eigenvalues --- 0.53471 0.54274 0.55477 0.57071 0.60898 Eigenvalues --- 0.65187 0.70169 1.30354 Eigenvalue 1 is 4.78D-05 Eigenvector: D75 D76 D73 D74 D18 1 0.33473 0.32903 0.32867 0.32298 -0.29422 D19 D17 D15 D16 D13 1 -0.29102 -0.25215 -0.16901 -0.16582 0.14811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.44700430D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.84896 -0.84896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13786 0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 -0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 -0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00001 -0.00000 -0.01955 D106 3.10940 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.831702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947567 6.664987 2 9 0 -2.011440 10.803154 2.889703 3 9 0 2.350529 9.529332 -0.057315 4 8 0 1.107025 8.410696 4.442320 5 7 0 1.134128 11.170783 5.057472 6 7 0 2.182744 10.901542 5.860804 7 7 0 2.701590 12.555787 4.412613 8 7 0 -0.483077 7.355947 6.490681 9 7 0 3.712697 4.224867 12.039282 10 6 0 3.095446 11.756209 5.439172 11 6 0 1.462063 12.153110 4.199042 12 6 0 -0.086764 10.392980 5.137940 13 6 0 -0.044988 9.172828 4.182740 14 6 0 -1.330249 8.307987 4.366149 15 6 0 -1.303591 7.079401 3.446999 16 6 0 -1.463263 7.860876 5.798781 17 6 0 -2.194689 7.256007 8.035869 18 6 0 -0.876001 7.013159 7.769689 19 6 0 2.938079 4.698179 11.320436 20 6 0 0.107471 6.424421 8.696818 21 6 0 -0.142990 6.371968 10.074299 22 6 0 0.779605 5.803745 10.938387 23 6 0 1.975762 5.285682 10.427631 24 6 0 2.242394 5.340176 9.055291 25 6 0 1.310164 5.907489 8.199258 26 6 0 0.061125 9.664452 2.744141 27 6 0 1.175344 9.353116 1.965873 28 6 0 1.265917 9.842401 0.671861 29 6 0 0.286741 10.640921 0.103431 30 6 0 -0.829755 10.957558 0.870864 31 6 0 -0.920162 10.467484 2.162844 32 1 0 4.075897 11.809020 5.890750 33 1 0 0.774336 12.537247 3.457998 34 1 0 0.973661 7.975173 5.303825 35 1 0 -2.195495 8.928283 4.118790 36 1 0 -2.751199 7.051531 8.938434 37 1 0 -1.057079 6.792519 10.479362 38 1 0 0.584400 5.766271 12.004020 39 1 0 3.171376 4.937412 8.667820 40 1 0 1.505798 5.947185 7.133993 41 1 0 1.965638 8.736296 2.373694 42 1 0 0.400120 11.002519 -0.911415 43 1 0 -1.629014 11.578370 0.483630 44 1 0 -0.935054 11.038178 4.903723 45 1 0 -0.171290 10.052970 6.171619 46 1 0 -0.415673 6.478950 3.655596 47 1 0 -2.191467 6.465234 3.611234 48 1 0 -1.283130 7.386029 2.398825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828321 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660489 4.226026 4.800454 0.000000 5 N 5.455274 3.837834 5.507725 2.827936 0.000000 6 N 5.987635 5.140846 6.077438 3.061630 1.348121 7 N 7.641787 5.253916 5.409522 4.441317 2.188839 8 N 2.555507 5.214036 7.458496 2.799411 4.384337 9 N 9.343823 12.639399 13.278574 9.056740 10.180396 10 C 7.260415 5.786916 5.977061 4.017461 2.082112 11 C 6.583996 3.949933 5.078401 3.767080 1.345143 12 C 4.072453 2.987840 5.803185 2.416292 1.449838 13 C 4.022169 2.863012 4.882997 1.405475 2.479373 14 C 2.842633 2.978216 5.882758 2.440626 3.840141 15 C 3.723295 3.831184 5.624497 2.928153 5.027475 16 C 1.734116 4.173755 7.184888 2.957815 4.272173 17 C 1.716956 6.252907 9.556497 5.014799 5.939473 18 C 2.539531 6.282320 8.831965 4.117874 5.355612 19 C 8.188709 11.525872 12.374913 8.027703 9.185509 20 C 3.984514 7.575333 9.555450 4.800536 6.068510 21 C 4.696659 8.645515 10.901200 6.118671 7.058910 22 C 6.071681 9.877516 11.715513 7.007302 7.969689 23 C 6.755361 10.156802 11.317380 6.807669 8.011328 24 C 6.293536 9.271122 10.029970 5.656559 7.155892 25 C 4.977568 7.949338 9.075853 4.519059 6.132216 26 C 5.240830 2.369252 3.620467 2.355764 2.961734 27 C 6.417434 3.621003 2.346359 2.650587 3.586585 28 C 7.575753 4.072216 1.343909 4.036259 4.584272 29 C 7.801874 3.615422 2.349614 4.946992 5.053844 30 C 6.868974 2.344340 3.607707 4.795093 4.629253 31 C 5.549109 1.353472 4.062838 3.679113 3.618509 32 H 8.065785 6.861029 6.599496 4.739278 3.123412 33 H 6.731858 3.330254 4.887674 4.255348 2.134242 34 H 4.165469 4.768258 5.749174 0.974504 3.209106 35 H 2.834439 2.249371 6.202213 3.358453 4.122659 36 H 2.452819 7.156051 10.634408 6.078508 6.864829 37 H 4.417724 8.637066 11.407168 6.614206 7.305305 38 H 6.771091 10.732164 12.757572 8.027791 8.818475 39 H 7.120635 9.729088 9.893811 5.846375 7.485981 40 H 4.918538 7.346115 8.078382 3.670560 5.633477 41 H 6.582488 4.511687 2.585895 2.263282 3.717634 42 H 8.834333 4.505982 2.589182 5.989971 6.016203 43 H 7.291880 2.556638 4.508652 5.761188 5.359208 44 H 4.094710 2.295674 6.138694 3.359559 2.079119 45 H 3.531289 3.836652 6.740429 2.705850 2.048157 46 H 4.207416 4.672452 5.544583 2.582477 5.136189 47 H 3.481098 4.401200 6.593684 3.918619 5.940823 48 H 4.619259 3.528192 4.881582 3.307363 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480468 6.441957 0.000000 9 N 9.224551 11.339870 7.628575 0.000000 10 C 1.319566 1.359512 5.768345 10.033124 0.000000 11 C 2.201649 1.320677 5.661091 11.375050 2.088874 12 C 2.435536 3.602604 3.348215 10.005501 3.474997 13 C 3.281332 4.363592 2.969777 10.016376 4.256149 14 C 4.615370 5.856765 2.477442 10.048888 5.712127 15 C 5.708743 6.853079 3.164446 10.350789 6.722561 16 C 4.747933 6.427258 1.301709 8.885662 6.007060 17 C 6.097766 8.073982 2.308075 7.753215 7.414862 18 C 5.302762 7.402016 1.381215 6.860040 6.610614 19 C 8.298182 10.464987 6.488033 1.157928 9.188570 20 C 5.691603 7.916913 2.466481 5.385886 6.925909 21 C 6.609056 8.853583 3.731781 4.830893 7.807811 22 C 7.330633 9.584875 4.877067 3.508256 8.428304 23 C 7.241314 9.463704 5.082466 2.596092 8.246583 24 C 6.413821 8.592460 4.250735 3.508548 7.414141 25 C 5.583040 7.776543 2.869317 4.832098 6.709161 26 C 3.968029 4.256251 4.434175 11.372015 4.565715 27 C 4.310796 4.309647 5.216601 11.584933 4.639553 28 C 5.374708 4.839095 6.565067 12.913624 5.453173 29 C 6.067133 5.297854 7.223617 13.977392 6.132115 30 C 5.829047 5.250592 6.683871 13.809293 6.075730 31 C 4.846787 4.747584 5.348166 12.568918 5.340436 32 H 2.099629 2.152039 6.401095 9.770145 1.080738 33 H 3.229956 2.150799 6.133851 12.303173 3.150019 34 H 3.214925 4.976145 1.978421 8.181290 4.337802 35 H 5.108556 6.101357 3.321218 10.943631 6.142853 36 H 6.974108 8.972893 3.350902 7.706312 8.280223 37 H 6.979370 9.173238 4.068969 5.637105 8.202756 38 H 8.164853 10.402379 5.836393 3.487609 9.234823 39 H 6.665402 8.738829 4.893288 3.488195 7.544927 40 H 5.159934 7.246341 2.520731 5.647888 6.256530 41 H 4.110397 4.391734 4.985093 10.808737 4.448989 42 H 7.003635 6.004555 8.298708 14.987672 6.939942 43 H 6.625828 5.928438 7.431466 14.701734 6.849055 44 H 3.264251 3.971083 4.035040 10.905917 4.128826 45 H 2.521538 4.196622 2.733669 9.136827 3.756204 46 H 5.583372 6.871561 2.968396 9.613040 6.584723 47 H 6.623829 7.853601 3.464561 10.531401 7.699820 48 H 6.029628 6.830792 4.169445 11.308830 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339692 1.550136 0.000000 14 C 4.754987 2.547374 1.559964 0.000000 15 C 5.827258 3.914046 2.551046 1.534591 0.000000 16 C 5.435068 2.956858 2.518792 1.506664 2.483360 17 C 7.216279 4.762555 4.810616 3.914175 4.677924 18 C 6.680955 4.355707 4.268602 3.669742 4.344292 19 C 10.414839 8.933291 8.936884 8.922525 9.254890 20 C 7.408292 5.334116 5.287144 4.936553 5.475462 21 C 8.397407 6.367051 6.524177 6.143348 6.765246 22 C 9.284339 7.446936 7.594040 7.342821 7.879587 23 C 9.285514 7.636710 7.628368 7.536949 7.918384 24 C 8.402865 6.804517 6.607806 6.599980 6.859435 25 C 7.418395 5.607380 5.350823 5.237070 5.548789 26 C 3.205118 2.506571 1.523981 2.531171 3.006484 27 C 3.592939 3.568787 2.536968 3.623757 3.675409 28 C 4.221238 4.698803 3.806976 4.768885 4.683795 29 C 4.521297 5.054430 4.348114 5.121328 5.137415 30 C 4.214089 4.367920 3.843129 4.414491 4.679861 31 C 3.558431 3.090517 2.553829 3.112258 3.643512 32 H 3.132475 4.460901 5.181553 6.618765 7.568362 33 H 1.081515 2.856848 3.537775 4.810474 5.840033 34 H 4.349050 2.645337 1.931024 2.509582 3.071821 35 H 4.876851 2.762381 2.165312 1.092980 2.159899 36 H 8.138767 5.719113 5.868570 4.950109 5.679103 37 H 8.632753 6.514263 6.807177 6.304176 7.042527 38 H 10.123225 8.306621 8.554133 8.274254 8.860667 39 H 8.657830 7.269027 6.956989 7.080239 7.202112 40 H 6.865082 5.126946 4.638924 4.612756 4.771636 41 H 3.906418 3.820735 2.739676 3.875074 3.819050 42 H 5.344937 6.099451 5.431050 6.173117 6.106494 43 H 4.867172 5.044431 4.688196 5.085137 5.397053 44 H 2.736022 1.091208 2.188964 2.810536 4.234357 45 H 3.312022 1.091441 2.178587 2.765479 4.189006 46 H 6.001443 4.198232 2.769886 2.164881 1.091995 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788084 4.239787 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595723 2.535415 1.474245 4.227958 0.000000 21 C 4.715933 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315439 5.195707 4.263964 1.438164 2.789794 24 C 5.539918 4.939366 3.765108 2.454999 2.421154 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861019 6.236320 5.758793 10.319572 6.777485 27 C 4.886738 7.252574 6.585415 10.596392 7.417764 28 C 6.136789 8.537789 7.935464 11.943672 8.799120 29 C 6.574814 8.974336 8.560616 12.967921 9.573782 30 C 5.854497 8.179353 7.946962 12.750292 9.092484 31 C 4.506595 6.813987 6.585668 11.490535 7.752109 32 H 6.802837 8.040628 7.145067 9.018879 7.253711 33 H 5.688107 7.593649 7.199294 11.311529 8.078155 34 H 2.489306 4.244962 3.229118 7.127218 3.829819 35 H 2.120823 4.259110 4.328722 9.803626 5.703623 36 H 3.488731 1.079879 2.209934 6.601522 2.936604 37 H 4.818113 2.734892 2.724665 4.588568 2.160819 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185298 5.879617 4.636445 2.673580 3.405811 40 H 3.776286 4.027406 2.685774 4.597580 2.150696 41 H 4.924931 7.180515 6.337261 9.863884 6.984228 42 H 7.639951 10.041080 9.638727 13.993003 10.647196 43 H 6.488302 8.720041 8.631039 13.624674 9.850636 44 H 3.342960 5.069698 4.941460 9.816871 6.063100 45 H 2.571669 3.923337 3.505837 8.053091 4.429526 46 H 2.756884 4.791191 4.174093 8.553863 5.068587 47 H 2.695081 4.494745 4.395842 9.426904 5.581213 48 H 3.437677 5.711751 5.399163 10.229285 6.520979 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086635 9.048507 7.955370 6.740414 27 C 8.739097 9.657155 9.422634 8.215968 7.123595 28 C 10.121006 11.043043 10.790858 9.565847 8.493951 29 C 10.854807 11.875919 11.752467 10.585758 9.433726 30 C 10.305459 11.423959 11.461801 10.391243 9.153568 31 C 8.942503 10.082153 10.175664 9.154063 7.887091 32 H 8.053733 8.509260 8.218746 7.431150 6.914228 33 H 9.089972 10.064606 10.129383 9.234864 8.168253 34 H 5.155055 6.041609 5.872900 4.756721 3.573806 35 H 6.798206 8.069750 8.394606 7.545755 6.169690 36 H 2.924850 4.245392 5.261187 5.279997 4.283677 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326804 9.130196 8.762005 7.500264 6.509147 42 H 11.934106 12.945620 12.796048 11.609968 10.478163 43 H 11.013438 12.183993 12.307538 11.286108 10.016415 44 H 7.009689 8.170466 8.489854 7.732977 6.498118 45 H 5.364838 6.456174 6.741699 6.029250 4.846756 46 H 6.425383 7.411048 7.280337 6.125262 4.893869 47 H 6.780572 7.934230 8.075915 7.110741 5.798488 48 H 7.825671 8.926511 8.915916 7.805342 6.523517 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533418 5.463454 6.245028 7.015356 7.070337 33 H 3.044867 3.539199 3.907225 3.884189 3.429547 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065984 36 H 7.287372 8.326563 9.605333 10.008501 9.167043 37 H 8.326585 9.166235 10.530203 11.147914 10.474849 38 H 10.060567 10.676098 12.062219 12.863703 12.365131 39 H 8.191980 8.270349 9.572097 10.686435 10.632202 40 H 5.930933 6.198309 7.549133 8.540847 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917602 4.969245 4.035039 45 H 3.457249 4.471187 5.688343 6.113787 5.417551 46 H 3.347463 3.694229 4.800335 5.516635 5.290002 47 H 4.007619 4.731013 5.656737 5.990205 5.435518 48 H 2.667859 3.178202 3.938757 4.281080 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376332 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966561 4.925376 0.000000 35 H 2.796665 7.125226 4.720293 3.515150 0.000000 36 H 7.805770 8.861790 8.518079 5.285648 5.201921 37 H 9.093326 8.518690 9.255027 5.684079 6.805465 38 H 11.009717 9.277793 10.904893 7.065649 8.938848 39 H 9.467687 7.466543 9.520795 5.037302 8.088513 40 H 7.143578 6.520135 7.581352 2.783060 5.628319 41 H 3.371842 5.124891 4.128213 3.185749 4.516332 42 H 3.388286 7.773753 4.646203 6.937074 6.028486 43 H 2.134549 7.863597 3.942386 6.556769 4.534120 44 H 2.799702 5.165079 2.694317 3.631153 2.580017 45 H 4.099135 4.604475 3.798629 2.526107 3.094582 46 H 4.288498 7.319820 6.177227 2.624041 3.062932 47 H 4.442077 8.545881 6.759350 3.893946 2.514804 48 H 3.111719 7.776603 5.647128 3.725482 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304688 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753695 4.298188 4.959725 2.479196 0.000000 41 H 8.257288 8.866619 10.172121 7.449922 5.536338 42 H 11.070712 12.230999 13.937745 11.671638 9.565957 43 H 9.655842 11.097123 13.091947 11.581323 9.260919 44 H 5.955723 7.009156 8.973069 8.261389 6.070427 45 H 4.829062 5.474652 7.277621 6.601012 4.538310 46 H 5.804388 6.861014 8.438261 6.353397 4.009249 47 H 5.388517 6.968869 8.867517 7.527509 5.133028 48 H 6.710708 8.105456 9.918218 8.070851 5.680687 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966556 4.506729 0.000000 45 H 4.552398 7.169207 6.066714 1.778070 0.000000 46 H 3.522716 6.479644 6.126798 4.755433 4.377638 47 H 4.895993 6.910690 6.020167 4.915376 4.848560 48 H 3.518287 5.183631 4.622048 4.442281 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924539521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000006 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2033. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2383 2212. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3120 1504. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000067 -0.000002913 -0.000001327 2 9 -0.000000913 -0.000001350 -0.000000304 3 9 0.000001104 0.000002867 0.000000851 4 8 0.000000538 0.000000797 0.000000157 5 7 -0.000001896 0.000000944 0.000001013 6 7 -0.000002204 0.000001379 0.000000818 7 7 -0.000002702 0.000002392 0.000001790 8 7 0.000000589 -0.000000863 -0.000000370 9 7 0.000001267 0.000001238 0.000000150 10 6 -0.000002588 0.000002203 0.000001730 11 6 -0.000002779 0.000000675 0.000001297 12 6 -0.000001362 -0.000000209 0.000000320 13 6 -0.000000285 0.000000137 0.000000008 14 6 0.000000623 -0.000001037 -0.000000601 15 6 0.000001801 -0.000000847 -0.000000834 16 6 0.000000315 -0.000001610 -0.000000790 17 6 0.000000203 -0.000002734 -0.000001183 18 6 0.000000574 -0.000001511 -0.000000684 19 6 0.000001213 0.000000757 0.000000044 20 6 0.000000587 -0.000000907 -0.000000532 21 6 0.000000149 -0.000001396 -0.000000787 22 6 0.000000377 -0.000000907 -0.000000442 23 6 0.000000942 0.000000211 -0.000000226 24 6 0.000001377 0.000000743 -0.000000135 25 6 0.000001160 0.000000182 -0.000000232 26 6 0.000000061 0.000000313 0.000000202 27 6 0.000000619 0.000001448 0.000000366 28 6 0.000000375 0.000001855 0.000000814 29 6 0.000000233 0.000001149 0.000000345 30 6 -0.000000429 0.000000140 0.000000111 31 6 -0.000000710 -0.000000208 0.000000196 32 1 -0.000002754 0.000002967 0.000002000 33 1 -0.000002588 0.000000865 0.000001008 34 1 0.000000519 0.000000486 0.000000143 35 1 0.000000105 -0.000001709 -0.000000770 36 1 0.000000050 -0.000003302 -0.000001351 37 1 -0.000000279 -0.000002273 -0.000000849 38 1 0.000000027 -0.000001301 -0.000000502 39 1 0.000001851 0.000001579 0.000000134 40 1 0.000001547 0.000000587 -0.000000194 41 1 0.000000827 0.000002041 0.000000572 42 1 0.000000100 0.000001497 0.000000590 43 1 -0.000000844 -0.000000451 0.000000039 44 1 -0.000001905 -0.000000945 0.000000131 45 1 -0.000001485 -0.000000523 0.000000166 46 1 0.000002283 -0.000000205 -0.000000711 47 1 0.000002290 -0.000001631 -0.000001326 48 1 0.000001951 -0.000000623 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000054 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= -4.64D-11 DEPred=-2.83D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00009 0.00113 0.00267 0.00359 0.00559 Eigenvalues --- 0.00740 0.00957 0.01140 0.01521 0.01594 Eigenvalues --- 0.01758 0.01777 0.01860 0.02020 0.02100 Eigenvalues --- 0.02139 0.02150 0.02163 0.02171 0.02201 Eigenvalues --- 0.02209 0.02212 0.02221 0.02233 0.02235 Eigenvalues --- 0.02257 0.02262 0.02268 0.02321 0.02381 Eigenvalues --- 0.02425 0.02499 0.03134 0.03825 0.04504 Eigenvalues --- 0.04820 0.05034 0.05150 0.05448 0.05516 Eigenvalues --- 0.05671 0.05892 0.06536 0.06905 0.07731 Eigenvalues --- 0.08233 0.08525 0.08677 0.09499 0.12865 Eigenvalues --- 0.13445 0.15518 0.15880 0.15928 0.15976 Eigenvalues --- 0.15989 0.15997 0.16005 0.16008 0.16009 Eigenvalues --- 0.16018 0.16042 0.16322 0.17573 0.18054 Eigenvalues --- 0.18792 0.19617 0.21276 0.22008 0.22201 Eigenvalues --- 0.22817 0.22846 0.23051 0.23731 0.24117 Eigenvalues --- 0.24520 0.24611 0.24846 0.24918 0.25015 Eigenvalues --- 0.25166 0.25353 0.25810 0.25958 0.27955 Eigenvalues --- 0.29286 0.29821 0.30360 0.30788 0.31148 Eigenvalues --- 0.33204 0.33778 0.34400 0.34530 0.34569 Eigenvalues --- 0.34683 0.34766 0.34997 0.35384 0.35456 Eigenvalues --- 0.35495 0.35509 0.35524 0.35562 0.35605 Eigenvalues --- 0.35784 0.35882 0.36096 0.36738 0.38010 Eigenvalues --- 0.38518 0.39285 0.39835 0.41953 0.42540 Eigenvalues --- 0.43139 0.43859 0.45631 0.45827 0.46218 Eigenvalues --- 0.46746 0.46983 0.47255 0.47617 0.47999 Eigenvalues --- 0.48233 0.49419 0.50150 0.51546 0.52679 Eigenvalues --- 0.53459 0.53585 0.54319 0.56162 0.60174 Eigenvalues --- 0.64497 0.68142 1.29728 Eigenvalue 1 is 9.08D-05 Eigenvector: D76 D75 D74 D73 D65 1 -0.35616 -0.35030 -0.33277 -0.32690 0.27228 D67 D63 D66 D68 D64 1 0.26720 0.25537 0.20904 0.20395 0.19213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-3.85558699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 1.06623 -0.06623 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003829 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04712 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 -0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94483 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86733 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 -0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 -0.00000 0.00001 0.00001 2.15802 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 -0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 -0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.543154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947519 6.664968 2 9 0 -2.011435 10.803167 2.889724 3 9 0 2.350507 9.529337 -0.057331 4 8 0 1.107017 8.410673 4.442304 5 7 0 1.134156 11.170755 5.057468 6 7 0 2.182766 10.901503 5.860804 7 7 0 2.701632 12.555747 4.412618 8 7 0 -0.483078 7.355956 6.490684 9 7 0 3.712713 4.224932 12.039307 10 6 0 3.095476 11.756167 5.439181 11 6 0 1.462102 12.153082 4.199042 12 6 0 -0.086748 10.392969 5.137937 13 6 0 -0.044989 9.172820 4.182734 14 6 0 -1.330258 8.307990 4.366148 15 6 0 -1.303621 7.079411 3.446990 16 6 0 -1.463268 7.860870 5.798778 17 6 0 -2.194704 7.255964 8.035852 18 6 0 -0.876008 7.013148 7.769685 19 6 0 2.938092 4.698230 11.320454 20 6 0 0.107468 6.424425 8.696819 21 6 0 -0.143016 6.371932 10.074294 22 6 0 0.779584 5.803724 10.938387 23 6 0 1.975770 5.285717 10.427643 24 6 0 2.242425 5.340249 9.055310 25 6 0 1.310189 5.907546 8.199271 26 6 0 0.061119 9.664450 2.744138 27 6 0 1.175332 9.353113 1.965862 28 6 0 1.265901 9.842407 0.671853 29 6 0 0.286727 10.640937 0.103434 30 6 0 -0.829763 10.957576 0.870876 31 6 0 -0.920166 10.467493 2.162854 32 1 0 4.075924 11.808969 5.890763 33 1 0 0.774382 12.537223 3.457994 34 1 0 0.973658 7.975162 5.303816 35 1 0 -2.195499 8.928299 4.118800 36 1 0 -2.751219 7.051471 8.938411 37 1 0 -1.057128 6.792440 10.479349 38 1 0 0.584360 5.766220 12.004016 39 1 0 3.171428 4.937528 8.667847 40 1 0 1.505842 5.947272 7.134011 41 1 0 1.965625 8.736284 2.373673 42 1 0 0.400102 11.002542 -0.911410 43 1 0 -1.629019 11.578397 0.483651 44 1 0 -0.935028 11.038181 4.903720 45 1 0 -0.171275 10.052960 6.171616 46 1 0 -0.415712 6.478944 3.655578 47 1 0 -2.191506 6.465258 3.611221 48 1 0 -1.283158 7.386049 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713519 5.416116 0.000000 4 O 4.660498 4.226023 4.800457 0.000000 5 N 5.455315 3.837835 5.507716 2.827935 0.000000 6 N 5.987670 5.140847 6.077442 3.061636 1.348120 7 N 7.641829 5.253927 5.409519 4.441319 2.188839 8 N 2.555506 5.214025 7.458504 2.799409 4.384319 9 N 9.343825 12.639380 13.278590 9.056740 10.180348 10 C 7.260452 5.786923 5.977073 4.017470 2.082111 11 C 6.584039 3.949942 5.078387 3.767079 1.345142 12 C 4.072493 2.987833 5.803179 2.416294 1.449840 13 C 4.022184 2.863008 4.882997 1.405476 2.479373 14 C 2.842630 2.978211 5.882761 2.440625 3.840141 15 C 3.723268 3.831175 5.624504 2.928153 5.027474 16 C 1.734116 4.173751 7.184892 2.957815 4.272177 17 C 1.716956 6.252910 9.556505 5.014808 5.939501 18 C 2.539532 6.282314 8.831975 4.117879 5.355612 19 C 8.188710 11.525854 12.374928 8.027704 9.185465 20 C 3.984514 7.575321 9.555461 4.800539 6.068494 21 C 4.696659 8.645512 10.901224 6.118689 7.058924 22 C 6.071682 9.877510 11.715537 7.007317 7.969690 23 C 6.755362 10.156786 11.317395 6.807670 8.011291 24 C 6.293538 9.271098 10.029973 5.656543 7.155823 25 C 4.977570 7.949314 9.075853 4.519041 6.132152 26 C 5.240839 2.369251 3.620467 2.355764 2.961733 27 C 6.417441 3.621003 2.346359 2.650589 3.586579 28 C 7.575757 4.072216 1.343909 4.036261 4.584264 29 C 7.801879 3.615422 2.349614 4.946993 5.053840 30 C 6.868980 2.344341 3.607707 4.795093 4.629252 31 C 5.549118 1.353472 4.062839 3.679112 3.618509 32 H 8.065819 6.861036 6.599516 4.739289 3.123411 33 H 6.731902 3.330264 4.887644 4.255340 2.134241 34 H 4.165480 4.768253 5.749179 0.974504 3.209091 35 H 2.834439 2.249365 6.202216 3.358452 4.122659 36 H 2.452819 7.156055 10.634416 6.078519 6.864864 37 H 4.417722 8.637074 11.407200 6.614236 7.305352 38 H 6.771090 10.732163 12.757602 8.027814 8.818493 39 H 7.120637 9.729055 9.893804 5.846345 7.485883 40 H 4.918540 7.346083 8.078369 3.670517 5.633379 41 H 6.582497 4.511687 2.585893 2.263286 3.717627 42 H 8.834337 4.505983 2.589182 5.989972 6.016198 43 H 7.291887 2.556640 4.508651 5.761189 5.359208 44 H 4.094763 2.295662 6.138678 3.359560 2.079119 45 H 3.531334 3.836642 6.740427 2.705857 2.048156 46 H 4.207387 4.672448 5.544597 2.582483 5.136193 47 H 3.481057 4.401187 6.593689 3.918621 5.940822 48 H 4.619236 3.528183 4.881585 3.307359 5.218796 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480444 6.441938 0.000000 9 N 9.224491 11.339804 7.628577 0.000000 10 C 1.319566 1.359512 5.768324 10.033053 0.000000 11 C 2.201648 1.320678 5.661074 11.374996 2.088874 12 C 2.435537 3.602605 3.348201 10.005473 3.474997 13 C 3.281335 4.363596 2.969773 10.016370 4.256156 14 C 4.615370 5.856768 2.477445 10.048895 5.712131 15 C 5.708746 6.853083 3.164465 10.350825 6.722568 16 C 4.747932 6.427262 1.301708 8.885664 6.007062 17 C 6.097789 8.074010 2.308074 7.753217 7.414885 18 C 5.302757 7.402014 1.381215 6.860042 6.610610 19 C 8.298126 10.464927 6.488035 1.157928 9.188505 20 C 5.691579 7.916892 2.466481 5.385887 6.925884 21 C 6.609067 8.853596 3.731783 4.830893 7.807822 22 C 7.330629 9.584871 4.877069 3.508256 8.428298 23 C 7.241266 9.463654 5.082467 2.596092 8.246528 24 C 6.413733 8.592373 4.250735 3.508549 7.414047 25 C 5.582958 7.776467 2.869315 4.832099 6.709077 26 C 3.968034 4.256258 4.434174 11.372012 4.565727 27 C 4.310801 4.309649 5.216605 11.584940 4.639566 28 C 5.374712 4.839097 6.565071 12.913632 5.453186 29 C 6.067138 5.297861 7.223618 13.977394 6.132129 30 C 5.829052 5.250603 6.683868 13.809287 6.075743 31 C 4.846791 4.747595 5.348161 12.568908 5.340447 32 H 2.099629 2.152038 6.401073 9.770063 1.080738 33 H 3.229956 2.150800 6.133835 12.303125 3.150019 34 H 3.214911 4.976132 1.978422 8.181289 4.337792 35 H 5.108554 6.101361 3.321217 10.943631 6.142855 36 H 6.974139 8.972928 3.350902 7.706315 8.280255 37 H 6.979418 9.173288 4.068972 5.637105 8.202805 38 H 8.164869 10.402396 5.836396 3.487607 9.234838 39 H 6.665279 8.738704 4.893286 3.488197 7.544793 40 H 5.159815 7.246229 2.520727 5.647890 6.256409 41 H 4.110402 4.391731 4.985101 10.808751 4.449000 42 H 7.003641 6.004562 8.298710 14.987677 6.939957 43 H 6.625833 5.928451 7.431462 14.701725 6.849068 44 H 3.264250 3.971081 4.035033 10.905890 4.128823 45 H 2.521535 4.196620 2.733653 9.136797 3.756200 46 H 5.583380 6.871570 2.968419 9.613083 6.584737 47 H 6.623832 7.853604 3.464589 10.531452 7.699827 48 H 6.029626 6.830793 4.169460 11.308864 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525561 0.000000 13 C 3.339693 1.550135 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827258 3.914044 2.551045 1.534590 0.000000 16 C 5.435073 2.956863 2.518794 1.506664 2.483359 17 C 7.216308 4.762582 4.810627 3.914174 4.677912 18 C 6.680955 4.355711 4.268606 3.669745 4.344300 19 C 10.414791 8.933265 8.936878 8.922531 9.254923 20 C 7.408275 5.334107 5.287143 4.936556 5.475480 21 C 8.397420 6.367065 6.524190 6.143354 6.765256 22 C 9.284338 7.446940 7.594049 7.342827 7.879604 23 C 9.285474 7.636687 7.628364 7.536954 7.918413 24 C 8.402792 6.804471 6.607788 6.599984 6.859474 25 C 7.418330 5.607336 5.350803 5.237072 5.548824 26 C 3.205119 2.506567 1.523980 2.531171 3.006483 27 C 3.592932 3.568782 2.536969 3.623759 3.675413 28 C 4.221229 4.698796 3.806975 4.768887 4.683798 29 C 4.521294 5.054423 4.348113 5.121329 5.137415 30 C 4.214092 4.367913 3.843127 4.414490 4.679857 31 C 3.558436 3.090511 2.553826 3.112255 3.643507 32 H 3.132475 4.460902 5.181561 6.618769 7.568372 33 H 1.081515 2.856848 3.537771 4.810474 5.840028 34 H 4.349036 2.645330 1.931024 2.509587 3.071835 35 H 4.876854 2.762378 2.165311 1.092980 2.159898 36 H 8.138803 5.719144 5.868583 4.950107 5.679087 37 H 8.632801 6.514302 6.807202 6.304183 7.042527 38 H 10.123243 8.306638 8.554149 8.274261 8.860680 39 H 8.657727 7.268962 6.956960 7.080241 7.202158 40 H 6.864985 5.126877 4.638887 4.612756 4.771682 41 H 3.906407 3.820733 2.739678 3.875079 3.819058 42 H 5.344933 6.099443 5.431049 6.173117 6.106495 43 H 4.867178 5.044424 4.688194 5.085135 5.397048 44 H 2.736020 1.091208 2.188963 2.810539 4.234357 45 H 3.312020 1.091441 2.178589 2.765479 4.189008 46 H 6.001447 4.198237 2.769891 2.164882 1.091994 47 H 6.785700 4.710391 3.502150 2.169638 1.092015 48 H 5.788079 4.239780 2.812111 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224407 1.367028 0.000000 19 C 7.737130 6.608798 5.702119 0.000000 20 C 3.595724 2.535415 1.474244 4.227959 0.000000 21 C 4.715935 3.024265 2.501930 3.721212 1.401048 22 C 5.973091 4.402283 3.774170 2.455046 2.421082 23 C 6.315441 5.195708 4.263964 1.438164 2.789795 24 C 5.539918 4.939369 3.765108 2.454999 2.421155 25 C 4.155708 3.758884 2.487238 3.722136 1.400447 26 C 3.861020 6.236327 5.758796 10.319570 6.777486 27 C 4.886741 7.252583 6.585423 10.596398 7.417771 28 C 6.136791 8.537795 7.935471 11.943679 8.799127 29 C 6.574815 8.974341 8.560620 12.967924 9.573785 30 C 5.854496 8.179357 7.946963 12.750287 9.092483 31 C 4.506594 6.813991 6.585667 11.490527 7.752105 32 H 6.802838 8.040649 7.145060 9.018804 7.253683 33 H 5.688112 7.593678 7.199296 11.311486 8.078141 34 H 2.489309 4.244972 3.229125 7.127217 3.829823 35 H 2.120823 4.259108 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209934 6.601525 2.936605 37 H 4.818116 2.734887 2.724664 4.588568 2.160818 38 H 6.861875 5.068418 4.649415 2.673558 3.405615 39 H 6.185297 5.879620 4.636446 2.673581 3.405811 40 H 3.776284 4.027410 2.685774 4.597581 2.150695 41 H 4.924937 7.180527 6.337273 9.863898 6.984241 42 H 7.639952 10.041084 9.638731 13.993008 10.647200 43 H 6.488301 8.720044 8.631038 13.624665 9.850632 44 H 3.342973 5.069733 4.941470 9.816848 6.063097 45 H 2.571675 3.923369 3.505842 8.053064 4.429516 46 H 2.756882 4.791177 4.174102 8.553904 5.068609 47 H 2.695082 4.494729 4.395855 9.426953 5.581241 48 H 3.437676 5.711742 5.399170 10.229316 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791599 2.429134 1.399063 0.000000 25 C 2.417264 2.791966 2.407345 1.386972 0.000000 26 C 8.038254 9.086644 9.048505 7.955356 6.740399 27 C 8.739116 9.657173 9.422640 8.215962 7.123588 28 C 10.121024 11.043060 10.790865 9.565843 8.493945 29 C 10.854820 11.875931 11.752469 10.585751 9.433718 30 C 10.305467 11.423964 11.461797 10.391229 9.153555 31 C 8.942509 10.082156 10.175657 9.154046 7.887074 32 H 8.053742 8.509250 8.218684 7.431044 6.914137 33 H 9.089986 10.064606 10.129347 9.234799 8.168195 34 H 5.155072 6.041622 5.872900 4.756705 3.573787 35 H 6.798206 8.069749 8.394605 7.545754 6.169687 36 H 2.924846 4.245391 5.261190 5.280002 4.283681 37 H 1.084665 2.135834 3.386939 3.876054 3.403819 38 H 2.149370 1.084013 2.156816 3.409618 3.875936 39 H 3.875712 3.409775 2.155856 1.084140 2.150514 40 H 3.397695 3.875736 3.392123 2.145325 1.083807 41 H 8.326830 9.130221 8.762018 7.500263 6.509144 42 H 11.934120 12.945633 12.796052 11.609962 10.478156 43 H 11.013442 12.183994 12.307530 11.286093 10.016401 44 H 7.009707 8.170473 8.489836 7.732938 6.498082 45 H 5.364854 6.456178 6.741675 6.029202 4.846708 46 H 6.425397 7.411070 7.280374 6.125310 4.893913 47 H 6.780585 7.934252 8.075959 7.110801 5.798544 48 H 7.825681 8.926527 8.915943 7.805377 6.523548 26 27 28 29 30 26 C 0.000000 27 C 1.394316 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718952 2.393300 1.384760 32 H 5.533433 5.463471 6.245047 7.015375 7.070354 33 H 3.044858 3.539177 3.907199 3.884171 3.429540 34 H 3.199746 3.616816 5.002708 5.884063 5.638978 35 H 2.742980 4.022202 4.969741 5.021727 4.065982 36 H 7.287381 8.326572 9.605340 10.008506 9.167048 37 H 8.326608 9.166264 10.530229 11.147936 10.474865 38 H 10.060582 10.676122 12.062243 12.863720 12.365142 39 H 8.191956 8.270332 9.572084 10.686419 10.632181 40 H 5.930904 6.198286 7.549114 8.540828 8.353745 41 H 2.150786 1.082290 2.146930 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166444 1.083593 44 H 2.746495 3.990499 4.917586 4.969229 4.035022 45 H 3.457247 4.471187 5.688339 6.113781 5.417544 46 H 3.347467 3.694239 4.800345 5.516641 5.290004 47 H 4.007616 4.731016 5.656738 5.990201 5.435509 48 H 2.667853 3.178202 3.938757 4.281078 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376345 0.000000 33 H 2.971980 4.165200 0.000000 34 H 4.434403 4.966552 4.925360 0.000000 35 H 2.796663 7.125228 4.720296 3.515152 0.000000 36 H 7.805776 8.861819 8.518116 5.285660 5.201919 37 H 9.093342 8.518740 9.255073 5.684107 6.805466 38 H 11.009725 9.277807 10.904910 7.065668 8.938848 39 H 9.467661 7.466393 9.520702 5.037273 8.088510 40 H 7.143551 6.520006 7.581265 2.783015 5.628316 41 H 3.371842 5.124908 4.128189 3.185756 4.516337 42 H 3.388286 7.773773 4.646184 6.937077 6.028486 43 H 2.134550 7.863612 3.942385 6.556769 4.534118 44 H 2.799688 5.165076 2.694315 3.631149 2.580017 45 H 4.099128 4.604471 3.798628 2.526104 3.094576 46 H 4.288499 7.319837 6.177224 2.624062 3.062932 47 H 4.442068 8.545891 6.759344 3.893964 2.514801 48 H 3.111711 7.776611 5.647116 3.725491 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304676 0.000000 38 H 4.709129 2.464188 0.000000 39 H 6.294419 4.960133 4.302287 0.000000 40 H 4.753702 4.298187 4.959723 2.479196 0.000000 41 H 8.257300 8.866654 10.172153 7.449909 5.536318 42 H 11.070717 12.231021 13.937764 11.671625 9.565941 43 H 9.655846 11.097136 13.091954 11.581300 9.260897 44 H 5.955765 7.009198 8.973088 8.261331 6.070370 45 H 4.829099 5.474695 7.277638 6.600946 4.538238 46 H 5.804369 6.861016 8.438278 6.353454 4.009307 47 H 5.388495 6.968862 8.867530 7.527582 5.133103 48 H 6.710694 8.105457 9.918230 8.070893 5.680726 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528861 0.000000 44 H 4.484825 5.966538 4.506713 0.000000 45 H 4.552401 7.169201 6.066706 1.778071 0.000000 46 H 3.522731 6.479651 6.126798 4.755437 4.377646 47 H 4.896002 6.910686 6.020156 4.915375 4.848563 48 H 3.518290 5.183629 4.622042 4.442274 4.752127 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925918299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000017 -0.000016 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2411. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000001 -0.000002800 -0.000001020 2 9 -0.000001306 -0.000001207 -0.000000522 3 9 0.000000765 0.000002941 0.000001071 4 8 0.000000384 0.000001200 0.000000299 5 7 -0.000002788 0.000000430 0.000001209 6 7 -0.000002015 0.000002197 0.000001740 7 7 -0.000003524 0.000002867 0.000002501 8 7 0.000000959 -0.000000881 -0.000000937 9 7 0.000001291 0.000001160 0.000000123 10 6 -0.000001919 0.000001240 0.000000780 11 6 -0.000002239 0.000000812 0.000000423 12 6 -0.000000731 0.000000289 0.000000247 13 6 -0.000000144 -0.000000757 0.000000518 14 6 0.000000786 -0.000000659 -0.000000538 15 6 0.000001396 -0.000001152 -0.000001076 16 6 0.000000121 -0.000001669 -0.000000433 17 6 -0.000000037 -0.000002637 -0.000000989 18 6 0.000000293 -0.000001274 -0.000001155 19 6 0.000001063 0.000000902 -0.000000054 20 6 0.000000336 -0.000000854 -0.000000334 21 6 0.000000153 -0.000001409 -0.000000161 22 6 -0.000000142 -0.000000597 -0.000000418 23 6 0.000001199 0.000000044 0.000000042 24 6 0.000001118 0.000000882 -0.000000817 25 6 0.000002086 -0.000000273 -0.000000457 26 6 0.000000420 0.000000368 -0.000000231 27 6 0.000000175 0.000001359 0.000000914 28 6 0.000001046 0.000001788 0.000000047 29 6 -0.000000058 0.000001255 0.000000551 30 6 -0.000000623 0.000000126 0.000000441 31 6 -0.000000238 -0.000000179 -0.000000500 32 1 -0.000002773 0.000002916 0.000002108 33 1 -0.000002563 0.000000992 0.000001137 34 1 0.000000489 0.000000545 -0.000000087 35 1 0.000000166 -0.000001946 -0.000000654 36 1 0.000000048 -0.000003366 -0.000001350 37 1 -0.000000210 -0.000002201 -0.000000795 38 1 -0.000000015 -0.000001218 -0.000000443 39 1 0.000001957 0.000001460 0.000000059 40 1 0.000001566 0.000000513 -0.000000163 41 1 0.000000830 0.000002011 0.000000691 42 1 0.000000188 0.000001477 0.000000526 43 1 -0.000000891 -0.000000461 0.000000069 44 1 -0.000001824 -0.000001169 0.000000464 45 1 -0.000001656 -0.000000601 0.000000125 46 1 0.000002382 -0.000000162 -0.000000687 47 1 0.000002498 -0.000001569 -0.000001342 48 1 0.000001982 -0.000000734 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000932 RMS 0.000000217 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 52 57 DE= 1.68D-11 DEPred=-1.54D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00030 0.00127 0.00260 0.00432 0.00547 Eigenvalues --- 0.00734 0.00951 0.01004 0.01537 0.01643 Eigenvalues --- 0.01733 0.01841 0.01892 0.02021 0.02102 Eigenvalues --- 0.02139 0.02154 0.02157 0.02179 0.02195 Eigenvalues --- 0.02204 0.02209 0.02223 0.02234 0.02252 Eigenvalues --- 0.02259 0.02261 0.02268 0.02355 0.02435 Eigenvalues --- 0.02465 0.02496 0.02948 0.03849 0.04500 Eigenvalues --- 0.04770 0.05050 0.05248 0.05378 0.05520 Eigenvalues --- 0.05660 0.05871 0.06619 0.06731 0.07230 Eigenvalues --- 0.07951 0.08325 0.08509 0.09367 0.12697 Eigenvalues --- 0.13468 0.15437 0.15857 0.15906 0.15938 Eigenvalues --- 0.15991 0.15997 0.16000 0.16005 0.16008 Eigenvalues --- 0.16018 0.16033 0.16206 0.17285 0.18012 Eigenvalues --- 0.18788 0.19832 0.20960 0.21979 0.22235 Eigenvalues --- 0.22282 0.22836 0.22985 0.23708 0.23995 Eigenvalues --- 0.24475 0.24539 0.24759 0.24880 0.24974 Eigenvalues --- 0.25236 0.25361 0.25601 0.25978 0.27668 Eigenvalues --- 0.29295 0.29696 0.30037 0.30775 0.30853 Eigenvalues --- 0.33253 0.33765 0.34245 0.34488 0.34542 Eigenvalues --- 0.34628 0.34756 0.34905 0.35376 0.35443 Eigenvalues --- 0.35490 0.35495 0.35535 0.35550 0.35578 Eigenvalues --- 0.35788 0.35873 0.36096 0.36388 0.37279 Eigenvalues --- 0.38801 0.39176 0.39749 0.41927 0.42537 Eigenvalues --- 0.43075 0.43615 0.45673 0.45825 0.45857 Eigenvalues --- 0.46373 0.46985 0.47256 0.47519 0.47964 Eigenvalues --- 0.48150 0.48931 0.50083 0.50343 0.52069 Eigenvalues --- 0.53433 0.53603 0.54354 0.56279 0.60186 Eigenvalues --- 0.64800 0.67920 1.29908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-5.47361374D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.99222552D-04 Quartic linear search produced a step of -0.47526. Iteration 1 RMS(Cart)= 0.00009483 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27701 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00001 0.00001 2.65598 R6 1.84155 -0.00000 -0.00000 -0.00001 -0.00001 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00001 -0.00001 2.92932 R19 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00001 0.00001 2.87992 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84719 R25 2.06543 -0.00000 -0.00000 0.00000 0.00000 2.06544 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00001 0.00001 2.64760 R34 2.64646 0.00000 0.00000 0.00001 0.00001 2.64647 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00001 0.00001 2.64566 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00001 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63488 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04770 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000568 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-7.866552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963069 7.947453 6.664947 2 9 0 -2.011395 10.803187 2.889759 3 9 0 2.350486 9.529293 -0.057356 4 8 0 1.107032 8.410604 4.442287 5 7 0 1.134193 11.170746 5.057428 6 7 0 2.182921 10.901447 5.860596 7 7 0 2.701487 12.555953 4.412607 8 7 0 -0.483078 7.355931 6.490681 9 7 0 3.712650 4.224929 12.039371 10 6 0 3.095518 11.756243 5.438993 11 6 0 1.461966 12.153218 4.199104 12 6 0 -0.086679 10.392915 5.137979 13 6 0 -0.044961 9.172795 4.182747 14 6 0 -1.330244 8.307989 4.366153 15 6 0 -1.303623 7.079430 3.446969 16 6 0 -1.463268 7.860836 5.798773 17 6 0 -2.194724 7.255891 8.035832 18 6 0 -0.876018 7.013108 7.769675 19 6 0 2.938048 4.698237 11.320507 20 6 0 0.107458 6.424402 8.696822 21 6 0 -0.143026 6.371970 10.074303 22 6 0 0.779563 5.803772 10.938412 23 6 0 1.975738 5.285719 10.427677 24 6 0 2.242393 5.340199 9.055339 25 6 0 1.310170 5.907485 8.199284 26 6 0 0.061145 9.664444 2.744152 27 6 0 1.175342 9.353084 1.965859 28 6 0 1.265903 9.842389 0.671854 29 6 0 0.286745 10.640954 0.103452 30 6 0 -0.829725 10.957612 0.870915 31 6 0 -0.920129 10.467515 2.162886 32 1 0 4.076018 11.809052 5.890462 33 1 0 0.774146 12.537423 3.458181 34 1 0 0.973690 7.975135 5.303820 35 1 0 -2.195479 8.928313 4.118815 36 1 0 -2.751238 7.051363 8.938384 37 1 0 -1.057125 6.792519 10.479348 38 1 0 0.584343 5.766310 12.004045 39 1 0 3.171388 4.937444 8.667887 40 1 0 1.505824 5.947171 7.134022 41 1 0 1.965620 8.736229 2.373654 42 1 0 0.400112 11.002557 -0.911393 43 1 0 -1.628982 11.578444 0.483706 44 1 0 -0.934995 11.038106 4.903836 45 1 0 -0.171122 10.052889 6.171658 46 1 0 -0.415728 6.478943 3.655561 47 1 0 -2.191521 6.465289 3.611173 48 1 0 -1.283131 7.386072 2.398797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828347 0.000000 3 F 8.713520 5.416115 0.000000 4 O 4.660519 4.226036 4.800462 0.000000 5 N 5.455391 3.837788 5.507700 2.827989 0.000000 6 N 5.987844 5.140800 6.077256 3.061607 1.348122 7 N 7.641891 5.253809 5.409662 4.441519 2.188835 8 N 2.555508 5.214016 7.458510 2.799411 4.384358 9 N 9.343813 12.639366 13.278651 9.056754 10.180390 10 C 7.260600 5.786836 5.976975 4.017561 2.082112 11 C 6.584054 3.949836 5.078573 3.767264 1.345142 12 C 4.072534 2.987867 5.803200 2.416297 1.449842 13 C 4.022205 2.863016 4.883004 1.405483 2.479372 14 C 2.842632 2.978207 5.882753 2.440623 3.840142 15 C 3.723252 3.831160 5.624468 2.928129 5.027465 16 C 1.734117 4.173755 7.184895 2.957827 4.272224 17 C 1.716957 6.252918 9.556516 5.014830 5.939586 18 C 2.539529 6.282305 8.831983 4.117886 5.355669 19 C 8.188701 11.525836 12.374978 8.027714 9.185501 20 C 3.984512 7.575307 9.555478 4.800543 6.068538 21 C 4.696647 8.645470 10.901229 6.118682 7.058936 22 C 6.071669 9.877469 11.715554 7.007313 7.969701 23 C 6.755352 10.156766 11.317433 6.807676 8.011324 24 C 6.293535 9.271102 10.030025 5.656560 7.155884 25 C 4.977573 7.949323 9.075894 4.519058 6.132221 26 C 5.240855 2.369253 3.620469 2.355771 2.961693 27 C 6.417450 3.621005 2.346362 2.650591 3.586557 28 C 7.575760 4.072212 1.343912 4.036263 4.584227 29 C 7.801888 3.615422 2.349612 4.947002 5.053784 30 C 6.868989 2.344338 3.607704 4.795099 4.629179 31 C 5.549132 1.353470 4.062839 3.679121 3.618445 32 H 8.066010 6.860947 6.599341 4.739361 3.123414 33 H 6.731860 3.330153 4.888016 4.255575 2.134252 34 H 4.165514 4.768260 5.749190 0.974501 3.209113 35 H 2.834443 2.249359 6.202207 3.358457 4.122647 36 H 2.452829 7.156075 10.634428 6.078541 6.864963 37 H 4.417709 8.637010 11.407185 6.614217 7.305337 38 H 6.771077 10.732110 12.757613 8.027806 8.818489 39 H 7.120638 9.729078 9.893878 5.846375 7.485963 40 H 4.918552 7.346120 8.078426 3.670555 5.633479 41 H 6.582502 4.511688 2.585901 2.263283 3.717632 42 H 8.834340 4.505981 2.589179 5.989979 6.016144 43 H 7.291887 2.556629 4.508652 5.761193 5.359131 44 H 4.094720 2.295720 6.138757 3.359564 2.079117 45 H 3.531453 3.836719 6.740421 2.705827 2.048161 46 H 4.207359 4.672440 5.544576 2.582450 5.136196 47 H 3.481039 4.401164 6.593637 3.918603 5.940822 48 H 4.619239 3.528185 4.881522 3.307325 5.218768 6 7 8 9 10 6 N 0.000000 7 N 2.258977 0.000000 8 N 4.480540 6.442055 0.000000 9 N 9.224598 11.340015 7.628582 0.000000 10 C 1.319567 1.359509 5.768461 10.033271 0.000000 11 C 2.201651 1.320678 5.661138 11.375110 2.088877 12 C 2.435543 3.602606 3.348165 10.005407 3.475004 13 C 3.281292 4.363665 2.969764 10.016364 4.256168 14 C 4.615378 5.856809 2.477443 10.048903 5.712163 15 C 5.708713 6.853151 3.164479 10.350872 6.722588 16 C 4.748034 6.427345 1.301706 8.885663 6.007176 17 C 6.097992 8.074113 2.308080 7.753201 7.415080 18 C 5.302911 7.402133 1.381215 6.860038 6.610787 19 C 8.298231 10.465120 6.488039 1.157927 9.188713 20 C 5.691718 7.917033 2.466483 5.385882 6.926072 21 C 6.609199 8.853683 3.731777 4.830892 7.807987 22 C 7.330751 9.584981 4.877065 3.508256 8.428473 23 C 7.241378 9.463831 5.082469 2.596093 8.246730 24 C 6.413844 8.592604 4.250746 3.508551 7.414270 25 C 5.583082 7.776684 2.869330 4.832099 6.709295 26 C 3.967913 4.256286 4.434173 11.372023 4.565655 27 C 4.310641 4.309764 5.216607 11.584971 4.639494 28 C 5.374530 4.839169 6.565071 12.913670 5.453067 29 C 6.066964 5.297831 7.223621 13.977423 6.131971 30 C 5.828903 5.250498 6.683864 13.809294 6.075580 31 C 4.846677 4.747516 5.348156 12.568909 5.340328 32 H 2.099632 2.152035 6.401243 9.770365 1.080738 33 H 3.229964 2.150794 6.133884 12.303218 3.150020 34 H 3.214894 4.976288 1.978440 8.181295 4.337880 35 H 5.108566 6.101341 3.321212 10.943629 6.142858 36 H 6.974371 8.973036 3.350904 7.706276 8.280470 37 H 6.979545 9.173313 4.068959 5.637104 8.202936 38 H 8.164989 10.402475 5.836391 3.487608 9.234999 39 H 6.665379 8.738988 4.893305 3.488201 7.545034 40 H 5.159934 7.246496 2.520758 5.647889 6.256642 41 H 4.110250 4.391938 4.985103 10.808793 4.448983 42 H 7.003461 6.004526 8.298711 14.987710 6.939788 43 H 6.625698 5.928300 7.431451 14.701721 6.848896 44 H 3.264272 3.971041 4.034938 10.905771 4.128819 45 H 2.521573 4.196603 2.733619 9.136676 3.756215 46 H 5.583341 6.871695 2.968425 9.613134 6.584783 47 H 6.623832 7.853662 3.464619 10.531523 7.699864 48 H 6.029546 6.830833 4.169473 11.308904 6.893022 11 12 13 14 15 11 C 0.000000 12 C 2.525561 0.000000 13 C 3.339763 1.550130 0.000000 14 C 4.755011 2.547368 1.559961 0.000000 15 C 5.827308 3.914033 2.551035 1.534590 0.000000 16 C 5.435115 2.956868 2.518803 1.506666 2.483358 17 C 7.216348 4.762597 4.810641 3.914178 4.677913 18 C 6.681009 4.355683 4.268601 3.669741 4.344310 19 C 10.414890 8.933195 8.936869 8.922537 9.254969 20 C 7.408339 5.334055 5.287132 4.936556 5.475506 21 C 8.397428 6.366982 6.524160 6.143341 6.765282 22 C 9.284363 7.446853 7.594021 7.342818 7.879637 23 C 9.285560 7.636617 7.628351 7.536956 7.918453 24 C 8.402935 6.804427 6.607793 6.599999 6.859517 25 C 7.418467 5.607304 5.350812 5.237089 5.548862 26 C 3.205180 2.506577 1.523986 2.531170 3.006467 27 C 3.593089 3.568794 2.536974 3.623754 3.675385 28 C 4.221358 4.698812 3.806979 4.768879 4.683767 29 C 4.521333 5.054447 4.348122 5.121328 5.137396 30 C 4.214043 4.367932 3.843131 4.414488 4.679843 31 C 3.558392 3.090531 2.553832 3.112255 3.643496 32 H 3.132477 4.460911 5.181565 6.618809 7.568390 33 H 1.081516 2.856861 3.537889 4.810507 5.840115 34 H 4.349160 2.645288 1.931021 2.509607 3.071863 35 H 4.876819 2.762388 2.165314 1.092981 2.159896 36 H 8.138845 5.719171 5.868602 4.950114 5.679086 37 H 8.632750 6.514202 6.807155 6.304157 7.042544 38 H 10.123237 8.306540 8.554114 8.274248 8.860714 39 H 8.657918 7.268936 6.956981 7.080268 7.202210 40 H 6.865179 5.126879 4.638923 4.612791 4.771725 41 H 3.906629 3.820737 2.739679 3.875069 3.819023 42 H 5.344972 6.099470 5.431057 6.173112 6.106469 43 H 4.867084 5.044446 4.688195 5.085126 5.397029 44 H 2.735973 1.091208 2.188954 2.810492 4.234321 45 H 3.311998 1.091440 2.178589 2.765518 4.189028 46 H 6.001547 4.198216 2.769879 2.164877 1.091995 47 H 6.785733 4.710387 3.502143 2.169640 1.092014 48 H 5.788121 4.239778 2.812103 2.173163 1.092297 16 17 18 19 20 16 C 0.000000 17 C 2.430107 0.000000 18 C 2.224401 1.367030 0.000000 19 C 7.737129 6.608784 5.702116 0.000000 20 C 3.595721 2.535413 1.474246 4.227955 0.000000 21 C 4.715922 3.024259 2.501928 3.721213 1.401051 22 C 5.973080 4.402272 3.774166 2.455048 2.421080 23 C 6.315437 5.195695 4.263960 1.438166 2.789790 24 C 5.539924 4.939360 3.765108 2.455002 2.421153 25 C 4.155718 3.758882 2.487244 3.722136 1.400452 26 C 3.861029 6.236341 5.758796 10.319575 6.777484 27 C 4.886747 7.252595 6.585426 10.596422 7.417777 28 C 6.136792 8.537804 7.935472 11.943709 8.799133 29 C 6.574822 8.974353 8.560622 12.967945 9.573790 30 C 5.854501 8.179364 7.946958 12.750288 9.092476 31 C 4.506600 6.814002 6.585663 11.490522 7.752097 32 H 6.802978 8.040902 7.145291 9.019094 7.253936 33 H 5.688133 7.593659 7.199311 11.311564 8.078171 34 H 2.489339 4.245003 3.229142 7.127221 3.829830 35 H 2.120825 4.259111 4.328714 9.803622 5.703616 36 H 3.488735 1.079879 2.209931 6.601490 2.936592 37 H 4.818094 2.734888 2.724663 4.588569 2.160824 38 H 6.861862 5.068409 4.649414 2.673561 3.405617 39 H 6.185312 5.879613 4.636449 2.673585 3.405812 40 H 3.776309 4.027414 2.685785 4.597581 2.150702 41 H 4.924939 7.180538 6.337277 9.863932 6.984251 42 H 7.639955 10.041092 9.638732 13.993032 10.647204 43 H 6.488297 8.720042 8.631025 13.624656 9.850616 44 H 3.342907 5.069662 4.941369 9.816724 6.062979 45 H 2.571727 3.923431 3.505824 8.052942 4.429444 46 H 2.756869 4.791164 4.174102 8.553953 5.068630 47 H 2.695088 4.494739 4.395884 9.427024 5.581291 48 H 3.437686 5.711752 5.399182 10.229355 6.521017 21 22 23 24 25 21 C 0.000000 22 C 1.385894 0.000000 23 C 2.407068 1.400022 0.000000 24 C 2.791606 2.429142 1.399066 0.000000 25 C 2.417276 2.791975 2.407345 1.386969 0.000000 26 C 8.038232 9.086627 9.048506 7.955377 6.740420 27 C 8.739107 9.657171 9.422657 8.215995 7.123616 28 C 10.121014 11.043059 10.790885 9.565881 8.493976 29 C 10.854805 11.875923 11.752483 10.585785 9.433749 30 C 10.305436 11.423938 11.461793 10.391248 9.153574 31 C 8.942476 10.082127 10.175648 9.154060 7.887090 32 H 8.053988 8.509512 8.218964 7.431331 6.914410 33 H 9.089944 10.064588 10.129408 9.234931 8.168320 34 H 5.155065 6.041616 5.872901 4.756720 3.573808 35 H 6.798183 8.069729 8.394598 7.545763 6.169700 36 H 2.924834 4.245367 5.261158 5.279972 4.283662 37 H 1.084665 2.135833 3.386941 3.876061 3.403830 38 H 2.149371 1.084015 2.156822 3.409628 3.875947 39 H 3.875721 3.409785 2.155861 1.084142 2.150512 40 H 3.397707 3.875745 3.392124 2.145323 1.083807 41 H 8.326830 9.130230 8.762044 7.500302 6.509175 42 H 11.934104 12.945625 12.796068 11.609998 10.478186 43 H 11.013400 12.183956 12.307516 11.286104 10.016413 44 H 7.009548 8.170316 8.489708 7.732847 6.498001 45 H 5.364754 6.456061 6.741558 6.029105 4.846634 46 H 6.425423 7.411106 7.280416 6.125353 4.893946 47 H 6.780641 7.934316 8.076024 7.110863 5.798599 48 H 7.825703 8.926555 8.915976 7.805413 6.523578 26 27 28 29 30 26 C 0.000000 27 C 1.394317 0.000000 28 C 2.403648 1.386387 0.000000 29 C 2.824494 2.432442 1.385473 0.000000 30 C 2.444371 2.791721 2.382227 1.391323 0.000000 31 C 1.394880 2.381548 2.718951 2.393302 1.384759 32 H 5.533337 5.463352 6.244869 7.015164 7.070157 33 H 3.045031 3.539492 3.907512 3.884374 3.429599 34 H 3.199750 3.616820 5.002713 5.884073 5.638982 35 H 2.742980 4.022198 4.969732 5.021724 4.065979 36 H 7.287400 8.326587 9.605351 10.008523 9.167063 37 H 8.326568 9.166236 10.530199 11.147899 10.474812 38 H 10.060557 10.676114 12.062234 12.863702 12.365103 39 H 8.191995 8.270385 9.572143 10.686475 10.632221 40 H 5.930950 6.198336 7.549166 8.540882 8.353790 41 H 2.150785 1.082288 2.146933 3.405939 3.873852 42 H 3.907487 3.405924 2.145286 1.083291 2.165904 43 H 3.410212 3.874692 3.380776 2.166447 1.083594 44 H 2.746539 3.990556 4.917658 4.969313 4.035098 45 H 3.457258 4.471179 5.688339 6.113803 5.417579 46 H 3.347461 3.694223 4.800329 5.516637 5.290002 47 H 4.007596 4.730981 5.656693 5.990166 5.435482 48 H 2.667832 3.178153 3.938705 4.281049 3.910997 31 32 33 34 35 31 C 0.000000 32 H 6.376208 0.000000 33 H 2.972015 4.165198 0.000000 34 H 4.434408 4.966640 4.925513 0.000000 35 H 2.796662 7.125242 4.720252 3.515169 0.000000 36 H 7.805794 8.862102 8.518087 5.285688 5.201928 37 H 9.093288 8.518957 9.254958 5.684090 6.805427 38 H 11.009685 9.278061 10.904851 7.065657 8.938821 39 H 9.467694 7.466689 9.520898 5.037300 8.088533 40 H 7.143595 6.520275 7.581463 2.783063 5.628350 41 H 3.371842 5.124838 4.128546 3.185759 4.516328 42 H 3.388288 7.773542 4.646385 6.937085 6.028479 43 H 2.134545 7.863410 3.942355 6.556770 4.534107 44 H 2.799750 5.165080 2.694259 3.631097 2.579982 45 H 4.099168 4.604496 3.798605 2.526025 3.094650 46 H 4.288497 7.319879 6.177373 2.624086 3.062928 47 H 4.442048 8.545936 6.759394 3.894002 2.514797 48 H 3.111706 7.776565 5.647221 3.725506 2.483817 36 37 38 39 40 36 H 0.000000 37 H 2.304688 0.000000 38 H 4.709112 2.464188 0.000000 39 H 6.294388 4.960143 4.302298 0.000000 40 H 4.753686 4.298200 4.959734 2.479193 0.000000 41 H 8.257312 8.866637 10.172156 7.449967 5.536367 42 H 11.070729 12.230982 13.937746 11.671683 9.565993 43 H 9.655853 11.097069 13.091903 11.581333 9.260936 44 H 5.955706 7.009012 8.972914 8.261268 6.070333 45 H 4.829175 5.474596 7.277515 6.600857 4.538194 46 H 5.804351 6.861034 8.438316 6.353506 4.009343 47 H 5.388501 6.968914 8.867598 7.527647 5.133154 48 H 6.710705 8.105472 9.918259 8.070936 5.680762 41 42 43 44 45 41 H 0.000000 42 H 4.287027 0.000000 43 H 4.956941 2.528867 0.000000 44 H 4.484867 5.966629 4.506787 0.000000 45 H 4.552372 7.169225 6.066751 1.778069 0.000000 46 H 3.522704 6.479641 6.126791 4.755397 4.377633 47 H 4.895962 6.910641 6.020121 4.915333 4.848605 48 H 3.518229 5.183592 4.622031 4.442271 4.752153 46 47 48 46 H 0.000000 47 H 1.776400 0.000000 48 H 1.776155 1.772814 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358965 0.0722490 0.0650738 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8877450733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000081 -0.000037 0.000025 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. B after Tr= 0.000067 -0.000021 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1282 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 615. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3237 491. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 5 cycles NFock= 5 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 -0.000000399 -0.000003434 -0.000000947 2 9 -0.000001026 -0.000000104 0.000001221 3 9 0.000000064 0.000002972 0.000002334 4 8 -0.000002325 0.000005784 -0.000002472 5 7 -0.000003239 -0.000000575 0.000001032 6 7 -0.000003756 0.000004101 0.000002354 7 7 -0.000001623 0.000001505 -0.000002457 8 7 0.000002039 -0.000001390 0.000002001 9 7 0.000003217 0.000000799 0.000001702 10 6 -0.000003396 0.000001332 0.000002247 11 6 -0.000000875 0.000003722 0.000003175 12 6 0.000001460 0.000001548 -0.000002295 13 6 0.000002700 -0.000004531 -0.000000906 14 6 -0.000001623 -0.000001806 -0.000002136 15 6 0.000003438 -0.000003103 -0.000002781 16 6 -0.000000477 0.000001321 -0.000003289 17 6 0.000003161 -0.000002463 -0.000002793 18 6 0.000000059 -0.000002512 0.000000962 19 6 -0.000001807 0.000001315 -0.000002467 20 6 0.000000580 -0.000001117 -0.000000681 21 6 0.000001247 -0.000001528 -0.000003452 22 6 0.000003278 -0.000002343 -0.000000179 23 6 0.000000555 0.000000764 0.000000344 24 6 0.000003109 -0.000000278 0.000002143 25 6 -0.000002594 0.000001661 0.000001325 26 6 0.000000291 0.000000498 0.000002541 27 6 -0.000001766 0.000003406 0.000000875 28 6 0.000002620 0.000001822 -0.000002153 29 6 -0.000000813 -0.000000173 0.000003798 30 6 -0.000001884 0.000000186 -0.000001618 31 6 0.000001056 -0.000001955 -0.000000292 32 1 -0.000003000 0.000002525 0.000002261 33 1 -0.000003604 0.000000047 0.000002665 34 1 0.000000221 -0.000001486 0.000001625 35 1 0.000000901 -0.000001817 -0.000000434 36 1 -0.000000619 -0.000002788 -0.000001748 37 1 -0.000000249 -0.000002466 -0.000001421 38 1 0.000000521 -0.000001262 -0.000001744 39 1 0.000000744 0.000002056 0.000001039 40 1 0.000000954 0.000000732 -0.000000366 41 1 0.000001710 0.000001604 0.000000695 42 1 0.000000509 0.000002028 0.000000036 43 1 -0.000000038 -0.000000306 0.000000002 44 1 -0.000001689 -0.000000357 0.000000009 45 1 -0.000002121 -0.000001926 0.000000478 46 1 0.000001708 -0.000000337 -0.000000485 47 1 0.000001472 -0.000002042 -0.000000793 48 1 0.000001308 0.000000372 0.000001048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005784 RMS 0.000001998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004268 RMS 0.000000954 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= 9.83D-10 DEPred=-7.87D-11 R=-1.25D+01 Trust test=-1.25D+01 RLast= 5.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00044 0.00161 0.00260 0.00382 0.00597 Eigenvalues --- 0.00700 0.00957 0.01013 0.01508 0.01645 Eigenvalues --- 0.01770 0.01840 0.01878 0.02034 0.02103 Eigenvalues --- 0.02145 0.02156 0.02158 0.02188 0.02202 Eigenvalues --- 0.02203 0.02211 0.02234 0.02241 0.02247 Eigenvalues --- 0.02254 0.02267 0.02279 0.02349 0.02419 Eigenvalues --- 0.02494 0.02610 0.03289 0.04112 0.04460 Eigenvalues --- 0.04779 0.05017 0.05104 0.05426 0.05562 Eigenvalues --- 0.05659 0.05961 0.06633 0.06940 0.07061 Eigenvalues --- 0.07900 0.08448 0.08584 0.09346 0.12508 Eigenvalues --- 0.13933 0.15219 0.15893 0.15943 0.15946 Eigenvalues --- 0.15989 0.15997 0.16002 0.16004 0.16006 Eigenvalues --- 0.16009 0.16032 0.16395 0.17373 0.17841 Eigenvalues --- 0.18863 0.19389 0.21515 0.21971 0.22051 Eigenvalues --- 0.22481 0.22940 0.23179 0.23700 0.23954 Eigenvalues --- 0.24472 0.24619 0.24792 0.24958 0.25152 Eigenvalues --- 0.25219 0.25388 0.25657 0.25965 0.27081 Eigenvalues --- 0.29330 0.30097 0.30210 0.30744 0.31038 Eigenvalues --- 0.33261 0.33484 0.34010 0.34528 0.34582 Eigenvalues --- 0.34652 0.34767 0.34847 0.35380 0.35463 Eigenvalues --- 0.35495 0.35499 0.35536 0.35569 0.35660 Eigenvalues --- 0.35821 0.35879 0.36088 0.36371 0.37009 Eigenvalues --- 0.38783 0.39011 0.39215 0.41901 0.42524 Eigenvalues --- 0.42797 0.43798 0.45367 0.45830 0.45935 Eigenvalues --- 0.46494 0.46993 0.47334 0.47607 0.47957 Eigenvalues --- 0.48386 0.49850 0.49966 0.51102 0.52180 Eigenvalues --- 0.53456 0.53720 0.54760 0.56546 0.60207 Eigenvalues --- 0.65417 0.67894 1.29823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-8.67251674D-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. RFO-DIIS uses 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.04987 0.14660 0.80353 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008810 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27701 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00001 2.53962 R5 2.65598 -0.00000 -0.00001 -0.00000 -0.00001 2.65596 R6 1.84154 0.00000 0.00001 0.00000 0.00001 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00001 -0.00000 -0.00001 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00001 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92932 0.00000 0.00001 0.00000 0.00001 2.92933 R19 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87992 -0.00000 -0.00001 -0.00000 -0.00001 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84719 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06544 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 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0.00000 -0.00000 0.00000 3.14081 D97 -0.00019 0.00000 0.00000 -0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13786 0.00000 0.00000 -0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00001 0.00000 -0.00001 3.13748 D105 -0.01956 0.00000 0.00002 0.00000 0.00002 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13059 0.00000 0.00002 0.00000 0.00002 -3.13057 D108 -0.00164 0.00000 0.00001 0.00000 0.00001 -0.00163 D109 3.14031 -0.00000 -0.00001 0.00000 -0.00001 3.14030 D110 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00001 0.00000 0.00001 -3.14064 D114 0.00036 -0.00000 -0.00001 -0.00000 -0.00001 0.00035 D115 -0.00125 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13975 -0.00000 -0.00001 -0.00000 -0.00001 3.13974 D117 0.00015 -0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14054 -0.00000 -0.00002 -0.00000 -0.00002 3.14052 D119 -3.14084 0.00000 0.00002 0.00000 0.00002 -3.14082 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13042 -0.00000 -0.00002 -0.00000 -0.00002 3.13039 D122 0.00131 -0.00000 -0.00001 -0.00000 -0.00001 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13911 0.00000 0.00001 0.00000 0.00001 -3.13910 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000517 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-1.078363D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947539 6.664976 2 9 0 -2.011436 10.803162 2.889711 3 9 0 2.350522 9.529329 -0.057318 4 8 0 1.107023 8.410688 4.442315 5 7 0 1.134137 11.170775 5.057472 6 7 0 2.182758 10.901527 5.860795 7 7 0 2.701597 12.555782 4.412612 8 7 0 -0.483077 7.355951 6.490682 9 7 0 3.712701 4.224891 12.039293 10 6 0 3.095459 11.756196 5.439164 11 6 0 1.462068 12.153107 4.199046 12 6 0 -0.086757 10.392975 5.137944 13 6 0 -0.044987 9.172826 4.182740 14 6 0 -1.330252 8.307989 4.366149 15 6 0 -1.303602 7.079407 3.446993 16 6 0 -1.463266 7.860872 5.798779 17 6 0 -2.194696 7.255981 8.035859 18 6 0 -0.876004 7.013152 7.769686 19 6 0 2.938082 4.698198 11.320444 20 6 0 0.107470 6.424421 8.696818 21 6 0 -0.142996 6.371965 10.074297 22 6 0 0.779600 5.803748 10.938388 23 6 0 1.975764 5.285696 10.427636 24 6 0 2.242401 5.340194 9.055298 25 6 0 1.310170 5.907500 8.199262 26 6 0 0.061124 9.664453 2.744142 27 6 0 1.175341 9.353114 1.965872 28 6 0 1.265914 9.842401 0.671861 29 6 0 0.286740 10.640926 0.103434 30 6 0 -0.829754 10.957566 0.870870 31 6 0 -0.920161 10.467490 2.162849 32 1 0 4.075912 11.809002 5.890735 33 1 0 0.774337 12.537251 3.458010 34 1 0 0.973661 7.975167 5.303822 35 1 0 -2.195496 8.928291 4.118795 36 1 0 -2.751209 7.051492 8.938420 37 1 0 -1.057090 6.792508 10.479358 38 1 0 0.584391 5.766271 12.004021 39 1 0 3.171388 4.937438 8.667830 40 1 0 1.505808 5.947200 7.133998 41 1 0 1.965634 8.736290 2.373690 42 1 0 0.400117 11.002526 -0.911412 43 1 0 -1.629012 11.578382 0.483639 44 1 0 -0.935046 11.038176 4.903731 45 1 0 -0.171279 10.052963 6.171622 46 1 0 -0.415686 6.478951 3.655584 47 1 0 -2.191480 6.465244 3.611228 48 1 0 -1.283142 7.386040 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226026 4.800453 0.000000 5 N 5.455296 3.837832 5.507723 2.827939 0.000000 6 N 5.987660 5.140844 6.077428 3.061629 1.348120 7 N 7.641809 5.253911 5.409524 4.441323 2.188839 8 N 2.555507 5.214033 7.458496 2.799409 4.384331 9 N 9.343823 12.639393 13.278577 9.056740 10.180380 10 C 7.260440 5.786912 5.977054 4.017463 2.082112 11 C 6.584016 3.949929 5.078405 3.767086 1.345142 12 C 4.072473 2.987841 5.803185 2.416293 1.449838 13 C 4.022177 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723282 3.831181 5.624495 2.928154 5.027475 16 C 1.734116 4.173756 7.184887 2.957816 4.272177 17 C 1.716956 6.252913 9.556497 5.014804 5.939490 18 C 2.539532 6.282320 8.831966 4.117875 5.355614 19 C 8.188708 11.525866 12.374916 8.027703 9.185494 20 C 3.984514 7.575330 9.555450 4.800537 6.068506 21 C 4.696659 8.645511 10.901203 6.118673 7.058909 22 C 6.071681 9.877511 11.715516 7.007304 7.969684 23 C 6.755360 10.156797 11.317382 6.807669 8.011315 24 C 6.293536 9.271117 10.029971 5.656556 7.155875 25 C 4.977568 7.949333 9.075852 4.519056 6.132202 26 C 5.240835 2.369252 3.620467 2.355763 2.961732 27 C 6.417437 3.621003 2.346359 2.650586 3.586583 28 C 7.575755 4.072216 1.343909 4.036258 4.584270 29 C 7.801878 3.615422 2.349614 4.946991 5.053842 30 C 6.868979 2.344341 3.607707 4.795093 4.629251 31 C 5.549116 1.353472 4.062838 3.679113 3.618507 32 H 8.065811 6.861025 6.599486 4.739279 3.123412 33 H 6.731875 3.330249 4.887687 4.255356 2.134242 34 H 4.165476 4.768259 5.749173 0.974504 3.209105 35 H 2.834440 2.249370 6.202213 3.358453 4.122658 36 H 2.452820 7.156059 10.634409 6.078514 6.864850 37 H 4.417723 8.637063 11.407171 6.614210 7.305310 38 H 6.771090 10.732159 12.757576 8.027795 8.818472 39 H 7.120635 9.729082 9.893811 5.846370 7.485958 40 H 4.918538 7.346111 8.078380 3.670553 5.633458 41 H 6.582490 4.511688 2.585894 2.263281 3.717633 42 H 8.834336 4.505982 2.589182 5.989970 6.016201 43 H 7.291886 2.556638 4.508652 5.761188 5.359205 44 H 4.094730 2.295675 6.138696 3.359560 2.079119 45 H 3.531315 3.836654 6.740428 2.705850 2.048157 46 H 4.207404 4.672449 5.544579 2.582478 5.136190 47 H 3.481077 4.401197 6.593681 3.918619 5.940823 48 H 4.619248 3.528188 4.881580 3.307365 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480462 6.441953 0.000000 9 N 9.224534 11.339856 7.628576 0.000000 10 C 1.319566 1.359512 5.768341 10.033108 0.000000 11 C 2.201648 1.320678 5.661085 11.375035 2.088874 12 C 2.435536 3.602604 3.348206 10.005487 3.474997 13 C 3.281330 4.363594 2.969773 10.016372 4.256149 14 C 4.615370 5.856766 2.477443 10.048891 5.712128 15 C 5.708742 6.853081 3.164455 10.350806 6.722561 16 C 4.747938 6.427264 1.301709 8.885663 6.007066 17 C 6.097788 8.074001 2.308075 7.753214 7.414884 18 C 5.302768 7.402021 1.381215 6.860040 6.610621 19 C 8.298167 10.464974 6.488034 1.157928 9.188556 20 C 5.691601 7.916912 2.466481 5.385886 6.925908 21 C 6.609059 8.853586 3.731780 4.830894 7.807817 22 C 7.330632 9.584873 4.877067 3.508256 8.428304 23 C 7.241301 9.463694 5.082466 2.596092 8.246572 24 C 6.413800 8.592444 4.250737 3.508548 7.414123 25 C 5.583023 7.776531 2.869318 4.832098 6.709146 26 C 3.968023 4.256251 4.434173 11.372013 4.565711 27 C 4.310788 4.309649 5.216600 11.584934 4.639548 28 C 5.374699 4.839095 6.565065 12.913625 5.453166 29 C 6.067125 5.297851 7.223615 13.977391 6.132108 30 C 5.829041 5.250588 6.683869 13.809290 6.075723 31 C 4.846782 4.747581 5.348163 12.568914 5.340431 32 H 2.099629 2.152039 6.401092 9.770129 1.080738 33 H 3.229956 2.150799 6.133845 12.303159 3.150019 34 H 3.214921 4.976148 1.978421 8.181289 4.337801 35 H 5.108555 6.101355 3.321217 10.943631 6.142851 36 H 6.974136 8.972917 3.350902 7.706310 8.280251 37 H 6.979382 9.173247 4.068967 5.637106 8.202769 38 H 8.164855 10.402380 5.836393 3.487609 9.234827 39 H 6.665372 8.738807 4.893290 3.488196 7.544899 40 H 5.159909 7.246324 2.520734 5.647888 6.256508 41 H 4.110389 4.391739 4.985092 10.808740 4.448985 42 H 7.003627 6.004552 8.298707 14.987672 6.939935 43 H 6.625823 5.928433 7.431464 14.701730 6.849049 44 H 3.264252 3.971082 4.035030 10.905900 4.128827 45 H 2.521540 4.196622 2.733659 9.136809 3.756205 46 H 5.583371 6.871565 2.968408 9.613061 6.584725 47 H 6.623829 7.853602 3.464572 10.531421 7.699821 48 H 6.029625 6.830793 4.169453 11.308847 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827258 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518793 1.506664 2.483360 17 C 7.216294 4.762568 4.810621 3.914174 4.677918 18 C 6.680957 4.355707 4.268602 3.669743 4.344296 19 C 10.414825 8.933277 8.936880 8.922527 9.254905 20 C 7.408287 5.334110 5.287142 4.936554 5.475471 21 C 8.397405 6.367046 6.524177 6.143348 6.765252 22 C 9.284334 7.446928 7.594038 7.342822 7.879596 23 C 9.285502 7.636697 7.628365 7.536951 7.918397 24 C 8.402850 6.804501 6.607801 6.599983 6.859452 25 C 7.418383 5.607366 5.350818 5.237073 5.548804 26 C 3.205119 2.506571 1.523981 2.531171 3.006483 27 C 3.592943 3.568787 2.536968 3.623756 3.675408 28 C 4.221241 4.698803 3.806976 4.768884 4.683792 29 C 4.521297 5.054431 4.348114 5.121327 5.137411 30 C 4.214087 4.367920 3.843129 4.414491 4.679857 31 C 3.558429 3.090518 2.553829 3.112257 3.643509 32 H 3.132475 4.460901 5.181552 6.618766 7.568363 33 H 1.081515 2.856848 3.537779 4.810474 5.840035 34 H 4.349052 2.645335 1.931025 2.509585 3.071828 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138786 5.719129 5.868577 4.950109 5.679095 37 H 8.632757 6.514262 6.807177 6.304175 7.042530 38 H 10.123222 8.306615 8.554132 8.274255 8.860676 39 H 8.657810 7.269008 6.956983 7.080242 7.202131 40 H 6.865067 5.126930 4.638918 4.612760 4.771654 41 H 3.906423 3.820735 2.739676 3.875073 3.819050 42 H 5.344938 6.099451 5.431050 6.173115 6.106490 43 H 4.867169 5.044432 4.688196 5.085136 5.397049 44 H 2.736020 1.091208 2.188964 2.810534 4.234355 45 H 3.312021 1.091441 2.178588 2.765481 4.189008 46 H 6.001445 4.198233 2.769886 2.164881 1.091995 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788084 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319570 6.777484 27 C 4.886738 7.252576 6.585416 10.596392 7.417764 28 C 6.136788 8.537791 7.935464 11.943672 8.799120 29 C 6.574814 8.974338 8.560616 12.967920 9.573782 30 C 5.854497 8.179356 7.946962 12.750289 9.092483 31 C 4.506596 6.813991 6.585668 11.490531 7.752107 32 H 6.802843 8.040652 7.145075 9.018865 7.253712 33 H 5.688109 7.593660 7.199295 11.311517 8.078150 34 H 2.489309 4.244967 3.229121 7.127217 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734893 2.724664 4.588568 2.160819 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776288 4.027405 2.685774 4.597580 2.150696 41 H 4.924931 7.180517 6.337262 9.863887 6.984229 42 H 7.639951 10.041082 9.638727 13.993003 10.647195 43 H 6.488302 8.720045 8.631039 13.624670 9.850634 44 H 3.342961 5.069708 4.941457 9.816855 6.063091 45 H 2.571674 3.923354 3.505837 8.053074 4.429518 46 H 2.756884 4.791186 4.174098 8.553883 5.068599 47 H 2.695080 4.494735 4.395846 9.426923 5.581224 48 H 3.437677 5.711747 5.399167 10.229301 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086634 9.048505 7.955367 6.740411 27 C 8.739098 9.657156 9.422634 8.215967 7.123594 28 C 10.121007 11.043044 10.790858 9.565846 8.493949 29 C 10.854807 11.875919 11.752466 10.585757 9.433725 30 C 10.305457 11.423957 11.461799 10.391240 9.153566 31 C 8.942501 10.082151 10.175661 9.154059 7.887088 32 H 8.053741 8.509263 8.218736 7.431130 6.914213 33 H 9.089968 10.064599 10.129372 9.234851 8.168242 34 H 5.155057 6.041611 5.872899 4.756717 3.573802 35 H 6.798203 8.069747 8.394605 7.545756 6.169690 36 H 2.924850 4.245392 5.261186 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130199 8.762007 7.500264 6.509146 42 H 11.934106 12.945620 12.796048 11.609966 10.478162 43 H 11.013435 12.183989 12.307534 11.286105 10.016413 44 H 7.009681 8.170455 8.489839 7.732960 6.498103 45 H 5.364832 6.456165 6.741683 6.029231 4.846739 46 H 6.425394 7.411062 7.280356 6.125284 4.893888 47 H 6.780579 7.934241 8.075932 7.110762 5.798507 48 H 7.825677 8.926521 8.915930 7.805359 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533413 5.463447 6.245019 7.015347 7.070329 33 H 3.044872 3.539209 3.907235 3.884196 3.429549 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065984 36 H 7.287377 8.326565 9.605335 10.008504 9.167048 37 H 8.326585 9.166237 10.530204 11.147915 10.474847 38 H 10.060566 10.676100 12.062221 12.863703 12.365129 39 H 8.191976 8.270347 9.572096 10.686433 10.632199 40 H 5.930929 6.198306 7.549130 8.540845 8.353765 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990511 4.917604 4.969248 4.035041 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347461 3.694226 4.800331 5.516630 5.289997 47 H 4.007618 4.731012 5.656734 5.990201 5.435514 48 H 2.667858 3.178202 3.938755 4.281076 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376326 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966560 4.925379 0.000000 35 H 2.796665 7.125225 4.720290 3.515151 0.000000 36 H 7.805776 8.861821 8.518094 5.285654 5.201921 37 H 9.093325 8.518708 9.255027 5.684083 6.805461 38 H 11.009714 9.277801 10.904887 7.065651 8.938845 39 H 9.467682 7.466512 9.520778 5.037296 8.088514 40 H 7.143575 6.520112 7.581340 2.783052 5.628322 41 H 3.371842 5.124885 4.128225 3.185748 4.516332 42 H 3.388286 7.773743 4.646210 6.937074 6.028486 43 H 2.134549 7.863589 3.942385 6.556770 4.534120 44 H 2.799703 5.165080 2.694314 3.631151 2.580014 45 H 4.099136 4.604476 3.798627 2.526104 3.094583 46 H 4.288495 7.319822 6.177231 2.624049 3.062932 47 H 4.442074 8.545883 6.759350 3.893952 2.514805 48 H 3.111715 7.776601 5.647130 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294410 4.960135 4.302289 0.000000 40 H 4.753693 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866623 10.172125 7.449921 5.536335 42 H 11.070715 12.230999 13.937746 11.671637 9.565955 43 H 9.655847 11.097120 13.091944 11.581319 9.260917 44 H 5.955738 7.009151 8.973059 8.261370 6.070411 45 H 4.829083 5.474652 7.277613 6.600990 4.538290 46 H 5.804380 6.861020 8.438274 6.353422 4.009272 47 H 5.388503 6.968870 8.867526 7.527534 5.133052 48 H 6.710701 8.105458 9.918226 8.070871 5.680705 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966559 4.506731 0.000000 45 H 4.552397 7.169208 6.066716 1.778070 0.000000 46 H 3.522714 6.479639 6.126793 4.755432 4.377641 47 H 4.895993 6.910686 6.020163 4.915374 4.848563 48 H 3.518288 5.183626 4.622042 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923474006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000066 0.000030 -0.000019 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1617 1398. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 5 cycles NFock= 5 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 0.000000068 -0.000002993 -0.000001214 2 9 -0.000000968 -0.000001303 -0.000000271 3 9 0.000001036 0.000002901 0.000000891 4 8 0.000000381 0.000000859 0.000000315 5 7 -0.000001968 0.000000581 0.000000945 6 7 -0.000002078 0.000001474 0.000000970 7 7 -0.000002778 0.000002136 0.000001779 8 7 0.000000612 -0.000000886 -0.000000550 9 7 0.000001244 0.000001263 0.000000122 10 6 -0.000002599 0.000002246 0.000001763 11 6 -0.000002723 0.000001248 0.000001266 12 6 -0.000001271 -0.000000297 0.000000226 13 6 -0.000000129 -0.000000023 -0.000000011 14 6 0.000000611 -0.000001101 -0.000000629 15 6 0.000001838 -0.000000871 -0.000000883 16 6 0.000000464 -0.000001508 -0.000000723 17 6 0.000000140 -0.000002649 -0.000001073 18 6 0.000000451 -0.000001497 -0.000000807 19 6 0.000001237 0.000000732 0.000000088 20 6 0.000000605 -0.000000928 -0.000000512 21 6 0.000000222 -0.000001437 -0.000000728 22 6 0.000000373 -0.000000894 -0.000000490 23 6 0.000000912 0.000000221 -0.000000191 24 6 0.000001362 0.000000751 -0.000000109 25 6 0.000001144 0.000000182 -0.000000265 26 6 -0.000000016 0.000000417 0.000000086 27 6 0.000000440 0.000001487 0.000000503 28 6 0.000000531 0.000001823 0.000000628 29 6 0.000000080 0.000001202 0.000000441 30 6 -0.000000443 0.000000091 0.000000177 31 6 -0.000000434 -0.000000329 0.000000065 32 1 -0.000002811 0.000002938 0.000001986 33 1 -0.000002614 0.000000870 0.000001035 34 1 0.000000472 0.000000578 0.000000057 35 1 0.000000126 -0.000001750 -0.000000757 36 1 0.000000037 -0.000003297 -0.000001375 37 1 -0.000000282 -0.000002264 -0.000000853 38 1 0.000000055 -0.000001291 -0.000000536 39 1 0.000001855 0.000001568 0.000000138 40 1 0.000001531 0.000000574 -0.000000203 41 1 0.000000856 0.000002031 0.000000586 42 1 0.000000124 0.000001508 0.000000581 43 1 -0.000000813 -0.000000451 0.000000036 44 1 -0.000001872 -0.000000888 0.000000110 45 1 -0.000001502 -0.000000577 0.000000192 46 1 0.000002258 -0.000000189 -0.000000716 47 1 0.000002287 -0.000001634 -0.000001311 48 1 0.000001950 -0.000000625 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000041 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 59 DE= -9.95D-10 DEPred=-1.08D-09 R= 9.23D-01 Trust test= 9.23D-01 RLast= 4.97D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00049 0.00157 0.00210 0.00387 0.00589 Eigenvalues --- 0.00725 0.00949 0.01095 0.01493 0.01629 Eigenvalues --- 0.01782 0.01854 0.01874 0.02021 0.02102 Eigenvalues --- 0.02144 0.02152 0.02153 0.02184 0.02199 Eigenvalues --- 0.02204 0.02211 0.02232 0.02235 0.02243 Eigenvalues --- 0.02261 0.02267 0.02275 0.02337 0.02444 Eigenvalues --- 0.02497 0.02573 0.03267 0.04184 0.04487 Eigenvalues --- 0.04873 0.04998 0.05071 0.05525 0.05569 Eigenvalues --- 0.05677 0.05973 0.06639 0.06963 0.07807 Eigenvalues --- 0.08284 0.08547 0.08629 0.09474 0.13048 Eigenvalues --- 0.14515 0.15522 0.15834 0.15943 0.15966 Eigenvalues --- 0.15995 0.15998 0.15999 0.16004 0.16010 Eigenvalues --- 0.16027 0.16057 0.16368 0.17446 0.17940 Eigenvalues --- 0.18897 0.19947 0.21544 0.22008 0.22291 Eigenvalues --- 0.22708 0.22919 0.23203 0.23630 0.24046 Eigenvalues --- 0.24447 0.24613 0.24892 0.24963 0.25178 Eigenvalues --- 0.25236 0.25352 0.25645 0.25970 0.27707 Eigenvalues --- 0.29346 0.29714 0.30290 0.30630 0.30949 Eigenvalues --- 0.33318 0.33930 0.34218 0.34561 0.34608 Eigenvalues --- 0.34701 0.34778 0.34971 0.35409 0.35483 Eigenvalues --- 0.35499 0.35508 0.35556 0.35612 0.35616 Eigenvalues --- 0.35815 0.35891 0.36102 0.36785 0.38426 Eigenvalues --- 0.38705 0.39122 0.39577 0.41932 0.42550 Eigenvalues --- 0.42717 0.43598 0.45740 0.45829 0.46144 Eigenvalues --- 0.46656 0.47007 0.47341 0.47640 0.48049 Eigenvalues --- 0.48470 0.50102 0.50691 0.50838 0.52807 Eigenvalues --- 0.53380 0.53693 0.54605 0.56209 0.60377 Eigenvalues --- 0.65047 0.68530 1.30503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.51970519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89370 0.08524 0.02105 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 -0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 0.00000 2.11156 A5 2.25556 0.00000 -0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15267 0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 0.00000 1.90672 A26 1.92538 0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 -0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 -0.00000 0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 0.00000 2.10945 A44 2.24750 0.00000 -0.00000 0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 0.00000 2.08176 A51 2.10522 0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 -0.00000 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D116 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.302246D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947521 6.664965 2 9 0 -2.011431 10.803168 2.889721 3 9 0 2.350515 9.529335 -0.057327 4 8 0 1.107021 8.410673 4.442305 5 7 0 1.134144 11.170761 5.057476 6 7 0 2.182770 10.901499 5.860789 7 7 0 2.701599 12.555780 4.412632 8 7 0 -0.483077 7.355948 6.490677 9 7 0 3.712706 4.224924 12.039305 10 6 0 3.095467 11.756177 5.439167 11 6 0 1.462069 12.153108 4.199066 12 6 0 -0.086751 10.392961 5.137945 13 6 0 -0.044987 9.172817 4.182735 14 6 0 -1.330253 8.307984 4.366143 15 6 0 -1.303609 7.079405 3.446984 16 6 0 -1.463268 7.860863 5.798772 17 6 0 -2.194701 7.255967 8.035850 18 6 0 -0.876006 7.013146 7.769681 19 6 0 2.938086 4.698224 11.320453 20 6 0 0.107469 6.424423 8.696815 21 6 0 -0.142996 6.371976 10.074296 22 6 0 0.779602 5.803767 10.938390 23 6 0 1.975766 5.285713 10.427641 24 6 0 2.242402 5.340201 9.055302 25 6 0 1.310169 5.907500 8.199263 26 6 0 0.061124 9.664451 2.744140 27 6 0 1.175337 9.353113 1.965865 28 6 0 1.265909 9.842407 0.671857 29 6 0 0.286736 10.640938 0.103436 30 6 0 -0.829755 10.957578 0.870877 31 6 0 -0.920160 10.467495 2.162854 32 1 0 4.075923 11.808976 5.890734 33 1 0 0.774333 12.537265 3.458041 34 1 0 0.973661 7.975156 5.303813 35 1 0 -2.195496 8.928289 4.118792 36 1 0 -2.751214 7.051475 8.938410 37 1 0 -1.057090 6.792522 10.479354 38 1 0 0.584395 5.766298 12.004024 39 1 0 3.171389 4.937444 8.667836 40 1 0 1.505806 5.947192 7.133998 41 1 0 1.965629 8.736283 2.373678 42 1 0 0.400113 11.002543 -0.911408 43 1 0 -1.629011 11.578399 0.483652 44 1 0 -0.935038 11.038166 4.903737 45 1 0 -0.171272 10.052945 6.171622 46 1 0 -0.415698 6.478942 3.655575 47 1 0 -2.191492 6.465247 3.611213 48 1 0 -1.283144 7.386041 2.398812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660498 4.226026 4.800454 0.000000 5 N 5.455303 3.837829 5.507725 2.827941 0.000000 6 N 5.987670 5.140840 6.077422 3.061625 1.348120 7 N 7.641816 5.253909 5.409543 4.441336 2.188839 8 N 2.555507 5.214027 7.458499 2.799409 4.384321 9 N 9.343823 12.639381 13.278586 9.056738 10.180352 10 C 7.260449 5.786909 5.977058 4.017468 2.082111 11 C 6.584021 3.949927 5.078425 3.767100 1.345142 12 C 4.072479 2.987838 5.803185 2.416293 1.449839 13 C 4.022180 2.863011 4.882997 1.405476 2.479375 14 C 2.842632 2.978216 5.882757 2.440625 3.840142 15 C 3.723276 3.831184 5.624497 2.928152 5.027476 16 C 1.734116 4.173754 7.184889 2.957816 4.272176 17 C 1.716956 6.252909 9.556500 5.014806 5.939489 18 C 2.539531 6.282314 8.831969 4.117877 5.355606 19 C 8.188708 11.525854 12.374924 8.027702 9.185468 20 C 3.984514 7.575322 9.555456 4.800537 6.068490 21 C 4.696658 8.645498 10.901205 6.118672 7.058888 22 C 6.071681 9.877498 11.715520 7.007303 7.969660 23 C 6.755360 10.156786 11.317390 6.807668 8.011291 24 C 6.293536 9.271111 10.029981 5.656556 7.155856 25 C 4.977568 7.949329 9.075862 4.519057 6.132187 26 C 5.240837 2.369252 3.620467 2.355764 2.961733 27 C 6.417438 3.621003 2.346359 2.650587 3.586585 28 C 7.575755 4.072216 1.343909 4.036259 4.584271 29 C 7.801878 3.615422 2.349614 4.946992 5.053842 30 C 6.868979 2.344341 3.607707 4.795093 4.629250 31 C 5.549116 1.353472 4.062838 3.679113 3.618505 32 H 8.065821 6.861021 6.599487 4.739282 3.123412 33 H 6.731878 3.330249 4.887719 4.255375 2.134242 34 H 4.165480 4.768257 5.749176 0.974504 3.209101 35 H 2.834440 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156055 10.634412 6.078517 6.864851 37 H 4.417723 8.637047 11.407171 6.614208 7.305289 38 H 6.771090 10.732143 12.757578 8.027793 8.818445 39 H 7.120635 9.729078 9.893825 5.846371 7.485940 40 H 4.918538 7.346112 8.078393 3.670556 5.633449 41 H 6.582493 4.511687 2.585894 2.263283 3.717636 42 H 8.834336 4.505982 2.589182 5.989971 6.016201 43 H 7.291885 2.556638 4.508652 5.761188 5.359203 44 H 4.094736 2.295671 6.138695 3.359560 2.079119 45 H 3.531323 3.836651 6.740428 2.705851 2.048157 46 H 4.207395 4.672454 5.544589 2.582479 5.136194 47 H 3.481070 4.401197 6.593682 3.918620 5.940824 48 H 4.619244 3.528194 4.881578 3.307359 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480450 6.441948 0.000000 9 N 9.224502 11.339826 7.628577 0.000000 10 C 1.319566 1.359512 5.768333 10.033075 0.000000 11 C 2.201648 1.320678 5.661079 11.375009 2.088874 12 C 2.435536 3.602604 3.348195 10.005465 3.474997 13 C 3.281327 4.363602 2.969770 10.016367 4.256151 14 C 4.615368 5.856771 2.477444 10.048893 5.712129 15 C 5.708739 6.853091 3.164462 10.350820 6.722564 16 C 4.747937 6.427265 1.301709 8.885663 6.007066 17 C 6.097790 8.074000 2.308075 7.753214 7.414886 18 C 5.302760 7.402015 1.381215 6.860041 6.610615 19 C 8.298136 10.464947 6.488034 1.157928 9.188525 20 C 5.691584 7.916898 2.466481 5.385886 6.925894 21 C 6.609040 8.853563 3.731779 4.830894 7.807796 22 C 7.330607 9.584846 4.877066 3.508256 8.428278 23 C 7.241274 9.463670 5.082467 2.596092 8.246545 24 C 6.413775 8.592428 4.250738 3.508549 7.414101 25 C 5.583003 7.776521 2.869320 4.832098 6.709131 26 C 3.968018 4.256260 4.434172 11.372010 4.565712 27 C 4.310783 4.309665 5.216602 11.584937 4.639552 28 C 5.374693 4.839111 6.565067 12.913629 5.453169 29 C 6.067120 5.297862 7.223616 13.977392 6.132108 30 C 5.829036 5.250593 6.683867 13.809286 6.075722 31 C 4.846777 4.747585 5.348160 12.568907 5.340429 32 H 2.099629 2.152039 6.401084 9.770092 1.080738 33 H 3.229956 2.150800 6.133841 12.303136 3.150019 34 H 3.214911 4.976152 1.978422 8.181287 4.337799 35 H 5.108554 6.101358 3.321216 10.943630 6.142852 36 H 6.974141 8.972916 3.350902 7.706309 8.280254 37 H 6.979364 9.173222 4.068965 5.637106 8.202748 38 H 8.164829 10.402348 5.836392 3.487608 9.234797 39 H 6.665346 8.738794 4.893292 3.488196 7.544878 40 H 5.159894 7.246322 2.520737 5.647889 6.256499 41 H 4.110384 4.391758 4.985095 10.808747 4.448991 42 H 7.003622 6.004563 8.298708 14.987674 6.939935 43 H 6.625818 5.928434 7.431461 14.701724 6.849046 44 H 3.264254 3.971079 4.035019 10.905876 4.128826 45 H 2.521542 4.196620 2.733644 9.136784 3.756205 46 H 5.583369 6.871581 2.968414 9.613077 6.584731 47 H 6.623827 7.853611 3.464584 10.531445 7.699824 48 H 6.029618 6.830801 4.169457 11.308859 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339703 1.550136 0.000000 14 C 4.754993 2.547373 1.559963 0.000000 15 C 5.827269 3.914045 2.551046 1.534591 0.000000 16 C 5.435073 2.956858 2.518793 1.506664 2.483360 17 C 7.216292 4.762567 4.810622 3.914175 4.677918 18 C 6.680949 4.355698 4.268601 3.669743 4.344300 19 C 10.414801 8.933257 8.936875 8.922529 9.254918 20 C 7.408274 5.334096 5.287139 4.936555 5.475479 21 C 8.397383 6.367028 6.524171 6.143348 6.765260 22 C 9.284308 7.446908 7.594032 7.342822 7.879606 23 C 9.285480 7.636678 7.628360 7.536952 7.918409 24 C 8.402835 6.804485 6.607798 6.599986 6.859465 25 C 7.418373 5.607354 5.350817 5.237076 5.548815 26 C 3.205132 2.506570 1.523981 2.531171 3.006485 27 C 3.592962 3.568787 2.536968 3.623757 3.675410 28 C 4.221259 4.698802 3.806976 4.768885 4.683795 29 C 4.521311 5.054430 4.348114 5.121328 5.137415 30 C 4.214094 4.367919 3.843128 4.414491 4.679860 31 C 3.558435 3.090516 2.553828 3.112257 3.643512 32 H 3.132475 4.460902 5.181553 6.618767 7.568364 33 H 1.081515 2.856848 3.537792 4.810483 5.840051 34 H 4.349057 2.645330 1.931024 2.509586 3.071831 35 H 4.876851 2.762380 2.165311 1.092980 2.159899 36 H 8.138783 5.719129 5.868578 4.950109 5.679094 37 H 8.632732 6.514244 6.807170 6.304173 7.042535 38 H 10.123192 8.306593 8.554125 8.274254 8.860685 39 H 8.657799 7.268994 6.956982 7.080247 7.202146 40 H 6.865066 5.126922 4.638919 4.612765 4.771666 41 H 3.906445 3.820736 2.739676 3.875074 3.819051 42 H 5.344951 6.099451 5.431050 6.173116 6.106494 43 H 4.867173 5.044430 4.688195 5.085136 5.397053 44 H 2.736015 1.091208 2.188963 2.810533 4.234355 45 H 3.312018 1.091441 2.178587 2.765480 4.189007 46 H 6.001462 4.198234 2.769889 2.164881 1.091995 47 H 6.785709 4.710391 3.502151 2.169638 1.092015 48 H 5.788095 4.239785 2.812114 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939365 3.765108 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758792 10.319567 6.777483 27 C 4.886739 7.252579 6.585418 10.596395 7.417766 28 C 6.136789 8.537792 7.935466 11.943676 8.799123 29 C 6.574814 8.974338 8.560616 12.967921 9.573782 30 C 5.854497 8.179355 7.946960 12.750285 9.092480 31 C 4.506595 6.813989 6.585665 11.490525 7.752103 32 H 6.802844 8.040655 7.145070 9.018831 7.253698 33 H 5.688111 7.593656 7.199287 11.311495 8.078137 34 H 2.489311 4.244971 3.229123 7.127216 3.829820 35 H 2.120823 4.259109 4.328720 9.803624 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734895 2.724664 4.588569 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636446 2.673580 3.405811 40 H 3.776290 4.027404 2.685774 4.597581 2.150696 41 H 4.924933 7.180521 6.337266 9.863893 6.984234 42 H 7.639951 10.041082 9.638728 13.993004 10.647196 43 H 6.488301 8.720042 8.631035 13.624663 9.850629 44 H 3.342958 5.069705 4.941447 9.816833 6.063076 45 H 2.571671 3.923352 3.505826 8.053049 4.429500 46 H 2.756882 4.791182 4.174101 8.553898 5.068607 47 H 2.695082 4.494737 4.395856 9.426946 5.581240 48 H 3.437678 5.711747 5.399170 10.229312 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086629 9.048502 7.955368 6.740412 27 C 8.739097 9.657156 9.422636 8.215972 7.123600 28 C 10.121006 11.043044 10.790861 9.565853 8.493956 29 C 10.854803 11.875915 11.752466 10.585761 9.433730 30 C 10.305450 11.423949 11.461795 10.391240 9.153567 31 C 8.942492 10.082142 10.175655 9.154058 7.887087 32 H 8.053722 8.509236 8.218707 7.431106 6.914197 33 H 9.089945 10.064574 10.129352 9.234840 8.168236 34 H 5.155057 6.041609 5.872898 4.756717 3.573803 35 H 6.798200 8.069744 8.394604 7.545757 6.169692 36 H 2.924852 4.245392 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326810 9.130203 8.762013 7.500272 6.509154 42 H 11.934103 12.945617 12.796049 11.609972 10.478167 43 H 11.013425 12.183979 12.307528 11.286104 10.016413 44 H 7.009660 8.170432 8.489818 7.732944 6.498090 45 H 5.364810 6.456141 6.741659 6.029211 4.846721 46 H 6.425401 7.411072 7.280369 6.125298 4.893900 47 H 6.780595 7.934260 8.075954 7.110783 5.798526 48 H 7.825683 8.926528 8.915939 7.805369 6.523541 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463447 6.245019 7.015345 7.070326 33 H 3.044894 3.539239 3.907266 3.884222 3.429566 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287378 8.326568 9.605336 10.008504 9.167047 37 H 8.326578 9.166234 10.530200 11.147907 10.474836 38 H 10.060559 10.676098 12.062219 12.863697 12.365119 39 H 8.191979 8.270355 9.572106 10.686441 10.632203 40 H 5.930934 6.198315 7.549141 8.540854 8.353772 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457248 4.471187 5.688342 6.113787 5.417551 46 H 3.347468 3.694235 4.800341 5.516640 5.290006 47 H 4.007618 4.731013 5.656735 5.990201 5.435514 48 H 2.667857 3.178199 3.938754 4.281078 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971996 4.165201 0.000000 34 H 4.434404 4.966556 4.925388 0.000000 35 H 2.796664 7.125225 4.720295 3.515153 0.000000 36 H 7.805775 8.861826 8.518088 5.285658 5.201921 37 H 9.093313 8.518689 9.254999 5.684082 6.805455 38 H 11.009703 9.277771 10.904856 7.065649 8.938840 39 H 9.467683 7.466487 9.520773 5.037296 8.088517 40 H 7.143579 6.520101 7.581344 2.783054 5.628326 41 H 3.371842 5.124887 4.128255 3.185751 4.516332 42 H 3.388286 7.773741 4.646234 6.937075 6.028485 43 H 2.134549 7.863585 3.942395 6.556769 4.534119 44 H 2.799701 5.165080 2.694306 3.631147 2.580014 45 H 4.099134 4.604477 3.798623 2.526098 3.094583 46 H 4.288502 7.319826 6.177254 2.624054 3.062932 47 H 4.442074 8.545885 6.759362 3.893959 2.514802 48 H 3.111719 7.776598 5.647148 3.725488 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257294 8.866624 10.172128 7.449931 5.536345 42 H 11.070715 12.230992 13.937740 11.671646 9.565965 43 H 9.655845 11.097107 13.091931 11.581321 9.260922 44 H 5.955736 7.009129 8.973034 8.261356 6.070404 45 H 4.829083 5.474631 7.277588 6.600971 4.538278 46 H 5.804376 6.861025 8.438284 6.353437 4.009285 47 H 5.388505 6.968883 8.867544 7.527556 5.133070 48 H 6.710701 8.105462 9.918234 8.070883 5.680715 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966557 4.506729 0.000000 45 H 4.552398 7.169207 6.066714 1.778070 0.000000 46 H 3.522722 6.479649 6.126801 4.755433 4.377639 47 H 4.895994 6.910686 6.020163 4.915372 4.848562 48 H 3.518283 5.183628 4.622049 4.442279 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924016578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000023 -0.000004 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 -0.000002910 -0.000001133 2 9 -0.000001110 -0.000001301 -0.000000303 3 9 0.000000896 0.000002920 0.000001013 4 8 0.000000322 0.000001040 0.000000180 5 7 -0.000002269 0.000000722 0.000000940 6 7 -0.000002161 0.000001663 0.000001310 7 7 -0.000003149 0.000002223 0.000001727 8 7 0.000000710 -0.000000983 -0.000000584 9 7 0.000001325 0.000001172 0.000000165 10 6 -0.000002370 0.000002019 0.000001572 11 6 -0.000002422 0.000001028 0.000000940 12 6 -0.000001174 0.000000011 0.000000353 13 6 0.000000067 -0.000000268 0.000000158 14 6 0.000000557 -0.000001045 -0.000000612 15 6 0.000001799 -0.000000925 -0.000000911 16 6 0.000000306 -0.000001546 -0.000000719 17 6 0.000000164 -0.000002631 -0.000001135 18 6 0.000000408 -0.000001447 -0.000000802 19 6 0.000000898 0.000000980 -0.000000198 20 6 0.000000570 -0.000000897 -0.000000583 21 6 0.000000222 -0.000001432 -0.000000540 22 6 0.000000376 -0.000000927 -0.000000520 23 6 0.000001144 0.000000073 -0.000000092 24 6 0.000001328 0.000000770 -0.000000029 25 6 0.000001346 0.000000090 -0.000000268 26 6 0.000000124 0.000000423 0.000000150 27 6 0.000000444 0.000001475 0.000000532 28 6 0.000000710 0.000001840 0.000000372 29 6 0.000000033 0.000001157 0.000000574 30 6 -0.000000488 0.000000079 0.000000184 31 6 -0.000000426 -0.000000198 -0.000000144 32 1 -0.000002787 0.000002948 0.000002050 33 1 -0.000002543 0.000000753 0.000001077 34 1 0.000000497 0.000000510 0.000000094 35 1 0.000000127 -0.000001771 -0.000000763 36 1 -0.000000002 -0.000003306 -0.000001372 37 1 -0.000000292 -0.000002281 -0.000000856 38 1 0.000000012 -0.000001296 -0.000000567 39 1 0.000001819 0.000001597 0.000000129 40 1 0.000001543 0.000000593 -0.000000205 41 1 0.000000868 0.000002035 0.000000629 42 1 0.000000139 0.000001495 0.000000574 43 1 -0.000000819 -0.000000476 0.000000043 44 1 -0.000001826 -0.000000952 0.000000176 45 1 -0.000001550 -0.000000608 0.000000202 46 1 0.000002302 -0.000000188 -0.000000707 47 1 0.000002319 -0.000001624 -0.000001291 48 1 0.000001946 -0.000000606 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000483 RMS 0.000000094 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 60 DE= 4.55D-13 DEPred=-6.30D-12 R=-7.22D-02 Trust test=-7.22D-02 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00058 0.00147 0.00266 0.00368 0.00646 Eigenvalues --- 0.00682 0.00882 0.00987 0.01466 0.01646 Eigenvalues --- 0.01750 0.01828 0.01886 0.02046 0.02101 Eigenvalues --- 0.02140 0.02144 0.02151 0.02177 0.02200 Eigenvalues --- 0.02203 0.02211 0.02229 0.02234 0.02244 Eigenvalues --- 0.02248 0.02268 0.02271 0.02327 0.02377 Eigenvalues --- 0.02494 0.02549 0.03363 0.04120 0.04496 Eigenvalues --- 0.04841 0.05016 0.05109 0.05446 0.05567 Eigenvalues --- 0.05666 0.05974 0.06720 0.06923 0.07643 Eigenvalues --- 0.08367 0.08578 0.08620 0.09459 0.12774 Eigenvalues --- 0.14600 0.15551 0.15876 0.15926 0.15946 Eigenvalues --- 0.15993 0.15995 0.16000 0.16005 0.16009 Eigenvalues --- 0.16013 0.16029 0.16510 0.17305 0.18054 Eigenvalues --- 0.18527 0.19508 0.21826 0.22003 0.22387 Eigenvalues --- 0.22718 0.23013 0.23335 0.23592 0.23989 Eigenvalues --- 0.24503 0.24576 0.24721 0.24978 0.25025 Eigenvalues --- 0.25262 0.25352 0.25459 0.26000 0.28016 Eigenvalues --- 0.29380 0.29638 0.30592 0.30842 0.31349 Eigenvalues --- 0.33038 0.34071 0.34122 0.34549 0.34604 Eigenvalues --- 0.34710 0.34827 0.34988 0.35400 0.35486 Eigenvalues --- 0.35495 0.35507 0.35548 0.35591 0.35718 Eigenvalues --- 0.35840 0.35891 0.36104 0.36927 0.37587 Eigenvalues --- 0.38799 0.39298 0.39878 0.41968 0.42533 Eigenvalues --- 0.42868 0.43927 0.45799 0.45829 0.45977 Eigenvalues --- 0.46694 0.46941 0.47372 0.47601 0.48001 Eigenvalues --- 0.48414 0.50078 0.50610 0.51826 0.52763 Eigenvalues --- 0.53415 0.53706 0.54668 0.56416 0.60321 Eigenvalues --- 0.65368 0.68089 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.63964976D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32686 0.67314 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 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2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.484708D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947540 6.664976 2 9 0 -2.011436 10.803163 2.889711 3 9 0 2.350518 9.529326 -0.057323 4 8 0 1.107022 8.410686 4.442313 5 7 0 1.134141 11.170772 5.057472 6 7 0 2.182758 10.901521 5.860798 7 7 0 2.701603 12.555779 4.412621 8 7 0 -0.483076 7.355954 6.490683 9 7 0 3.712702 4.224893 12.039293 10 6 0 3.095461 11.756191 5.439172 11 6 0 1.462074 12.153106 4.199050 12 6 0 -0.086756 10.392975 5.137941 13 6 0 -0.044988 9.172826 4.182738 14 6 0 -1.330252 8.307990 4.366148 15 6 0 -1.303604 7.079407 3.446994 16 6 0 -1.463266 7.860874 5.798779 17 6 0 -2.194696 7.255982 8.035859 18 6 0 -0.876003 7.013154 7.769687 19 6 0 2.938083 4.698200 11.320444 20 6 0 0.107470 6.424423 8.696818 21 6 0 -0.143000 6.371957 10.074296 22 6 0 0.779596 5.803740 10.938387 23 6 0 1.975765 5.285698 10.427636 24 6 0 2.242407 5.340206 9.055299 25 6 0 1.310175 5.907512 8.199263 26 6 0 0.061123 9.664452 2.744140 27 6 0 1.175339 9.353113 1.965869 28 6 0 1.265910 9.842399 0.671857 29 6 0 0.286736 10.640923 0.103431 30 6 0 -0.829757 10.957564 0.870868 31 6 0 -0.920162 10.467489 2.162848 32 1 0 4.075913 11.808995 5.890747 33 1 0 0.774346 12.537252 3.458012 34 1 0 0.973660 7.975168 5.303821 35 1 0 -2.195497 8.928292 4.118795 36 1 0 -2.751209 7.051493 8.938420 37 1 0 -1.057098 6.792492 10.479356 38 1 0 0.584384 5.766255 12.004019 39 1 0 3.171397 4.937458 8.667832 40 1 0 1.505816 5.947219 7.134001 41 1 0 1.965632 8.736288 2.373685 42 1 0 0.400113 11.002523 -0.911416 43 1 0 -1.629015 11.578381 0.483638 44 1 0 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6.252913 9.556499 5.014804 5.939489 18 C 2.539531 6.282319 8.831967 4.117876 5.355612 19 C 8.188709 11.525865 12.374918 8.027704 9.185490 20 C 3.984514 7.575329 9.555452 4.800537 6.068502 21 C 4.696659 8.645514 10.901207 6.118677 7.058912 22 C 6.071681 9.877514 11.715521 7.007307 7.969686 23 C 6.755360 10.156796 11.317384 6.807669 8.011311 24 C 6.293536 9.271114 10.029970 5.656553 7.155863 25 C 4.977568 7.949329 9.075851 4.519052 6.132190 26 C 5.240836 2.369252 3.620467 2.355764 2.961734 27 C 6.417437 3.621003 2.346359 2.650587 3.586585 28 C 7.575755 4.072216 1.343909 4.036259 4.584273 29 C 7.801878 3.615422 2.349614 4.946992 5.053846 30 C 6.868979 2.344341 3.607707 4.795093 4.629255 31 C 5.549116 1.353472 4.062838 3.679113 3.618510 32 H 8.065808 6.861030 6.599502 4.739281 3.123412 33 H 6.731879 3.330257 4.887690 4.255357 2.134242 34 H 4.165475 4.768257 5.749175 0.974504 3.209101 35 H 2.834440 2.249370 6.202213 3.358453 4.122659 36 H 2.452819 7.156059 10.634410 6.078514 6.864850 37 H 4.417723 8.637069 11.407178 6.614216 7.305320 38 H 6.771090 10.732163 12.757582 8.027800 8.818478 39 H 7.120635 9.729076 9.893807 5.846364 7.485941 40 H 4.918539 7.346104 8.078375 3.670543 5.633438 41 H 6.582491 4.511687 2.585894 2.263283 3.717634 42 H 8.834336 4.505982 2.589182 5.989971 6.016205 43 H 7.291886 2.556638 4.508652 5.761189 5.359210 44 H 4.094736 2.295672 6.138692 3.359560 2.079119 45 H 3.531314 3.836651 6.740430 2.705852 2.048157 46 H 4.207402 4.672449 5.544581 2.582478 5.136190 47 H 3.481074 4.401198 6.593682 3.918619 5.940823 48 H 4.619246 3.528188 4.881581 3.307364 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480455 6.441949 0.000000 9 N 9.224527 11.339846 7.628576 0.000000 10 C 1.319566 1.359512 5.768335 10.033097 0.000000 11 C 2.201648 1.320678 5.661083 11.375030 2.088874 12 C 2.435536 3.602604 3.348205 10.005487 3.474997 13 C 3.281330 4.363597 2.969773 10.016373 4.256151 14 C 4.615369 5.856768 2.477443 10.048892 5.712128 15 C 5.708741 6.853085 3.164456 10.350806 6.722563 16 C 4.747934 6.427262 1.301709 8.885663 6.007063 17 C 6.097783 8.073999 2.308075 7.753215 7.414879 18 C 5.302761 7.402017 1.381215 6.860041 6.610615 19 C 8.298159 10.464965 6.488034 1.157928 9.188545 20 C 5.691593 7.916905 2.466481 5.385886 6.925900 21 C 6.609060 8.853586 3.731781 4.830894 7.807815 22 C 7.330631 9.584872 4.877067 3.508256 8.428302 23 C 7.241293 9.463685 5.082466 2.596092 8.246561 24 C 6.413784 8.592428 4.250736 3.508548 7.414104 25 C 5.583005 7.776515 2.869317 4.832098 6.709128 26 C 3.968026 4.256258 4.434174 11.372014 4.565717 27 C 4.310793 4.309658 5.216601 11.584936 4.639558 28 C 5.374706 4.839108 6.565066 12.913627 5.453178 29 C 6.067132 5.297866 7.223616 13.977393 6.132120 30 C 5.829047 5.250601 6.683869 13.809291 6.075734 31 C 4.846786 4.747590 5.348163 12.568914 5.340438 32 H 2.099629 2.152039 6.401085 9.770115 1.080738 33 H 3.229956 2.150800 6.133844 12.303155 3.150020 34 H 3.214916 4.976146 1.978420 8.181290 4.337799 35 H 5.108554 6.101359 3.321217 10.943631 6.142853 36 H 6.974132 8.972914 3.350902 7.706311 8.280246 37 H 6.979389 9.173254 4.068969 5.637105 8.202774 38 H 8.164859 10.402383 5.836394 3.487609 9.234829 39 H 6.665350 8.738784 4.893289 3.488196 7.544874 40 H 5.159884 7.246301 2.520731 5.647889 6.256482 41 H 4.110394 4.391746 4.985094 10.808742 4.448993 42 H 7.003635 6.004568 8.298708 14.987674 6.939949 43 H 6.625829 5.928446 7.431464 14.701731 6.849059 44 H 3.264252 3.971081 4.035032 10.905903 4.128825 45 H 2.521539 4.196620 2.733657 9.136812 3.756204 46 H 5.583370 6.871569 2.968409 9.613061 6.584727 47 H 6.623828 7.853606 3.464573 10.531421 7.699822 48 H 6.029625 6.830799 4.169454 11.308848 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827262 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518793 1.506664 2.483359 17 C 7.216294 4.762570 4.810622 3.914175 4.677917 18 C 6.680955 4.355707 4.268603 3.669743 4.344295 19 C 10.414820 8.933278 8.936881 8.922528 9.254905 20 C 7.408284 5.334110 5.287143 4.936554 5.475471 21 C 8.397408 6.367052 6.524181 6.143350 6.765251 22 C 9.284336 7.446934 7.594042 7.342823 7.879595 23 C 9.285497 7.636697 7.628366 7.536951 7.918398 24 C 8.402837 6.804496 6.607798 6.599982 6.859453 25 C 7.418371 5.607360 5.350815 5.237072 5.548805 26 C 3.205125 2.506570 1.523981 2.531171 3.006483 27 C 3.592949 3.568787 2.536968 3.623757 3.675409 28 C 4.221249 4.698802 3.806976 4.768885 4.683793 29 C 4.521307 5.054431 4.348114 5.121327 5.137412 30 C 4.214096 4.367920 3.843128 4.414490 4.679857 31 C 3.558437 3.090517 2.553828 3.112257 3.643509 32 H 3.132476 4.460902 5.181555 6.618766 7.568364 33 H 1.081515 2.856848 3.537781 4.810478 5.840040 34 H 4.349050 2.645333 1.931024 2.509584 3.071827 35 H 4.876853 2.762380 2.165311 1.092980 2.159899 36 H 8.138786 5.719131 5.868578 4.950109 5.679093 37 H 8.632766 6.514273 6.807184 6.304178 7.042528 38 H 10.123228 8.306624 8.554138 8.274256 8.860674 39 H 8.657792 7.268999 6.956977 7.080241 7.202133 40 H 6.865048 5.126918 4.638910 4.612757 4.771657 41 H 3.906427 3.820735 2.739676 3.875074 3.819051 42 H 5.344948 6.099451 5.431050 6.173115 6.106490 43 H 4.867179 5.044431 4.688196 5.085136 5.397049 44 H 2.736018 1.091208 2.188964 2.810536 4.234356 45 H 3.312020 1.091441 2.178588 2.765479 4.189007 46 H 6.001449 4.198233 2.769887 2.164881 1.091995 47 H 6.785704 4.710391 3.502150 2.169638 1.092015 48 H 5.788089 4.239786 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024266 2.501930 3.721212 1.401048 22 C 5.973090 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263963 1.438164 2.789795 24 C 5.539918 4.939366 3.765108 2.454999 2.421154 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758794 10.319571 6.777485 27 C 4.886739 7.252578 6.585417 10.596394 7.417765 28 C 6.136789 8.537791 7.935465 11.943674 8.799121 29 C 6.574814 8.974339 8.560617 12.967922 9.573783 30 C 5.854497 8.179356 7.946962 12.750290 9.092483 31 C 4.506595 6.813991 6.585668 11.490532 7.752107 32 H 6.802839 8.040645 7.145067 9.018851 7.253701 33 H 5.688111 7.593662 7.199295 11.311513 8.078148 34 H 2.489308 4.244967 3.229120 7.127218 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818113 2.734891 2.724664 4.588568 2.160819 38 H 6.861873 5.068419 4.649415 2.673559 3.405615 39 H 6.185298 5.879617 4.636445 2.673580 3.405811 40 H 3.776286 4.027407 2.685774 4.597581 2.150696 41 H 4.924932 7.180519 6.337264 9.863889 6.984231 42 H 7.639951 10.041082 9.638728 13.993005 10.647196 43 H 6.488302 8.720045 8.631039 13.624670 9.850634 44 H 3.342964 5.069714 4.941461 9.816858 6.063095 45 H 2.571671 3.923354 3.505838 8.053076 4.429519 46 H 2.756884 4.791184 4.174098 8.553884 5.068599 47 H 2.695080 4.494733 4.395845 9.426923 5.581224 48 H 3.437677 5.711745 5.399167 10.229301 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038245 9.086638 9.048505 7.955364 6.740408 27 C 8.739102 9.657160 9.422635 8.215965 7.123592 28 C 10.121011 11.043048 10.790859 9.565845 8.493947 29 C 10.854811 11.875923 11.752467 10.585755 9.433722 30 C 10.305461 11.423960 11.461799 10.391237 9.153563 31 C 8.942504 10.082154 10.175661 9.154057 7.887085 32 H 8.053738 8.509258 8.218722 7.431108 6.914193 33 H 9.089972 10.064602 10.129368 9.234841 8.168232 34 H 5.155061 6.041614 5.872899 4.756714 3.573798 35 H 6.798205 8.069749 8.394605 7.545755 6.169689 36 H 2.924849 4.245391 5.261187 5.279997 4.283677 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130204 8.762009 7.500262 6.509144 42 H 11.934110 12.945624 12.796049 11.609965 10.478159 43 H 11.013438 12.183992 12.307534 11.286102 10.016410 44 H 7.009690 8.170463 8.489842 7.732957 6.498100 45 H 5.364839 6.456171 6.741685 6.029228 4.846733 46 H 6.425392 7.411061 7.280356 6.125286 4.893890 47 H 6.780576 7.934238 8.075933 7.110765 5.798511 48 H 7.825676 8.926520 8.915930 7.805360 6.523533 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533420 5.463457 6.245033 7.015361 7.070341 33 H 3.044877 3.539213 3.907241 3.884205 3.429559 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287378 8.326567 9.605336 10.008505 9.167048 37 H 8.326592 9.166244 10.530211 11.147921 10.474854 38 H 10.060572 10.676106 12.062227 12.863708 12.365134 39 H 8.191971 8.270342 9.572092 10.686428 10.632194 40 H 5.930922 6.198299 7.549124 8.540839 8.353759 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990508 4.917600 4.969244 4.035037 45 H 3.457249 4.471188 5.688343 6.113787 5.417551 46 H 3.347462 3.694228 4.800332 5.516631 5.289998 47 H 4.007618 4.731013 5.656735 5.990201 5.435514 48 H 2.667858 3.178202 3.938755 4.281076 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376334 0.000000 33 H 2.971990 4.165201 0.000000 34 H 4.434404 4.966557 4.925378 0.000000 35 H 2.796665 7.125226 4.720295 3.515151 0.000000 36 H 7.805776 8.861813 8.518096 5.285654 5.201921 37 H 9.093331 8.518711 9.255038 5.684089 6.805464 38 H 11.009719 9.277800 10.904894 7.065656 8.938846 39 H 9.467677 7.466483 9.520763 5.037291 8.088513 40 H 7.143568 6.520084 7.581323 2.783042 5.628319 41 H 3.371842 5.124895 4.128226 3.185750 4.516333 42 H 3.388286 7.773759 4.646219 6.937074 6.028486 43 H 2.134549 7.863601 3.942396 6.556769 4.534120 44 H 2.799699 5.165079 2.694312 3.631150 2.580016 45 H 4.099134 4.604475 3.798626 2.526104 3.094580 46 H 4.288496 7.319823 6.177235 2.624050 3.062932 47 H 4.442075 8.545883 6.759355 3.893952 2.514804 48 H 3.111715 7.776605 5.647136 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304686 0.000000 38 H 4.709131 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753696 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866630 10.172132 7.449916 5.536328 42 H 11.070715 12.231006 13.937751 11.671633 9.565950 43 H 9.655847 11.097126 13.091949 11.581314 9.260911 44 H 5.955744 7.009166 8.973071 8.261363 6.070402 45 H 4.829083 5.474664 7.277623 6.600983 4.538279 46 H 5.804379 6.861018 8.438272 6.353424 4.009276 47 H 5.388501 6.968865 8.867522 7.527538 5.133058 48 H 6.710699 8.105457 9.918225 8.070873 5.680707 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966555 4.506728 0.000000 45 H 4.552399 7.169208 6.066714 1.778070 0.000000 46 H 3.522716 6.479640 6.126793 4.755433 4.377640 47 H 4.895994 6.910686 6.020163 4.915375 4.848561 48 H 3.518289 5.183626 4.622043 4.442279 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921989185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000029 0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2786. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000041 -0.000002937 -0.000001237 2 9 -0.000001012 -0.000001305 -0.000000293 3 9 0.000000966 0.000002900 0.000000942 4 8 0.000000447 0.000000922 0.000000210 5 7 -0.000002214 0.000000756 0.000000983 6 7 -0.000002045 0.000001466 0.000001204 7 7 -0.000003040 0.000002249 0.000001789 8 7 0.000000653 -0.000000890 -0.000000547 9 7 0.000001290 0.000001251 0.000000159 10 6 -0.000002497 0.000002136 0.000001522 11 6 -0.000002460 0.000001093 0.000001096 12 6 -0.000001224 -0.000000151 0.000000260 13 6 -0.000000141 -0.000000156 0.000000160 14 6 0.000000624 -0.000000956 -0.000000579 15 6 0.000001755 -0.000000933 -0.000000911 16 6 0.000000315 -0.000001591 -0.000000703 17 6 0.000000158 -0.000002649 -0.000001135 18 6 0.000000454 -0.000001477 -0.000000838 19 6 0.000001096 0.000000804 -0.000000055 20 6 0.000000547 -0.000000900 -0.000000483 21 6 0.000000182 -0.000001450 -0.000000608 22 6 0.000000311 -0.000000840 -0.000000475 23 6 0.000001035 0.000000158 -0.000000111 24 6 0.000001315 0.000000761 -0.000000207 25 6 0.000001383 0.000000086 -0.000000285 26 6 0.000000075 0.000000365 0.000000106 27 6 0.000000494 0.000001431 0.000000507 28 6 0.000000609 0.000001848 0.000000512 29 6 0.000000075 0.000001187 0.000000487 30 6 -0.000000436 0.000000100 0.000000199 31 6 -0.000000544 -0.000000206 -0.000000079 32 1 -0.000002793 0.000002933 0.000002017 33 1 -0.000002564 0.000000848 0.000001094 34 1 0.000000508 0.000000537 0.000000081 35 1 0.000000121 -0.000001761 -0.000000747 36 1 0.000000035 -0.000003307 -0.000001355 37 1 -0.000000267 -0.000002260 -0.000000852 38 1 0.000000036 -0.000001276 -0.000000528 39 1 0.000001848 0.000001565 0.000000132 40 1 0.000001530 0.000000561 -0.000000189 41 1 0.000000851 0.000002022 0.000000618 42 1 0.000000138 0.000001501 0.000000587 43 1 -0.000000821 -0.000000457 0.000000056 44 1 -0.000001880 -0.000000950 0.000000183 45 1 -0.000001521 -0.000000586 0.000000180 46 1 0.000002289 -0.000000194 -0.000000706 47 1 0.000002316 -0.000001623 -0.000001323 48 1 0.000001961 -0.000000625 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000035 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 61 DE= -4.05D-11 DEPred=-2.48D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00094 0.00127 0.00233 0.00385 0.00529 Eigenvalues --- 0.00724 0.00944 0.01105 0.01466 0.01588 Eigenvalues --- 0.01755 0.01831 0.01863 0.02028 0.02094 Eigenvalues --- 0.02108 0.02148 0.02156 0.02171 0.02200 Eigenvalues --- 0.02207 0.02210 0.02229 0.02234 0.02236 Eigenvalues --- 0.02252 0.02268 0.02271 0.02310 0.02421 Eigenvalues --- 0.02492 0.02538 0.03146 0.04189 0.04491 Eigenvalues --- 0.04828 0.05004 0.05107 0.05484 0.05577 Eigenvalues --- 0.05670 0.05949 0.06694 0.06958 0.07721 Eigenvalues --- 0.08177 0.08461 0.08673 0.09554 0.12931 Eigenvalues --- 0.14615 0.15556 0.15867 0.15931 0.15952 Eigenvalues --- 0.15989 0.15997 0.15999 0.16004 0.16009 Eigenvalues --- 0.16025 0.16033 0.16355 0.17021 0.17959 Eigenvalues --- 0.18782 0.19729 0.21572 0.21916 0.22111 Eigenvalues --- 0.22388 0.23011 0.23118 0.23604 0.23971 Eigenvalues --- 0.24397 0.24624 0.24774 0.24928 0.25091 Eigenvalues --- 0.25201 0.25339 0.25515 0.25952 0.27758 Eigenvalues --- 0.29037 0.29476 0.30469 0.30750 0.31014 Eigenvalues --- 0.33241 0.34038 0.34277 0.34564 0.34576 Eigenvalues --- 0.34633 0.34821 0.34947 0.35404 0.35488 Eigenvalues --- 0.35496 0.35506 0.35554 0.35600 0.35630 Eigenvalues --- 0.35828 0.35902 0.36104 0.36899 0.38205 Eigenvalues --- 0.38817 0.39135 0.39378 0.41976 0.42537 Eigenvalues --- 0.42840 0.43774 0.45779 0.45837 0.46062 Eigenvalues --- 0.46618 0.46972 0.47362 0.47620 0.48024 Eigenvalues --- 0.48467 0.50008 0.50462 0.51286 0.52337 Eigenvalues --- 0.53359 0.53680 0.54557 0.56312 0.60329 Eigenvalues --- 0.65110 0.67930 1.30335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.70962875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75042 0.24958 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 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-3.13388 -0.00000 -0.00000 0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 -0.00000 0.00000 -0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 0.00000 0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.946396D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947566 6.664988 2 9 0 -2.011442 10.803151 2.889696 3 9 0 2.350539 9.529328 -0.057304 4 8 0 1.107028 8.410707 4.442330 5 7 0 1.134118 11.170797 5.057473 6 7 0 2.182741 10.901558 5.860797 7 7 0 2.701572 12.555806 4.412603 8 7 0 -0.483075 7.355949 6.490683 9 7 0 3.712690 4.224843 12.039275 10 6 0 3.095439 11.756226 5.439157 11 6 0 1.462045 12.153123 4.199039 12 6 0 -0.086769 10.392987 5.137945 13 6 0 -0.044987 9.172834 4.182746 14 6 0 -1.330246 8.307989 4.366151 15 6 0 -1.303581 7.079403 3.447002 16 6 0 -1.463262 7.860878 5.798783 17 6 0 -2.194688 7.256004 8.035870 18 6 0 -0.876000 7.013159 7.769690 19 6 0 2.938074 4.698161 11.320431 20 6 0 0.107471 6.424418 8.696818 21 6 0 -0.142978 6.371989 10.074302 22 6 0 0.779615 5.803760 10.938388 23 6 0 1.975759 5.285670 10.427628 24 6 0 2.242380 5.340142 9.055284 25 6 0 1.310152 5.907459 8.199253 26 6 0 0.061128 9.664455 2.744146 27 6 0 1.175350 9.353119 1.965882 28 6 0 1.265926 9.842398 0.671868 29 6 0 0.286749 10.640913 0.103432 30 6 0 -0.829751 10.957550 0.870860 31 6 0 -0.920160 10.467481 2.162842 32 1 0 4.075893 11.809039 5.890729 33 1 0 0.774312 12.537260 3.458002 34 1 0 0.973661 7.975179 5.303832 35 1 0 -2.195494 8.928283 4.118790 36 1 0 -2.751198 7.051522 8.938434 37 1 0 -1.057055 6.792562 10.479368 38 1 0 0.584419 5.766304 12.004025 39 1 0 3.171351 4.937357 8.667810 40 1 0 1.505776 5.947139 7.133986 41 1 0 1.965644 8.736301 2.373707 42 1 0 0.400129 11.002507 -0.911416 43 1 0 -1.629011 11.578358 0.483622 44 1 0 -0.935063 11.038179 4.903729 45 1 0 -0.171291 10.052977 6.171624 46 1 0 -0.415658 6.478959 3.655598 47 1 0 -2.191452 6.465230 3.611239 48 1 0 -1.283124 7.386030 2.398828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828326 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660489 4.226028 4.800452 0.000000 5 N 5.455275 3.837834 5.507726 2.827938 0.000000 6 N 5.987642 5.140845 6.077425 3.061626 1.348120 7 N 7.641789 5.253907 5.409516 4.441318 2.188839 8 N 2.555508 5.214040 7.458490 2.799409 4.384344 9 N 9.343821 12.639407 13.278564 9.056738 10.180416 10 C 7.260421 5.786911 5.977043 4.017455 2.082112 11 C 6.583995 3.949926 5.078404 3.767082 1.345143 12 C 4.072453 2.987846 5.803188 2.416292 1.449838 13 C 4.022169 2.863015 4.882996 1.405475 2.479373 14 C 2.842635 2.978217 5.882755 2.440626 3.840141 15 C 3.723298 3.831182 5.624490 2.928153 5.027475 16 C 1.734116 4.173758 7.184885 2.957815 4.272177 17 C 1.716956 6.252914 9.556493 5.014797 5.939478 18 C 2.539531 6.282325 8.831959 4.117871 5.355618 19 C 8.188707 11.525879 12.374903 8.027702 9.185527 20 C 3.984514 7.575338 9.555442 4.800534 6.068521 21 C 4.696659 8.645514 10.901186 6.118659 7.058903 22 C 6.071681 9.877517 11.715499 7.007292 7.969688 23 C 6.755359 10.156809 11.317371 6.807667 8.011344 24 C 6.293534 9.271135 10.029968 5.656566 7.155926 25 C 4.977566 7.949350 9.075851 4.519068 6.132251 26 C 5.240831 2.369253 3.620467 2.355763 2.961732 27 C 6.417433 3.621004 2.346359 2.650585 3.586585 28 C 7.575753 4.072217 1.343909 4.036257 4.584272 29 C 7.801876 3.615421 2.349614 4.946990 5.053844 30 C 6.868977 2.344340 3.607707 4.795093 4.629252 31 C 5.549112 1.353472 4.062838 3.679113 3.618508 32 H 8.065793 6.861024 6.599472 4.739270 3.123412 33 H 6.731853 3.330245 4.887691 4.255355 2.134242 34 H 4.165468 4.768261 5.749170 0.974504 3.209114 35 H 2.834441 2.249373 6.202212 3.358454 4.122659 36 H 2.452820 7.156060 10.634404 6.078507 6.864836 37 H 4.417725 8.637059 11.407149 6.614187 7.305281 38 H 6.771091 10.732162 12.757554 8.027778 8.818463 39 H 7.120632 9.729105 9.893814 5.846390 7.486029 40 H 4.918535 7.346133 8.078388 3.670583 5.633529 41 H 6.582486 4.511688 2.585895 2.263279 3.717634 42 H 8.834335 4.505982 2.589182 5.989969 6.016203 43 H 7.291884 2.556637 4.508652 5.761188 5.359207 44 H 4.094705 2.295682 6.138702 3.359559 2.079119 45 H 3.531292 3.836661 6.740429 2.705848 2.048158 46 H 4.207421 4.672448 5.544568 2.582473 5.136186 47 H 3.481100 4.401203 6.593678 3.918617 5.940823 48 H 4.619260 3.528188 4.881579 3.307368 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480477 6.441964 0.000000 9 N 9.224580 11.339904 7.628574 0.000000 10 C 1.319566 1.359512 5.768354 10.033160 0.000000 11 C 2.201648 1.320677 5.661096 11.375075 2.088875 12 C 2.435536 3.602603 3.348217 10.005511 3.474996 13 C 3.281328 4.363589 2.969776 10.016377 4.256144 14 C 4.615370 5.856762 2.477441 10.048886 5.712125 15 C 5.708741 6.853074 3.164443 10.350780 6.722555 16 C 4.747939 6.427261 1.301709 8.885661 6.007065 17 C 6.097778 8.073990 2.308075 7.753213 7.414875 18 C 5.302774 7.402025 1.381215 6.860039 6.610627 19 C 8.298209 10.465018 6.488032 1.157928 9.188603 20 C 5.691621 7.916929 2.466480 5.385885 6.925928 21 C 6.609054 8.853580 3.731778 4.830894 7.807812 22 C 7.330637 9.584879 4.877065 3.508256 8.428312 23 C 7.241338 9.463730 5.082465 2.596092 8.246612 24 C 6.413865 8.592505 4.250737 3.508547 7.414191 25 C 5.583083 7.776585 2.869320 4.832097 6.709207 26 C 3.968020 4.256242 4.434174 11.372015 4.565702 27 C 4.310785 4.309640 5.216597 11.584928 4.639538 28 C 5.374696 4.839087 6.565062 12.913618 5.453156 29 C 6.067123 5.297843 7.223614 13.977388 6.132099 30 C 5.829040 5.250581 6.683870 13.809294 6.075717 31 C 4.846781 4.747574 5.348166 12.568920 5.340425 32 H 2.099629 2.152039 6.401105 9.770188 1.080738 33 H 3.229956 2.150799 6.133854 12.303195 3.150020 34 H 3.214931 4.976154 1.978419 8.181289 4.337807 35 H 5.108556 6.101352 3.321218 10.943631 6.142850 36 H 6.974123 8.972903 3.350902 7.706308 8.280239 37 H 6.979350 9.173216 4.068964 5.637106 8.202737 38 H 8.164846 10.402372 5.836390 3.487610 9.234818 39 H 6.665461 8.738892 4.893291 3.488194 7.544994 40 H 5.159997 7.246401 2.520737 5.647887 6.256594 41 H 4.110384 4.391730 4.985086 10.808729 4.448973 42 H 7.003625 6.004544 8.298705 14.987668 6.939926 43 H 6.625822 5.928426 7.431466 14.701737 6.849044 44 H 3.264253 3.971084 4.035039 10.905924 4.128829 45 H 2.521542 4.196624 2.733673 9.136837 3.756208 46 H 5.583365 6.871554 2.968394 9.613030 6.584713 47 H 6.623827 7.853597 3.464553 10.531383 7.699815 48 H 6.029626 6.830788 4.169444 11.308823 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339690 1.550137 0.000000 14 C 4.754984 2.547374 1.559964 0.000000 15 C 5.827254 3.914047 2.551046 1.534591 0.000000 16 C 5.435069 2.956860 2.518792 1.506664 2.483360 17 C 7.216283 4.762558 4.810615 3.914175 4.677923 18 C 6.680960 4.355709 4.268600 3.669741 4.344289 19 C 10.414861 8.933300 8.936884 8.922523 9.254881 20 C 7.408302 5.334121 5.287143 4.936552 5.475458 21 C 8.397400 6.367040 6.524168 6.143344 6.765244 22 C 9.284339 7.446930 7.594033 7.342818 7.879584 23 C 9.285533 7.636717 7.628369 7.536947 7.918376 24 C 8.402901 6.804537 6.607814 6.599980 6.859424 25 C 7.418430 5.607402 5.350832 5.237071 5.548778 26 C 3.205113 2.506573 1.523982 2.531171 3.006482 27 C 3.592939 3.568789 2.536968 3.623755 3.675405 28 C 4.221238 4.698806 3.806977 4.768884 4.683789 29 C 4.521294 5.054434 4.348115 5.121327 5.137409 30 C 4.214083 4.367924 3.843130 4.414491 4.679856 31 C 3.558425 3.090522 2.553830 3.112258 3.643509 32 H 3.132476 4.460901 5.181547 6.618763 7.568355 33 H 1.081515 2.856847 3.537777 4.810471 5.840032 34 H 4.349058 2.645341 1.931025 2.509581 3.071818 35 H 4.876846 2.762382 2.165312 1.092980 2.159899 36 H 8.138773 5.719116 5.868571 4.950110 5.679102 37 H 8.632729 6.514239 6.807160 6.304170 7.042529 38 H 10.123215 8.306608 8.554122 8.274250 8.860666 39 H 8.657882 7.269057 6.957004 7.080241 7.202098 40 H 6.865134 5.126982 4.638944 4.612759 4.771620 41 H 3.906420 3.820735 2.739675 3.875071 3.819046 42 H 5.344936 6.099455 5.431051 6.173115 6.106487 43 H 4.867166 5.044436 4.688197 5.085136 5.397048 44 H 2.736022 1.091207 2.188964 2.810533 4.234356 45 H 3.312022 1.091441 2.178587 2.765482 4.189008 46 H 6.001436 4.198230 2.769882 2.164881 1.091995 47 H 6.785697 4.710393 3.502150 2.169638 1.092015 48 H 5.788081 4.239790 2.812119 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608793 5.702116 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024269 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315438 5.195705 4.263963 1.438164 2.789794 24 C 5.539918 4.939363 3.765107 2.454998 2.421154 25 C 4.155710 3.758879 2.487238 3.722134 1.400449 26 C 3.861019 6.236320 5.758791 10.319572 6.777484 27 C 4.886736 7.252572 6.585411 10.596387 7.417759 28 C 6.136787 8.537787 7.935460 11.943666 8.799115 29 C 6.574813 8.974336 8.560613 12.967918 9.573779 30 C 5.854497 8.179355 7.946962 12.750293 9.092485 31 C 4.506596 6.813990 6.585669 11.490537 7.752111 32 H 6.802843 8.040643 7.145082 9.018918 7.253734 33 H 5.688106 7.593649 7.199297 11.311549 8.078163 34 H 2.489305 4.244959 3.229115 7.127217 3.829817 35 H 2.120824 4.259111 4.328722 9.803625 5.703624 36 H 3.488731 1.079879 2.209933 6.601517 2.936602 37 H 4.818109 2.734898 2.724665 4.588569 2.160819 38 H 6.861870 5.068422 4.649415 2.673559 3.405615 39 H 6.185300 5.879613 4.636445 2.673580 3.405811 40 H 3.776288 4.027401 2.685773 4.597580 2.150696 41 H 4.924928 7.180510 6.337254 9.863876 6.984220 42 H 7.639950 10.041080 9.638724 13.992999 10.647192 43 H 6.488303 8.720045 8.631040 13.624676 9.850637 44 H 3.342957 5.069695 4.941458 9.816877 6.063101 45 H 2.571673 3.923341 3.505841 8.053100 4.429532 46 H 2.756886 4.791193 4.174092 8.553854 5.068583 47 H 2.695078 4.494740 4.395834 9.426887 5.581203 48 H 3.437678 5.711751 5.399161 10.229279 6.520976 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429137 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038232 9.086628 9.048506 7.955376 6.740421 27 C 8.739084 9.657144 9.422629 8.215970 7.123599 28 C 10.120994 11.043031 10.790852 9.565848 8.493953 29 C 10.854797 11.875911 11.752464 10.585761 9.433730 30 C 10.305453 11.423954 11.461802 10.391249 9.153575 31 C 8.942497 10.082149 10.175666 9.154071 7.887100 32 H 8.053736 8.509271 8.218781 7.431205 6.914279 33 H 9.089962 10.064603 10.129399 9.234896 8.168283 34 H 5.155044 6.041601 5.872898 4.756728 3.573815 35 H 6.798204 8.069748 8.394606 7.545757 6.169692 36 H 2.924854 4.245394 5.261183 5.279990 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156818 3.409621 3.875938 39 H 3.875715 3.409777 2.155857 1.084140 2.150513 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326789 9.130182 8.761997 7.500263 6.509147 42 H 11.934097 12.945611 12.796044 11.609969 10.478165 43 H 11.013433 12.183989 12.307540 11.286116 10.016423 44 H 7.009676 8.170458 8.489859 7.732993 6.498135 45 H 5.364827 6.456168 6.741706 6.029272 4.846780 46 H 6.425384 7.411047 7.280330 6.125250 4.893857 47 H 6.780569 7.934223 8.075900 7.110719 5.798466 48 H 7.825670 8.926509 8.915910 7.805335 6.523510 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533404 5.463434 6.245006 7.015336 7.070322 33 H 3.044870 3.539211 3.907238 3.884198 3.429548 34 H 3.199745 3.616809 5.002701 5.884059 5.638978 35 H 2.742981 4.022199 4.969739 5.021727 4.065984 36 H 7.287373 8.326561 9.605332 10.008502 9.167048 37 H 8.326570 9.166216 10.530185 11.147899 10.474837 38 H 10.060555 10.676083 12.062204 12.863690 12.365123 39 H 8.191993 8.270358 9.572104 10.686443 10.632214 40 H 5.930948 6.198321 7.549142 8.540857 8.353781 41 H 2.150785 1.082290 2.146932 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746510 3.990516 4.917611 4.969256 4.035049 45 H 3.457250 4.471187 5.688344 6.113790 5.417556 46 H 3.347455 3.694217 4.800322 5.516622 5.289992 47 H 4.007619 4.731010 5.656733 5.990202 5.435517 48 H 2.667860 3.178203 3.938754 4.281075 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376320 0.000000 33 H 2.971979 4.165201 0.000000 34 H 4.434405 4.966565 4.925385 0.000000 35 H 2.796666 7.125224 4.720287 3.515149 0.000000 36 H 7.805775 8.861808 8.518080 5.285646 5.201923 37 H 9.093314 8.518674 9.255001 5.684062 6.805460 38 H 11.009709 9.277792 10.904880 7.065636 8.938845 39 H 9.467700 7.466618 9.520842 5.037316 8.088516 40 H 7.143594 6.520204 7.581399 2.783084 5.628324 41 H 3.371841 5.124871 4.128227 3.185745 4.516331 42 H 3.388286 7.773732 4.646213 6.937072 6.028486 43 H 2.134549 7.863583 3.942384 6.556770 4.534121 44 H 2.799710 5.165082 2.694316 3.631154 2.580015 45 H 4.099140 4.604479 3.798628 2.526109 3.094586 46 H 4.288491 7.319809 6.177224 2.624035 3.062932 47 H 4.442078 8.545875 6.759349 3.893939 2.514807 48 H 3.111715 7.776595 5.647129 3.725483 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709137 2.464188 0.000000 39 H 6.294404 4.960136 4.302290 0.000000 40 H 4.753686 4.298189 4.959725 2.479197 0.000000 41 H 8.257283 8.866598 10.172103 7.449929 5.536349 42 H 11.070714 12.230984 13.937733 11.671645 9.565966 43 H 9.655848 11.097112 13.091941 11.581335 9.260932 44 H 5.955722 7.009129 8.973054 8.261415 6.070456 45 H 4.829067 5.474627 7.277607 6.601043 4.538348 46 H 5.804389 6.861018 8.438262 6.353381 4.009230 47 H 5.388512 6.968873 8.867514 7.527481 5.132997 48 H 6.710707 8.105457 9.918217 8.070842 5.680677 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484836 5.966567 4.506739 0.000000 45 H 4.552395 7.169211 6.066721 1.778069 0.000000 46 H 3.522704 6.479631 6.126788 4.755429 4.377638 47 H 4.895988 6.910687 6.020167 4.915375 4.848562 48 H 3.518289 5.183624 4.622041 4.442282 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922491346 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000003 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1219 611. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000055 -0.000003052 -0.000001352 2 9 -0.000000692 -0.000001376 -0.000000182 3 9 0.000001253 0.000002851 0.000000721 4 8 0.000000532 0.000000682 0.000000194 5 7 -0.000001335 0.000000739 0.000000917 6 7 -0.000002155 0.000001109 0.000000643 7 7 -0.000002276 0.000001852 0.000001288 8 7 0.000000231 -0.000000829 -0.000000387 9 7 0.000001138 0.000001400 0.000000047 10 6 -0.000003167 0.000002681 0.000002216 11 6 -0.000003013 0.000001359 0.000001798 12 6 -0.000001651 -0.000000658 0.000000173 13 6 -0.000000306 0.000000475 -0.000000352 14 6 0.000000556 -0.000001261 -0.000000660 15 6 0.000002012 -0.000000732 -0.000000770 16 6 0.000000785 -0.000001582 -0.000000778 17 6 0.000000138 -0.000002628 -0.000001129 18 6 0.000000600 -0.000001602 -0.000000732 19 6 0.000001550 0.000000448 0.000000371 20 6 0.000000821 -0.000000993 -0.000000537 21 6 0.000000191 -0.000001517 -0.000000959 22 6 0.000000559 -0.000000982 -0.000000535 23 6 0.000000716 0.000000374 -0.000000412 24 6 0.000001470 0.000000688 0.000000226 25 6 0.000000748 0.000000469 -0.000000205 26 6 -0.000000237 0.000000355 0.000000200 27 6 0.000000618 0.000001537 0.000000298 28 6 0.000000165 0.000001841 0.000001140 29 6 0.000000252 0.000001162 0.000000242 30 6 -0.000000369 0.000000098 0.000000106 31 6 -0.000000673 -0.000000355 0.000000522 32 1 -0.000002818 0.000002972 0.000001904 33 1 -0.000002616 0.000000839 0.000000938 34 1 0.000000494 0.000000543 0.000000212 35 1 0.000000097 -0.000001607 -0.000000785 36 1 0.000000058 -0.000003235 -0.000001394 37 1 -0.000000306 -0.000002316 -0.000000894 38 1 0.000000093 -0.000001346 -0.000000547 39 1 0.000001816 0.000001623 0.000000188 40 1 0.000001509 0.000000610 -0.000000199 41 1 0.000000854 0.000002052 0.000000517 42 1 0.000000082 0.000001523 0.000000602 43 1 -0.000000798 -0.000000439 0.000000010 44 1 -0.000001922 -0.000000748 -0.000000059 45 1 -0.000001354 -0.000000544 0.000000191 46 1 0.000002188 -0.000000206 -0.000000735 47 1 0.000002167 -0.000001683 -0.000001321 48 1 0.000001939 -0.000000593 -0.000000739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003235 RMS 0.000001269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000579 RMS 0.000000139 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 38 51 57 58 62 DE= 2.77D-11 DEPred=-4.95D-12 R=-5.61D+00 Trust test=-5.61D+00 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00148 0.00183 0.00320 0.00362 0.00560 Eigenvalues --- 0.00724 0.00964 0.01053 0.01365 0.01649 Eigenvalues --- 0.01680 0.01815 0.01857 0.02028 0.02082 Eigenvalues --- 0.02105 0.02147 0.02159 0.02175 0.02197 Eigenvalues --- 0.02206 0.02210 0.02222 0.02234 0.02245 Eigenvalues --- 0.02253 0.02257 0.02268 0.02287 0.02373 Eigenvalues --- 0.02491 0.02558 0.03360 0.03850 0.04225 Eigenvalues --- 0.04554 0.04929 0.05182 0.05478 0.05564 Eigenvalues --- 0.05649 0.05944 0.05987 0.06751 0.07054 Eigenvalues --- 0.07892 0.08454 0.08600 0.09437 0.12577 Eigenvalues --- 0.14541 0.15420 0.15807 0.15932 0.15944 Eigenvalues --- 0.15972 0.15996 0.15998 0.16001 0.16006 Eigenvalues --- 0.16011 0.16030 0.16309 0.17197 0.18032 Eigenvalues --- 0.18674 0.19597 0.21567 0.21729 0.22013 Eigenvalues --- 0.22323 0.22861 0.23040 0.23530 0.23961 Eigenvalues --- 0.24531 0.24657 0.24772 0.24930 0.25088 Eigenvalues --- 0.25232 0.25319 0.25388 0.25951 0.27461 Eigenvalues --- 0.29221 0.29421 0.30508 0.30667 0.30998 Eigenvalues --- 0.33037 0.33263 0.34164 0.34556 0.34583 Eigenvalues --- 0.34656 0.34726 0.34951 0.35378 0.35436 Eigenvalues --- 0.35493 0.35501 0.35543 0.35578 0.35638 Eigenvalues --- 0.35826 0.35903 0.36008 0.36127 0.37870 Eigenvalues --- 0.38705 0.39181 0.39603 0.42012 0.42545 Eigenvalues --- 0.42800 0.43848 0.45263 0.45833 0.46264 Eigenvalues --- 0.46457 0.46962 0.47402 0.47498 0.47976 Eigenvalues --- 0.48560 0.48966 0.50043 0.50977 0.52432 Eigenvalues --- 0.53406 0.53680 0.54391 0.56249 0.60429 Eigenvalues --- 0.65142 0.68195 1.30263 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.80098197D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47788535D-03 Quartic linear search produced a step of -0.74013. Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 0.00000 0.00000 1.93274 A19 1.91821 -0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91955 0.00000 -0.00000 0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 0.00000 2.10274 A56 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A57 2.09022 0.00000 -0.00000 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A76 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A77 2.12323 0.00000 -0.00000 0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23713 0.00000 -0.00001 -0.00000 -0.00001 1.23712 D6 -0.88267 -0.00000 -0.00001 -0.00000 -0.00001 -0.88268 D7 -2.98086 -0.00000 -0.00001 0.00000 -0.00001 -2.98087 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08472 0.00000 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-0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.910574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947533 6.664974 2 9 0 -2.011432 10.803168 2.889716 3 9 0 2.350520 9.529325 -0.057319 4 8 0 1.107023 8.410685 4.442315 5 7 0 1.134138 11.170775 5.057472 6 7 0 2.182766 10.901522 5.860785 7 7 0 2.701592 12.555786 4.412608 8 7 0 -0.483077 7.355950 6.490681 9 7 0 3.712701 4.224901 12.039298 10 6 0 3.095463 11.756193 5.439151 11 6 0 1.462062 12.153111 4.199049 12 6 0 -0.086754 10.392972 5.137948 13 6 0 -0.044986 9.172825 4.182741 14 6 0 -1.330252 8.307989 4.366148 15 6 0 -1.303602 7.079408 3.446992 16 6 0 -1.463267 7.860870 5.798778 17 6 0 -2.194699 7.255973 8.035856 18 6 0 -0.876006 7.013148 7.769685 19 6 0 2.938082 4.698205 11.320448 20 6 0 0.107468 6.424419 8.696817 21 6 0 -0.142999 6.371964 10.074297 22 6 0 0.779598 5.803749 10.938389 23 6 0 1.975763 5.285699 10.427638 24 6 0 2.242401 5.340196 9.055300 25 6 0 1.310169 5.907500 8.199263 26 6 0 0.061126 9.664453 2.744144 27 6 0 1.175340 9.353112 1.965872 28 6 0 1.265913 9.842400 0.671861 29 6 0 0.286741 10.640928 0.103436 30 6 0 -0.829751 10.957571 0.870874 31 6 0 -0.920158 10.467493 2.162853 32 1 0 4.075920 11.808997 5.890715 33 1 0 0.774324 12.537260 3.458022 34 1 0 0.973659 7.975161 5.303820 35 1 0 -2.195495 8.928292 4.118795 36 1 0 -2.751213 7.051482 8.938416 37 1 0 -1.057093 6.792506 10.479356 38 1 0 0.584388 5.766273 12.004022 39 1 0 3.171389 4.937443 8.667833 40 1 0 1.505808 5.947199 7.133999 41 1 0 1.965631 8.736284 2.373689 42 1 0 0.400119 11.002529 -0.911410 43 1 0 -1.629007 11.578390 0.483644 44 1 0 -0.935045 11.038171 4.903741 45 1 0 -0.171271 10.052957 6.171626 46 1 0 -0.415684 6.478955 3.655579 47 1 0 -2.191478 6.465242 3.611229 48 1 0 -1.283148 7.386042 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660496 4.226027 4.800453 0.000000 5 N 5.455301 3.837827 5.507725 2.827941 0.000000 6 N 5.987671 5.140838 6.077419 3.061626 1.348120 7 N 7.641814 5.253900 5.409526 4.441329 2.188839 8 N 2.555507 5.214032 7.458494 2.799408 4.384331 9 N 9.343823 12.639389 13.278576 9.056738 10.180375 10 C 7.260450 5.786904 5.977045 4.017463 2.082112 11 C 6.584018 3.949919 5.078414 3.767093 1.345142 12 C 4.072477 2.987841 5.803187 2.416292 1.449838 13 C 4.022178 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882755 2.440626 3.840142 15 C 3.723281 3.831184 5.624491 2.928153 5.027475 16 C 1.734116 4.173757 7.184886 2.957816 4.272179 17 C 1.716956 6.252914 9.556497 5.014804 5.939495 18 C 2.539532 6.282320 8.831964 4.117875 5.355617 19 C 8.188708 11.525862 12.374915 8.027701 9.185490 20 C 3.984514 7.575329 9.555450 4.800536 6.068507 21 C 4.696658 8.645509 10.901202 6.118673 7.058909 22 C 6.071681 9.877509 11.715515 7.007303 7.969683 23 C 6.755360 10.156794 11.317382 6.807668 8.011313 24 C 6.293536 9.271116 10.029970 5.656555 7.155873 25 C 4.977569 7.949333 9.075852 4.519055 6.132202 26 C 5.240836 2.369252 3.620467 2.355763 2.961730 27 C 6.417436 3.621003 2.346359 2.650586 3.586584 28 C 7.575755 4.072216 1.343909 4.036258 4.584270 29 C 7.801878 3.615422 2.349614 4.946991 5.053840 30 C 6.868980 2.344340 3.607707 4.795093 4.629247 31 C 5.549117 1.353472 4.062838 3.679113 3.618503 32 H 8.065823 6.861016 6.599471 4.739277 3.123412 33 H 6.731872 3.330237 4.887707 4.255366 2.134242 34 H 4.165476 4.768259 5.749172 0.974504 3.209110 35 H 2.834441 2.249372 6.202211 3.358453 4.122658 36 H 2.452820 7.156061 10.634408 6.078515 6.864857 37 H 4.417723 8.637060 11.407170 6.614209 7.305310 38 H 6.771090 10.732156 12.757575 8.027794 8.818470 39 H 7.120635 9.729081 9.893811 5.846368 7.485955 40 H 4.918539 7.346112 8.078380 3.670553 5.633458 41 H 6.582489 4.511687 2.585895 2.263280 3.717636 42 H 8.834336 4.505982 2.589182 5.989969 6.016198 43 H 7.291888 2.556638 4.508652 5.761188 5.359200 44 H 4.094728 2.295677 6.138703 3.359560 2.079119 45 H 3.531322 3.836658 6.740428 2.705847 2.048157 46 H 4.207405 4.672449 5.544570 2.582474 5.136189 47 H 3.481073 4.401204 6.593678 3.918617 5.940823 48 H 4.619245 3.528190 4.881579 3.307368 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441956 0.000000 9 N 9.224532 11.339858 7.628576 0.000000 10 C 1.319566 1.359512 5.768345 10.033110 0.000000 11 C 2.201648 1.320678 5.661086 11.375034 2.088874 12 C 2.435536 3.602604 3.348203 10.005478 3.474997 13 C 3.281327 4.363595 2.969772 10.016369 4.256147 14 C 4.615370 5.856765 2.477443 10.048891 5.712127 15 C 5.708741 6.853081 3.164456 10.350809 6.722559 16 C 4.747943 6.427266 1.301709 8.885663 6.007070 17 C 6.097800 8.074008 2.308075 7.753214 7.414896 18 C 5.302776 7.402027 1.381215 6.860040 6.610630 19 C 8.298166 10.464977 6.488034 1.157928 9.188559 20 C 5.691607 7.916918 2.466481 5.385886 6.925917 21 C 6.609066 8.853591 3.731780 4.830893 7.807826 22 C 7.330636 9.584877 4.877067 3.508256 8.428312 23 C 7.241303 9.463698 5.082467 2.596092 8.246577 24 C 6.413800 8.592449 4.250737 3.508548 7.414126 25 C 5.583025 7.776537 2.869319 4.832098 6.709151 26 C 3.968015 4.256247 4.434172 11.372010 4.565703 27 C 4.310780 4.309650 5.216599 11.584932 4.639540 28 C 5.374690 4.839093 6.565064 12.913624 5.453156 29 C 6.067115 5.297844 7.223614 13.977389 6.132095 30 C 5.829032 5.250577 6.683868 13.809287 6.075711 31 C 4.846774 4.747572 5.348162 12.568911 5.340420 32 H 2.099629 2.152039 6.401097 9.770134 1.080738 33 H 3.229956 2.150800 6.133845 12.303157 3.150019 34 H 3.214924 4.976157 1.978419 8.181288 4.337807 35 H 5.108556 6.101353 3.321217 10.943631 6.142850 36 H 6.974150 8.972925 3.350902 7.706310 8.280265 37 H 6.979391 9.173251 4.068967 5.637105 8.202779 38 H 8.164861 10.402384 5.836393 3.487609 9.234835 39 H 6.665369 8.738810 4.893291 3.488196 7.544900 40 H 5.159910 7.246330 2.520735 5.647888 6.256511 41 H 4.110382 4.391745 4.985090 10.808739 4.448981 42 H 7.003617 6.004544 8.298706 14.987670 6.939921 43 H 6.625814 5.928419 7.431463 14.701727 6.849035 44 H 3.264254 3.971082 4.035023 10.905887 4.128828 45 H 2.521542 4.196622 2.733654 9.136797 3.756207 46 H 5.583367 6.871564 2.968412 9.613068 6.584720 47 H 6.623828 7.853602 3.464570 10.531421 7.699819 48 H 6.029624 6.830794 4.169455 11.308853 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550137 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518793 1.506664 2.483360 17 C 7.216297 4.762569 4.810621 3.914174 4.677917 18 C 6.680959 4.355705 4.268601 3.669743 4.344296 19 C 10.414824 8.933269 8.936877 8.922527 9.254908 20 C 7.408289 5.334106 5.287141 4.936554 5.475472 21 C 8.397405 6.367041 6.524175 6.143348 6.765253 22 C 9.284333 7.446922 7.594036 7.342822 7.879598 23 C 9.285502 7.636690 7.628362 7.536951 7.918400 24 C 8.402851 6.804495 6.607799 6.599984 6.859455 25 C 7.418385 5.607362 5.350817 5.237074 5.548806 26 C 3.205119 2.506572 1.523981 2.531170 3.006482 27 C 3.592949 3.568789 2.536968 3.623755 3.675405 28 C 4.221246 4.698805 3.806976 4.768883 4.683789 29 C 4.521297 5.054432 4.348115 5.121326 5.137410 30 C 4.214081 4.367921 3.843129 4.414490 4.679857 31 C 3.558423 3.090519 2.553829 3.112257 3.643510 32 H 3.132475 4.460901 5.181549 6.618765 7.568359 33 H 1.081515 2.856847 3.537783 4.810474 5.840038 34 H 4.349060 2.645335 1.931024 2.509583 3.071825 35 H 4.876846 2.762382 2.165312 1.092980 2.159899 36 H 8.138790 5.719131 5.868577 4.950109 5.679093 37 H 8.632756 6.514258 6.807175 6.304174 7.042530 38 H 10.123221 8.306609 8.554130 8.274254 8.860677 39 H 8.657812 7.269002 6.956981 7.080244 7.202135 40 H 6.865071 5.126926 4.638917 4.612761 4.771657 41 H 3.906434 3.820736 2.739675 3.875071 3.819045 42 H 5.344937 6.099453 5.431050 6.173115 6.106489 43 H 4.867160 5.044433 4.688196 5.085136 5.397050 44 H 2.736019 1.091208 2.188964 2.810532 4.234355 45 H 3.312021 1.091441 2.178587 2.765483 4.189009 46 H 6.001445 4.198231 2.769883 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239789 2.812119 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155711 3.758881 2.487239 3.722135 1.400448 26 C 3.861020 6.236324 5.758792 10.319568 6.777483 27 C 4.886737 7.252576 6.585415 10.596391 7.417763 28 C 6.136787 8.537790 7.935463 11.943671 8.799119 29 C 6.574813 8.974338 8.560615 12.967918 9.573781 30 C 5.854497 8.179357 7.946962 12.750287 9.092482 31 C 4.506596 6.813992 6.585667 11.490529 7.752106 32 H 6.802849 8.040667 7.145087 9.018871 7.253723 33 H 5.688108 7.593659 7.199294 11.311515 8.078149 34 H 2.489308 4.244967 3.229120 7.127216 3.829819 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734893 2.724664 4.588568 2.160819 38 H 6.861871 5.068419 4.649415 2.673559 3.405615 39 H 6.185301 5.879616 4.636446 2.673580 3.405811 40 H 3.776289 4.027405 2.685774 4.597580 2.150696 41 H 4.924929 7.180516 6.337260 9.863886 6.984228 42 H 7.639951 10.041082 9.638726 13.993001 10.647194 43 H 6.488302 8.720045 8.631038 13.624667 9.850633 44 H 3.342956 5.069704 4.941450 9.816843 6.063083 45 H 2.571675 3.923357 3.505835 8.053062 4.429512 46 H 2.756887 4.791188 4.174102 8.553890 5.068604 47 H 2.695077 4.494730 4.395842 9.426922 5.581221 48 H 3.437677 5.711745 5.399168 10.229306 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086632 9.048503 7.955366 6.740410 27 C 8.739097 9.657155 9.422633 8.215966 7.123593 28 C 10.121005 11.043043 10.790857 9.565846 8.493949 29 C 10.854805 11.875917 11.752464 10.585756 9.433724 30 C 10.305456 11.423955 11.461797 10.391239 9.153566 31 C 8.942499 10.082148 10.175659 9.154058 7.887087 32 H 8.053755 8.509275 8.218744 7.431135 6.914221 33 H 9.089964 10.064595 10.129370 9.234852 8.168244 34 H 5.155057 6.041610 5.872898 4.756716 3.573801 35 H 6.798203 8.069747 8.394605 7.545756 6.169691 36 H 2.924850 4.245392 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145324 1.083807 41 H 8.326806 9.130199 8.762006 7.500263 6.509145 42 H 11.934105 12.945618 12.796046 11.609966 10.478161 43 H 11.013433 12.183987 12.307532 11.286104 10.016413 44 H 7.009670 8.170444 8.489828 7.732951 6.498096 45 H 5.364825 6.456156 6.741672 6.029221 4.846730 46 H 6.425398 7.411068 7.280362 6.125290 4.893894 47 H 6.780577 7.934239 8.075931 7.110761 5.798506 48 H 7.825679 8.926524 8.915934 7.805365 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533403 5.463435 6.245004 7.015330 7.070314 33 H 3.044879 3.539226 3.907252 3.884206 3.429550 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022198 4.969738 5.021725 4.065983 36 H 7.287378 8.326565 9.605335 10.008504 9.167049 37 H 8.326584 9.166235 10.530203 11.147913 10.474845 38 H 10.060564 10.676099 12.062220 12.863701 12.365126 39 H 8.191975 8.270346 9.572095 10.686432 10.632198 40 H 5.930929 6.198305 7.549130 8.540845 8.353766 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990517 4.917610 4.969254 4.035047 45 H 3.457249 4.471186 5.688343 6.113788 5.417554 46 H 3.347456 3.694218 4.800323 5.516624 5.289994 47 H 4.007619 4.731010 5.656733 5.990203 5.435518 48 H 2.667860 3.178202 3.938755 4.281076 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376315 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434404 4.966565 4.925388 0.000000 35 H 2.796665 7.125224 4.720286 3.515151 0.000000 36 H 7.805777 8.861839 8.518092 5.285654 5.201922 37 H 9.093322 8.518723 9.255021 5.684083 6.805460 38 H 11.009711 9.277814 10.904882 7.065651 8.938844 39 H 9.467681 7.466514 9.520781 5.037295 8.088515 40 H 7.143576 6.520116 7.581344 2.783051 5.628323 41 H 3.371842 5.124876 4.128244 3.185748 4.516330 42 H 3.388286 7.773725 4.646220 6.937073 6.028485 43 H 2.134549 7.863574 3.942380 6.556769 4.534120 44 H 2.799708 5.165081 2.694311 3.631149 2.580013 45 H 4.099138 4.604478 3.798626 2.526101 3.094587 46 H 4.288492 7.319815 6.177233 2.624044 3.062932 47 H 4.442078 8.545880 6.759353 3.893946 2.514807 48 H 3.111717 7.776598 5.647136 3.725489 2.483793 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257289 8.866622 10.172124 7.449920 5.536334 42 H 11.070715 12.230998 13.937744 11.671636 9.565956 43 H 9.655848 11.097118 13.091941 11.581318 9.260918 44 H 5.955734 7.009141 8.973047 8.261361 6.070405 45 H 4.829087 5.474647 7.277604 6.600978 4.538283 46 H 5.804382 6.861024 8.438280 6.353428 4.009277 47 H 5.388498 6.968867 8.867523 7.527534 5.133051 48 H 6.710699 8.105459 9.918229 8.070878 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484838 5.966566 4.506736 0.000000 45 H 4.552395 7.169209 6.066719 1.778069 0.000000 46 H 3.522704 6.479633 6.126790 4.755429 4.377639 47 H 4.895988 6.910688 6.020169 4.915373 4.848563 48 H 3.518288 5.183626 4.622044 4.442280 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924053985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000011 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000014 -0.000013 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2798. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2771 373. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 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 0.000000184 -0.000003042 -0.000001275 2 9 -0.000000969 -0.000001325 -0.000000221 3 9 0.000001090 0.000002899 0.000000855 4 8 0.000000450 0.000000724 0.000000344 5 7 -0.000001991 0.000000748 0.000000630 6 7 -0.000001922 0.000001315 0.000001244 7 7 -0.000002922 0.000001816 0.000001503 8 7 0.000000538 -0.000000956 -0.000000618 9 7 0.000001218 0.000001241 0.000000080 10 6 -0.000002687 0.000002495 0.000001892 11 6 -0.000002630 0.000001431 0.000001369 12 6 -0.000001486 -0.000000526 0.000000239 13 6 -0.000000142 0.000000217 -0.000000096 14 6 0.000000607 -0.000001209 -0.000000558 15 6 0.000001864 -0.000000811 -0.000000824 16 6 0.000000384 -0.000001485 -0.000000790 17 6 0.000000131 -0.000002547 -0.000001075 18 6 0.000000421 -0.000001542 -0.000000640 19 6 0.000001185 0.000000798 0.000000063 20 6 0.000000696 -0.000000924 -0.000000582 21 6 0.000000218 -0.000001467 -0.000000705 22 6 0.000000524 -0.000000942 -0.000000554 23 6 0.000000912 0.000000200 -0.000000183 24 6 0.000001323 0.000000728 0.000000070 25 6 0.000001129 0.000000235 -0.000000242 26 6 -0.000000116 0.000000399 0.000000101 27 6 0.000000558 0.000001495 0.000000469 28 6 0.000000393 0.000001864 0.000000741 29 6 0.000000124 0.000001187 0.000000373 30 6 -0.000000412 0.000000055 0.000000189 31 6 -0.000000423 -0.000000290 0.000000095 32 1 -0.000002814 0.000002953 0.000002000 33 1 -0.000002534 0.000000785 0.000001040 34 1 0.000000552 0.000000615 0.000000091 35 1 0.000000119 -0.000001705 -0.000000741 36 1 0.000000059 -0.000003282 -0.000001365 37 1 -0.000000303 -0.000002252 -0.000000869 38 1 0.000000062 -0.000001290 -0.000000566 39 1 0.000001813 0.000001562 0.000000138 40 1 0.000001509 0.000000577 -0.000000229 41 1 0.000000853 0.000002066 0.000000579 42 1 0.000000107 0.000001495 0.000000603 43 1 -0.000000827 -0.000000471 0.000000024 44 1 -0.000001836 -0.000000815 0.000000021 45 1 -0.000001459 -0.000000563 0.000000213 46 1 0.000002229 -0.000000195 -0.000000721 47 1 0.000002246 -0.000001638 -0.000001329 48 1 0.000001974 -0.000000622 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000065 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 58 63 DE= 4.00D-11 DEPred=-3.91D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00131 0.00165 0.00224 0.00361 0.00538 Eigenvalues --- 0.00716 0.00833 0.00964 0.01366 0.01615 Eigenvalues --- 0.01752 0.01826 0.01858 0.02026 0.02081 Eigenvalues --- 0.02107 0.02146 0.02156 0.02172 0.02198 Eigenvalues --- 0.02206 0.02209 0.02222 0.02232 0.02234 Eigenvalues --- 0.02243 0.02268 0.02269 0.02283 0.02352 Eigenvalues --- 0.02485 0.02528 0.03254 0.04067 0.04471 Eigenvalues --- 0.04591 0.04883 0.05148 0.05278 0.05543 Eigenvalues --- 0.05623 0.05683 0.05951 0.06752 0.06974 Eigenvalues --- 0.07807 0.08533 0.08569 0.09420 0.12673 Eigenvalues --- 0.14818 0.15334 0.15814 0.15925 0.15945 Eigenvalues --- 0.15970 0.15995 0.15997 0.16002 0.16007 Eigenvalues --- 0.16010 0.16034 0.16284 0.17324 0.17956 Eigenvalues --- 0.18444 0.19595 0.21602 0.21928 0.22042 Eigenvalues --- 0.22295 0.22978 0.23109 0.23479 0.23914 Eigenvalues --- 0.24527 0.24661 0.24849 0.24920 0.25167 Eigenvalues --- 0.25189 0.25274 0.25578 0.25978 0.27706 Eigenvalues --- 0.28944 0.29455 0.30282 0.30609 0.30984 Eigenvalues --- 0.33263 0.33496 0.34466 0.34561 0.34618 Eigenvalues --- 0.34671 0.34683 0.34928 0.35331 0.35370 Eigenvalues --- 0.35491 0.35501 0.35538 0.35570 0.35624 Eigenvalues --- 0.35817 0.35869 0.35995 0.36133 0.38005 Eigenvalues --- 0.38672 0.39107 0.39621 0.42019 0.42528 Eigenvalues --- 0.42926 0.43805 0.45578 0.45831 0.46085 Eigenvalues --- 0.46424 0.46957 0.47338 0.47545 0.47972 Eigenvalues --- 0.48543 0.48959 0.49834 0.50849 0.52165 Eigenvalues --- 0.53354 0.53603 0.54257 0.56293 0.60426 Eigenvalues --- 0.65167 0.67916 1.30328 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-8.24657166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30838970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.331400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947586 6.664994 2 9 0 -2.011442 10.803149 2.889702 3 9 0 2.350522 9.529326 -0.057323 4 8 0 1.107024 8.410697 4.442320 5 7 0 1.134135 11.170781 5.057466 6 7 0 2.182737 10.901550 5.860819 7 7 0 2.701602 12.555784 4.412622 8 7 0 -0.483076 7.355950 6.490683 9 7 0 3.712695 4.224848 12.039276 10 6 0 3.095443 11.756219 5.439198 11 6 0 1.462079 12.153103 4.199035 12 6 0 -0.086763 10.392984 5.137931 13 6 0 -0.044987 9.172830 4.182736 14 6 0 -1.330249 8.307989 4.366150 15 6 0 -1.303593 7.079401 3.447004 16 6 0 -1.463261 7.860883 5.798784 17 6 0 -2.194684 7.256027 8.035877 18 6 0 -0.875998 7.013169 7.769694 19 6 0 2.938078 4.698166 11.320431 20 6 0 0.107473 6.424425 8.696820 21 6 0 -0.142999 6.371944 10.074298 22 6 0 0.779595 5.803715 10.938383 23 6 0 1.975763 5.285675 10.427629 24 6 0 2.242405 5.340197 9.055293 25 6 0 1.310176 5.907516 8.199262 26 6 0 0.061123 9.664448 2.744136 27 6 0 1.175342 9.353113 1.965867 28 6 0 1.265911 9.842394 0.671854 29 6 0 0.286733 10.640910 0.103423 30 6 0 -0.829763 10.957548 0.870858 31 6 0 -0.920166 10.467477 2.162840 32 1 0 4.075886 11.809037 5.890791 33 1 0 0.774365 12.537229 3.457975 34 1 0 0.973658 7.975174 5.303824 35 1 0 -2.195495 8.928287 4.118791 36 1 0 -2.751193 7.051561 8.938445 37 1 0 -1.057097 6.792475 10.479361 38 1 0 0.584381 5.766219 12.004015 39 1 0 3.171394 4.937450 8.667821 40 1 0 1.505819 5.947233 7.134000 41 1 0 1.965638 8.736295 2.373687 42 1 0 0.400108 11.002507 -0.911425 43 1 0 -1.629024 11.578358 0.483624 44 1 0 -0.935047 11.038187 4.903705 45 1 0 -0.171295 10.052981 6.171612 46 1 0 -0.415677 6.478948 3.655602 47 1 0 -2.191471 6.465237 3.611240 48 1 0 -1.283131 7.386028 2.398830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828311 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660486 4.226024 4.800459 0.000000 5 N 5.455266 3.837838 5.507726 2.827933 0.000000 6 N 5.987618 5.140851 6.077463 3.061641 1.348120 7 N 7.641779 5.253932 5.409539 4.441318 2.188838 8 N 2.555506 5.214034 7.458501 2.799412 4.384338 9 N 9.343824 12.639402 13.278581 9.056743 10.180404 10 C 7.260400 5.786929 5.977099 4.017473 2.082111 11 C 6.583992 3.949946 5.078398 3.767075 1.345142 12 C 4.072448 2.987834 5.803183 2.416292 1.449839 13 C 4.022167 2.863009 4.882997 1.405475 2.479373 14 C 2.842633 2.978211 5.882759 2.440625 3.840141 15 C 3.723297 3.831179 5.624500 2.928153 5.027474 16 C 1.734116 4.173749 7.184890 2.957813 4.272171 17 C 1.716956 6.252900 9.556499 5.014797 5.939466 18 C 2.539531 6.282316 8.831970 4.117874 5.355609 19 C 8.188710 11.525873 12.374920 8.027706 9.185516 20 C 3.984514 7.575330 9.555454 4.800537 6.068511 21 C 4.696659 8.645523 10.901214 6.118680 7.058931 22 C 6.071682 9.877524 11.715526 7.007311 7.969710 23 C 6.755361 10.156803 11.317386 6.807671 8.011333 24 C 6.293537 9.271114 10.029968 5.656552 7.155878 25 C 4.977569 7.949326 9.075849 4.519049 6.132197 26 C 5.240827 2.369251 3.620467 2.355765 2.961737 27 C 6.417433 3.621003 2.346359 2.650591 3.586586 28 C 7.575751 4.072216 1.343909 4.036262 4.584274 29 C 7.801871 3.615422 2.349614 4.946994 5.053850 30 C 6.868968 2.344341 3.607707 4.795094 4.629260 31 C 5.549103 1.353472 4.062838 3.679113 3.618514 32 H 8.065767 6.861042 6.599548 4.739296 3.123412 33 H 6.731860 3.330268 4.887645 4.255333 2.134242 34 H 4.165464 4.768254 5.749178 0.974504 3.209104 35 H 2.834438 2.249365 6.202213 3.358452 4.122660 36 H 2.452818 7.156041 10.634410 6.078506 6.864819 37 H 4.417724 8.637083 11.407189 6.614222 7.305341 38 H 6.771090 10.732178 12.757590 8.027805 8.818506 39 H 7.120635 9.729073 9.893801 5.846360 7.485954 40 H 4.918539 7.346094 8.078369 3.670536 5.633436 41 H 6.582491 4.511687 2.585894 2.263288 3.717633 42 H 8.834329 4.505983 2.589182 5.989974 6.016209 43 H 7.291873 2.556639 4.508652 5.761189 5.359216 44 H 4.094714 2.295664 6.138683 3.359559 2.079119 45 H 3.531278 3.836642 6.740431 2.705854 2.048156 46 H 4.207417 4.672449 5.544590 2.582479 5.136189 47 H 3.481103 4.401193 6.593686 3.918620 5.940822 48 H 4.619261 3.528188 4.881583 3.307362 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480466 6.441956 0.000000 9 N 9.224558 11.339870 7.628576 0.000000 10 C 1.319566 1.359512 5.768344 10.033124 0.000000 11 C 2.201648 1.320678 5.661091 11.375055 2.088875 12 C 2.435536 3.602604 3.348221 10.005516 3.474998 13 C 3.281340 4.363597 2.969780 10.016382 4.256160 14 C 4.615372 5.856769 2.477443 10.048889 5.712134 15 C 5.708750 6.853085 3.164445 10.350785 6.722573 16 C 4.747927 6.427257 1.301709 8.885663 6.007057 17 C 6.097748 8.073971 2.308074 7.753217 7.414844 18 C 5.302752 7.402009 1.381215 6.860041 6.610604 19 C 8.298186 10.464985 6.488033 1.157928 9.188568 20 C 5.691597 7.916907 2.466480 5.385887 6.925900 21 C 6.609069 8.853599 3.731784 4.830893 7.807821 22 C 7.330647 9.584889 4.877069 3.508256 8.428315 23 C 7.241315 9.463701 5.082466 2.596092 8.246579 24 C 6.413803 8.592435 4.250732 3.508548 7.414118 25 C 5.583016 7.776515 2.869312 4.832098 6.709133 26 C 3.968044 4.256265 4.434178 11.372020 4.565738 27 C 4.310818 4.309661 5.216605 11.584940 4.639584 28 C 5.374731 4.839115 6.565070 12.913631 5.453208 29 C 6.067155 5.297880 7.223619 13.977398 6.132150 30 C 5.829065 5.250618 6.683871 13.809298 6.075759 31 C 4.846800 4.747604 5.348166 12.568922 5.340458 32 H 2.099629 2.152039 6.401093 9.770143 1.080738 33 H 3.229956 2.150800 6.133851 12.303178 3.150020 34 H 3.214933 4.976145 1.978420 8.181294 4.337811 35 H 5.108556 6.101363 3.321219 10.943634 6.142858 36 H 6.974085 8.972877 3.350902 7.706316 8.280199 37 H 6.979396 9.173270 4.068975 5.637105 8.202780 38 H 8.164878 10.402407 5.836397 3.487609 9.234844 39 H 6.665373 8.738789 4.893283 3.488196 7.544891 40 H 5.159891 7.246292 2.520722 5.647889 6.256483 41 H 4.110420 4.391742 4.985099 10.808745 4.449018 42 H 7.003659 6.004583 8.298710 14.987679 6.939980 43 H 6.625844 5.928466 7.431466 14.701740 6.849082 44 H 3.264248 3.971081 4.035053 10.905937 4.128823 45 H 2.521533 4.196619 2.733677 9.136848 3.756199 46 H 5.583382 6.871568 2.968394 9.613033 6.584738 47 H 6.623834 7.853607 3.464560 10.531396 7.699830 48 H 6.029636 6.830801 4.169443 11.308825 6.893063 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339692 1.550136 0.000000 14 C 4.754989 2.547373 1.559964 0.000000 15 C 5.827258 3.914044 2.551045 1.534590 0.000000 16 C 5.435068 2.956858 2.518792 1.506664 2.483360 17 C 7.216274 4.762554 4.810615 3.914175 4.677926 18 C 6.680953 4.355712 4.268604 3.669743 4.344292 19 C 10.414842 8.933305 8.936890 8.922526 9.254886 20 C 7.408291 5.334124 5.287147 4.936553 5.475460 21 C 8.397427 6.367075 6.524191 6.143353 6.765242 22 C 9.284359 7.446960 7.594053 7.342825 7.879582 23 C 9.285516 7.636722 7.628374 7.536950 7.918380 24 C 8.402846 6.804514 6.607802 6.599977 6.859434 25 C 7.418372 5.607372 5.350815 5.237066 5.548789 26 C 3.205122 2.506569 1.523981 2.531171 3.006483 27 C 3.592938 3.568785 2.536969 3.623758 3.675411 28 C 4.221239 4.698800 3.806976 4.768886 4.683796 29 C 4.521305 5.054427 4.348114 5.121327 5.137414 30 C 4.214101 4.367916 3.843127 4.414489 4.679857 31 C 3.558442 3.090513 2.553826 3.112255 3.643508 32 H 3.132476 4.460903 5.181567 6.618773 7.568378 33 H 1.081515 2.856847 3.537767 4.810473 5.840026 34 H 4.349046 2.645340 1.931025 2.509579 3.071817 35 H 4.876856 2.762378 2.165311 1.092980 2.159899 36 H 8.138759 5.719109 5.868569 4.950108 5.679106 37 H 8.632791 6.514299 6.807198 6.304185 7.042523 38 H 10.123257 8.306654 8.554151 8.274260 8.860661 39 H 8.657797 7.269014 6.956978 7.080233 7.202110 40 H 6.865038 5.126921 4.638904 4.612748 4.771639 41 H 3.906411 3.820735 2.739678 3.875077 3.819055 42 H 5.344946 6.099448 5.431049 6.173115 6.106493 43 H 4.867189 5.044427 4.688194 5.085134 5.397049 44 H 2.736021 1.091208 2.188963 2.810539 4.234358 45 H 3.312020 1.091441 2.178588 2.765477 4.189005 46 H 6.001443 4.198233 2.769888 2.164881 1.091994 47 H 6.785701 4.710390 3.502150 2.169638 1.092015 48 H 5.788084 4.239783 2.812113 2.173150 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224407 1.367028 0.000000 19 C 7.737129 6.608797 5.702118 0.000000 20 C 3.595724 2.535416 1.474244 4.227959 0.000000 21 C 4.715936 3.024264 2.501930 3.721212 1.401048 22 C 5.973092 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195709 4.263964 1.438164 2.789795 24 C 5.539916 4.939370 3.765108 2.454999 2.421155 25 C 4.155706 3.758885 2.487238 3.722136 1.400448 26 C 3.861019 6.236319 5.758794 10.319577 6.777488 27 C 4.886740 7.252575 6.585419 10.596398 7.417768 28 C 6.136789 8.537789 7.935467 11.943677 8.799123 29 C 6.574813 8.974334 8.560617 12.967927 9.573784 30 C 5.854494 8.179349 7.946962 12.750297 9.092485 31 C 4.506592 6.813983 6.585667 11.490539 7.752109 32 H 6.802833 8.040605 7.145053 9.018874 7.253699 33 H 5.688107 7.593650 7.199296 11.311534 8.078156 34 H 2.489301 4.244958 3.229117 7.127222 3.829819 35 H 2.120824 4.259109 4.328723 9.803628 5.703624 36 H 3.488731 1.079879 2.209934 6.601526 2.936606 37 H 4.818119 2.734886 2.724665 4.588568 2.160819 38 H 6.861876 5.068417 4.649415 2.673558 3.405615 39 H 6.185294 5.879621 4.636445 2.673581 3.405811 40 H 3.776280 4.027412 2.685774 4.597580 2.150696 41 H 4.924935 7.180519 6.337267 9.863892 6.984234 42 H 7.639950 10.041078 9.638728 13.993009 10.647198 43 H 6.488299 8.720036 8.631038 13.624678 9.850636 44 H 3.342968 5.069706 4.941473 9.816891 6.063115 45 H 2.571667 3.923332 3.505842 8.053111 4.429538 46 H 2.756883 4.791192 4.174092 8.553857 5.068583 47 H 2.695082 4.494749 4.395844 9.426901 5.581213 48 H 3.437677 5.711753 5.399163 10.229281 6.520977 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791599 2.429134 1.399063 0.000000 25 C 2.417265 2.791966 2.407345 1.386972 0.000000 26 C 8.038253 9.086646 9.048511 7.955365 6.740406 27 C 8.739109 9.657167 9.422639 8.215964 7.123590 28 C 10.121018 11.043055 10.790863 9.565843 8.493945 29 C 10.854819 11.875931 11.752471 10.585754 9.433720 30 C 10.305470 11.423970 11.461805 10.391237 9.153560 31 C 8.942513 10.082163 10.175667 9.154057 7.887082 32 H 8.053738 8.509266 8.218738 7.431124 6.914199 33 H 9.089996 10.064628 10.129386 9.234845 8.168231 34 H 5.155064 6.041618 5.872903 4.756715 3.573795 35 H 6.798212 8.069755 8.394608 7.545753 6.169686 36 H 2.924845 4.245391 5.261192 5.280004 4.283684 37 H 1.084665 2.135833 3.386939 3.876054 3.403819 38 H 2.149370 1.084013 2.156817 3.409619 3.875937 39 H 3.875712 3.409775 2.155856 1.084140 2.150513 40 H 3.397695 3.875736 3.392123 2.145325 1.083807 41 H 8.326818 9.130210 8.762012 7.500262 6.509143 42 H 11.934118 12.945632 12.796053 11.609964 10.478157 43 H 11.013448 12.184003 12.307541 11.286102 10.016407 44 H 7.009722 8.170498 8.489873 7.732980 6.498116 45 H 5.364867 6.456203 6.741716 6.029253 4.846752 46 H 6.425376 7.411040 7.280332 6.125260 4.893868 47 H 6.780565 7.934222 8.075912 7.110744 5.798494 48 H 7.825668 8.926507 8.915911 7.805339 6.523515 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393300 1.384760 32 H 5.533446 5.463493 6.245074 7.015400 7.070371 33 H 3.044855 3.539175 3.907201 3.884176 3.429546 34 H 3.199745 3.616815 5.002707 5.884062 5.638978 35 H 2.742979 4.022200 4.969738 5.021724 4.065980 36 H 7.287370 8.326563 9.605332 10.008498 9.167038 37 H 8.326605 9.166255 10.530222 11.147934 10.474867 38 H 10.060583 10.676115 12.062237 12.863720 12.365147 39 H 8.191968 8.270338 9.572086 10.686423 10.632190 40 H 5.930914 6.198292 7.549117 8.540831 8.353750 41 H 2.150786 1.082289 2.146930 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746498 3.990502 4.917591 4.969233 4.035026 45 H 3.457248 4.471189 5.688343 6.113785 5.417546 46 H 3.347465 3.694234 4.800340 5.516637 5.290002 47 H 4.007618 4.731015 5.656737 5.990202 5.435512 48 H 2.667856 3.178202 3.938756 4.281078 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376357 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434403 4.966574 4.925365 0.000000 35 H 2.796661 7.125231 4.720297 3.515147 0.000000 36 H 7.805765 8.861759 8.518078 5.285645 5.201919 37 H 9.093345 8.518708 9.255070 5.684094 6.805476 38 H 11.009732 9.277810 10.904928 7.065661 8.938855 39 H 9.467673 7.466506 9.520761 5.037289 8.088507 40 H 7.143559 6.520089 7.581308 2.783035 5.628311 41 H 3.371842 5.124931 4.128185 3.185755 4.516334 42 H 3.388286 7.773801 4.646191 6.937076 6.028483 43 H 2.134549 7.863629 3.942394 6.556769 4.534116 44 H 2.799691 5.165075 2.694318 3.631157 2.580019 45 H 4.099129 4.604469 3.798629 2.526114 3.094575 46 H 4.288498 7.319840 6.177218 2.624039 3.062932 47 H 4.442072 8.545895 6.759345 3.893943 2.514803 48 H 3.111715 7.776623 5.647118 3.725477 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304672 0.000000 38 H 4.709127 2.464187 0.000000 39 H 6.294422 4.960134 4.302287 0.000000 40 H 4.753706 4.298188 4.959724 2.479195 0.000000 41 H 8.257292 8.866641 10.172140 7.449912 5.536323 42 H 11.070709 12.231019 13.937763 11.671627 9.565942 43 H 9.655835 11.097141 13.091964 11.581310 9.260902 44 H 5.955728 7.009202 8.973110 8.261381 6.070408 45 H 4.829054 5.474692 7.277657 6.601006 4.538289 46 H 5.804390 6.861006 8.438252 6.353396 4.009254 47 H 5.388523 6.968858 8.867505 7.527514 5.133042 48 H 6.710711 8.105454 9.918213 8.070847 5.680687 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528861 0.000000 44 H 4.484827 5.966543 4.506717 0.000000 45 H 4.552403 7.169205 6.066708 1.778071 0.000000 46 H 3.522724 6.479647 6.126796 4.755435 4.377641 47 H 4.895998 6.910686 6.020160 4.915377 4.848558 48 H 3.518289 5.183628 4.622044 4.442277 4.752126 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921644291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000054 0.000009 -0.000005 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2390. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2735 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3025 2460. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000137 -0.000002750 -0.000001230 2 9 -0.000001209 -0.000001217 -0.000000449 3 9 0.000000893 0.000002880 0.000001011 4 8 0.000000605 0.000000994 0.000000072 5 7 -0.000002765 0.000000895 0.000001312 6 7 -0.000002081 0.000001533 0.000001592 7 7 -0.000003136 0.000003003 0.000002376 8 7 0.000000838 -0.000000725 -0.000000594 9 7 0.000001350 0.000001248 0.000000226 10 6 -0.000002437 0.000001717 0.000000585 11 6 -0.000001947 0.000000422 0.000000709 12 6 -0.000000815 0.000000029 0.000000274 13 6 -0.000000384 -0.000000382 0.000000544 14 6 0.000000615 -0.000000783 -0.000000611 15 6 0.000001526 -0.000001090 -0.000000960 16 6 0.000000271 -0.000001679 -0.000000468 17 6 0.000000035 -0.000002765 -0.000001231 18 6 0.000000471 -0.000001344 -0.000001137 19 6 0.000001041 0.000000771 -0.000000162 20 6 0.000000375 -0.000000901 -0.000000266 21 6 0.000000120 -0.000001370 -0.000000412 22 6 0.000000095 -0.000000773 -0.000000391 23 6 0.000001087 0.000000160 0.000000061 24 6 0.000001269 0.000000856 -0.000000646 25 6 0.000001847 -0.000000204 -0.000000410 26 6 0.000000333 0.000000290 0.000000136 27 6 0.000000489 0.000001325 0.000000598 28 6 0.000000685 0.000001941 0.000000259 29 6 0.000000012 0.000001169 0.000000611 30 6 -0.000000431 0.000000126 0.000000187 31 6 -0.000000569 -0.000000032 -0.000000400 32 1 -0.000002841 0.000002890 0.000002036 33 1 -0.000002595 0.000001015 0.000001124 34 1 0.000000559 0.000000557 0.000000046 35 1 0.000000114 -0.000001895 -0.000000655 36 1 0.000000067 -0.000003397 -0.000001320 37 1 -0.000000248 -0.000002240 -0.000000837 38 1 -0.000000005 -0.000001258 -0.000000475 39 1 0.000001914 0.000001548 0.000000114 40 1 0.000001535 0.000000573 -0.000000142 41 1 0.000000876 0.000001954 0.000000699 42 1 0.000000168 0.000001480 0.000000604 43 1 -0.000000840 -0.000000461 0.000000104 44 1 -0.000001896 -0.000001077 0.000000370 45 1 -0.000001603 -0.000000572 0.000000122 46 1 0.000002346 -0.000000205 -0.000000715 47 1 0.000002423 -0.000001573 -0.000001342 48 1 0.000001978 -0.000000683 -0.000000918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000900 RMS 0.000000163 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 58 64 DE= -3.64D-12 DEPred=-2.33D-11 R= 1.56D-01 Trust test= 1.56D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00136 0.00222 0.00274 0.00374 0.00567 Eigenvalues --- 0.00722 0.00940 0.01048 0.01487 0.01615 Eigenvalues --- 0.01767 0.01800 0.01862 0.02020 0.02090 Eigenvalues --- 0.02123 0.02145 0.02155 0.02181 0.02199 Eigenvalues --- 0.02206 0.02210 0.02216 0.02234 0.02239 Eigenvalues --- 0.02246 0.02266 0.02269 0.02298 0.02392 Eigenvalues --- 0.02492 0.02543 0.03233 0.04108 0.04464 Eigenvalues --- 0.04830 0.05108 0.05127 0.05484 0.05566 Eigenvalues --- 0.05666 0.05939 0.06486 0.06731 0.06957 Eigenvalues --- 0.07841 0.08484 0.08606 0.09429 0.12701 Eigenvalues --- 0.14126 0.15344 0.15801 0.15926 0.15947 Eigenvalues --- 0.15975 0.15996 0.15997 0.16003 0.16008 Eigenvalues --- 0.16011 0.16029 0.16300 0.17190 0.17934 Eigenvalues --- 0.18478 0.19505 0.21134 0.21839 0.22003 Eigenvalues --- 0.22264 0.22965 0.23064 0.23542 0.23987 Eigenvalues --- 0.24514 0.24643 0.24823 0.24940 0.25137 Eigenvalues --- 0.25218 0.25247 0.25617 0.25958 0.27735 Eigenvalues --- 0.28991 0.29558 0.30319 0.30458 0.30905 Eigenvalues --- 0.33299 0.33864 0.34423 0.34568 0.34599 Eigenvalues --- 0.34676 0.34715 0.34923 0.35368 0.35439 Eigenvalues --- 0.35490 0.35501 0.35545 0.35574 0.35611 Eigenvalues --- 0.35826 0.35903 0.36106 0.36281 0.37891 Eigenvalues --- 0.38638 0.38940 0.39666 0.41991 0.42528 Eigenvalues --- 0.42842 0.43845 0.45513 0.45833 0.46030 Eigenvalues --- 0.46610 0.46958 0.47349 0.47553 0.47979 Eigenvalues --- 0.48585 0.49561 0.50051 0.50688 0.52011 Eigenvalues --- 0.53332 0.53565 0.54272 0.56121 0.60429 Eigenvalues --- 0.64877 0.67796 1.30107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.31769719D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36162754D-03 Quartic linear search produced a step of -0.38391. 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 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 -0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 -0.00000 -0.00000 -0.00000 1.91251 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86733 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 -0.00000 0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 -0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 -0.00000 0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 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2.09022 A58 2.09131 -0.00000 -0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 -0.00000 0.00000 -0.00000 2.08661 A61 2.09371 0.00000 -0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 0.00000 2.10286 A63 2.10473 -0.00000 -0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 -0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10658 -0.00000 -0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 -0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 -0.00000 -0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 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D28 0.01258 0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14121 0.00000 0.00000 0.00000 0.00000 3.14122 D30 0.94810 -0.00000 0.00001 -0.00000 0.00000 0.94810 D31 3.07510 -0.00000 0.00001 -0.00000 0.00000 3.07510 D32 -1.09247 0.00000 0.00001 -0.00000 0.00001 -1.09246 D33 3.06871 -0.00000 0.00001 -0.00000 0.00001 3.06872 D34 -1.08747 0.00000 0.00001 -0.00000 0.00001 -1.08746 D35 1.02815 0.00000 0.00001 0.00000 0.00001 1.02816 D36 -1.10932 -0.00000 0.00000 -0.00000 0.00000 -1.10932 D37 1.01768 -0.00000 0.00001 -0.00000 0.00000 1.01768 D38 3.13330 0.00000 0.00001 -0.00000 0.00001 3.13330 D39 -1.00990 0.00000 0.00000 0.00001 0.00001 -1.00989 D40 1.11317 0.00000 0.00000 0.00001 0.00001 1.11317 D41 -3.10525 0.00000 0.00000 0.00000 0.00001 -3.10524 D42 -3.12554 0.00000 0.00000 0.00001 0.00001 -3.12553 D43 -1.00247 0.00000 0.00000 0.00001 0.00001 -1.00247 D44 1.06230 0.00000 0.00000 0.00001 0.00001 1.06230 D45 1.05324 -0.00000 -0.00000 0.00000 0.00000 1.05325 D46 -3.10688 -0.00000 -0.00000 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-3.11092 -0.00000 -0.00000 0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00162 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.049818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963022 7.947632 6.665010 2 9 0 -2.011449 10.803142 2.889689 3 9 0 2.350532 9.529324 -0.057314 4 8 0 1.107029 8.410710 4.442324 5 7 0 1.134120 11.170794 5.057467 6 7 0 2.182731 10.901562 5.860809 7 7 0 2.701582 12.555799 4.412610 8 7 0 -0.483077 7.355941 6.490681 9 7 0 3.712684 4.224813 12.039266 10 6 0 3.095434 11.756229 5.439177 11 6 0 1.462058 12.153114 4.199031 12 6 0 -0.086771 10.392989 5.137935 13 6 0 -0.044988 9.172834 4.182739 14 6 0 -1.330245 8.307985 4.366151 15 6 0 -1.303576 7.079392 3.447012 16 6 0 -1.463259 7.860888 5.798787 17 6 0 -2.194673 7.256066 8.035891 18 6 0 -0.875994 7.013179 7.769698 19 6 0 2.938070 4.698138 11.320424 20 6 0 0.107473 6.424424 8.696821 21 6 0 -0.142999 6.371937 10.074299 22 6 0 0.779592 5.803700 10.938381 23 6 0 1.975758 5.285657 10.427624 24 6 0 2.242401 5.340184 9.055288 25 6 0 1.310174 5.907511 8.199260 26 6 0 0.061123 9.664450 2.744138 27 6 0 1.175345 9.353115 1.965874 28 6 0 1.265918 9.842393 0.671859 29 6 0 0.286739 10.640904 0.103422 30 6 0 -0.829760 10.957540 0.870852 31 6 0 -0.920167 10.467474 2.162835 32 1 0 4.075881 11.809046 5.890762 33 1 0 0.774336 12.537244 3.457980 34 1 0 0.973664 7.975181 5.303826 35 1 0 -2.195495 8.928274 4.118785 36 1 0 -2.751178 7.051619 8.938466 37 1 0 -1.057095 6.792470 10.479364 38 1 0 0.584377 5.766199 12.004013 39 1 0 3.171388 4.937434 8.667815 40 1 0 1.505818 5.947232 7.133998 41 1 0 1.965642 8.736301 2.373699 42 1 0 0.400118 11.002497 -0.911426 43 1 0 -1.629022 11.578346 0.483613 44 1 0 -0.935062 11.038184 4.903714 45 1 0 -0.171298 10.052982 6.171614 46 1 0 -0.415660 6.478943 3.655623 47 1 0 -2.191453 6.465226 3.611242 48 1 0 -1.283103 7.386012 2.398836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828300 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660482 4.226027 4.800452 0.000000 5 N 5.455231 3.837842 5.507727 2.827931 0.000000 6 N 5.987589 5.140854 6.077448 3.061630 1.348120 7 N 7.641744 5.253927 5.409529 4.441311 2.188839 8 N 2.555507 5.214044 7.458496 2.799418 4.384351 9 N 9.343824 12.639417 13.278575 9.056749 10.180430 10 C 7.260370 5.786926 5.977072 4.017458 2.082112 11 C 6.583956 3.949944 5.078399 3.767071 1.345143 12 C 4.072414 2.987845 5.803186 2.416290 1.449838 13 C 4.022153 2.863014 4.882996 1.405475 2.479373 14 C 2.842634 2.978218 5.882757 2.440627 3.840141 15 C 3.723321 3.831189 5.624498 2.928151 5.027474 16 C 1.734116 4.173754 7.184887 2.957816 4.272167 17 C 1.716956 6.252896 9.556493 5.014794 5.939441 18 C 2.539532 6.282321 8.831963 4.117874 5.355607 19 C 8.188710 11.525888 12.374913 8.027712 9.185540 20 C 3.984515 7.575340 9.555448 4.800540 6.068519 21 C 4.696657 8.645536 10.901209 6.118684 7.058942 22 C 6.071680 9.877539 11.715522 7.007316 7.969727 23 C 6.755362 10.156816 11.317380 6.807677 8.011353 24 C 6.293539 9.271125 10.029960 5.656557 7.155898 25 C 4.977572 7.949335 9.075841 4.519053 6.132211 26 C 5.240817 2.369253 3.620467 2.355763 2.961737 27 C 6.417426 3.621004 2.346359 2.650585 3.586587 28 C 7.575746 4.072217 1.343909 4.036257 4.584275 29 C 7.801866 3.615422 2.349614 4.946990 5.053850 30 C 6.868962 2.344340 3.607707 4.795093 4.629260 31 C 5.549094 1.353472 4.062838 3.679113 3.618515 32 H 8.065738 6.861039 6.599512 4.739276 3.123412 33 H 6.731823 3.330265 4.887665 4.255338 2.134242 34 H 4.165463 4.768262 5.749169 0.974504 3.209109 35 H 2.834435 2.249373 6.202211 3.358454 4.122664 36 H 2.452818 7.156034 10.634403 6.078501 6.864787 37 H 4.417721 8.637097 11.407186 6.614226 7.305349 38 H 6.771088 10.732194 12.757586 8.027810 8.818523 39 H 7.120639 9.729083 9.893793 5.846366 7.485976 40 H 4.918545 7.346100 8.078359 3.670540 5.633448 41 H 6.582483 4.511688 2.585895 2.263280 3.717632 42 H 8.834326 4.505982 2.589182 5.989969 6.016209 43 H 7.291867 2.556638 4.508652 5.761188 5.359216 44 H 4.094668 2.295681 6.138695 3.359559 2.079120 45 H 3.531241 3.836656 6.740430 2.705849 2.048156 46 H 4.207435 4.672461 5.544596 2.582481 5.136190 47 H 3.481142 4.401199 6.593681 3.918621 5.940822 48 H 4.619285 3.528201 4.881574 3.307353 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480480 6.441969 0.000000 9 N 9.224591 11.339910 7.628576 0.000000 10 C 1.319566 1.359512 5.768356 10.033165 0.000000 11 C 2.201648 1.320677 5.661103 11.375085 2.088874 12 C 2.435535 3.602604 3.348230 10.005530 3.474996 13 C 3.281334 4.363593 2.969784 10.016388 4.256151 14 C 4.615370 5.856766 2.477440 10.048887 5.712128 15 C 5.708742 6.853080 3.164430 10.350764 6.722560 16 C 4.747925 6.427253 1.301709 8.885663 6.007053 17 C 6.097728 8.073948 2.308075 7.753217 7.414824 18 C 5.302753 7.402009 1.381215 6.860041 6.610605 19 C 8.298217 10.465021 6.488033 1.157928 9.188606 20 C 5.691610 7.916920 2.466481 5.385886 6.925915 21 C 6.609086 8.853616 3.731787 4.830893 7.807842 22 C 7.330672 9.584915 4.877071 3.508256 8.428344 23 C 7.241342 9.463730 5.082466 2.596092 8.246611 24 C 6.413828 8.592463 4.250731 3.508548 7.414146 25 C 5.583033 7.776534 2.869311 4.832098 6.709152 26 C 3.968035 4.256257 4.434180 11.372025 4.565722 27 C 4.310805 4.309652 5.216603 11.584939 4.639562 28 C 5.374718 4.839104 6.565068 12.913629 5.453184 29 C 6.067143 5.297866 7.223619 13.977400 6.132128 30 C 5.829057 5.250606 6.683875 13.809305 6.075743 31 C 4.846795 4.747595 5.348171 12.568931 5.340446 32 H 2.099628 2.152039 6.401105 9.770190 1.080738 33 H 3.229956 2.150799 6.133862 12.303206 3.150019 34 H 3.214931 4.976146 1.978428 8.181298 4.337805 35 H 5.108559 6.101363 3.321219 10.943635 6.142857 36 H 6.974059 8.972846 3.350902 7.706315 8.280172 37 H 6.979410 9.173284 4.068980 5.637104 8.202798 38 H 8.164903 10.402433 5.836400 3.487609 9.234876 39 H 6.665399 8.738820 4.893281 3.488196 7.544921 40 H 5.159904 7.246307 2.520718 5.647888 6.256496 41 H 4.110404 4.391735 4.985093 10.808740 4.448994 42 H 7.003647 6.004569 8.298710 14.987679 6.939957 43 H 6.625838 5.928454 7.431471 14.701748 6.849069 44 H 3.264250 3.971085 4.035055 10.905947 4.128826 45 H 2.521535 4.196621 2.733686 9.136859 3.756202 46 H 5.583372 6.871566 2.968370 9.613002 6.584724 47 H 6.623830 7.853602 3.464548 10.531376 7.699820 48 H 6.029623 6.830791 4.169429 11.308800 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339690 1.550136 0.000000 14 C 4.754988 2.547375 1.559964 0.000000 15 C 5.827257 3.914046 2.551046 1.534591 0.000000 16 C 5.435063 2.956853 2.518790 1.506664 2.483361 17 C 7.216249 4.762529 4.810605 3.914174 4.677935 18 C 6.680950 4.355705 4.268601 3.669741 4.344286 19 C 10.414870 8.933318 8.936895 8.922523 9.254866 20 C 7.408300 5.334127 5.287148 4.936551 5.475448 21 C 8.397439 6.367080 6.524194 6.143353 6.765232 22 C 9.284377 7.446969 7.594057 7.342824 7.879568 23 C 9.285539 7.636732 7.628378 7.536948 7.918362 24 C 8.402868 6.804523 6.607805 6.599973 6.859414 25 C 7.418387 5.607378 5.350817 5.237062 5.548771 26 C 3.205119 2.506572 1.523982 2.531172 3.006487 27 C 3.592937 3.568788 2.536968 3.623757 3.675410 28 C 4.221239 4.698804 3.806976 4.768885 4.683797 29 C 4.521302 5.054432 4.348115 5.121329 5.137418 30 C 4.214097 4.367923 3.843129 4.414493 4.679865 31 C 3.558438 3.090520 2.553829 3.112259 3.643517 32 H 3.132475 4.460901 5.181556 6.618766 7.568362 33 H 1.081515 2.856849 3.537771 4.810475 5.840034 34 H 4.349049 2.645342 1.931026 2.509580 3.071811 35 H 4.876857 2.762385 2.165312 1.092980 2.159899 36 H 8.138726 5.719078 5.868557 4.950108 5.679119 37 H 8.632800 6.514303 6.807201 6.304187 7.042518 38 H 10.123277 8.306663 8.554156 8.274260 8.860649 39 H 8.657822 7.269025 6.956982 7.080228 7.202088 40 H 6.865050 5.126925 4.638905 4.612742 4.771619 41 H 3.906411 3.820734 2.739675 3.875073 3.819049 42 H 5.344943 6.099453 5.431050 6.173117 6.106498 43 H 4.867183 5.044435 4.688197 5.085138 5.397058 44 H 2.736025 1.091207 2.188965 2.810539 4.234362 45 H 3.312023 1.091441 2.178587 2.765478 4.189004 46 H 6.001445 4.198234 2.769891 2.164881 1.091995 47 H 6.785699 4.710393 3.502151 2.169638 1.092015 48 H 5.788081 4.239786 2.812112 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608797 5.702118 0.000000 20 C 3.595724 2.535416 1.474245 4.227958 0.000000 21 C 4.715937 3.024261 2.501931 3.721212 1.401048 22 C 5.973092 4.402280 3.774170 2.455046 2.421082 23 C 6.315440 5.195709 4.263964 1.438164 2.789795 24 C 5.539915 4.939372 3.765108 2.454999 2.421155 25 C 4.155705 3.758889 2.487239 3.722135 1.400449 26 C 3.861018 6.236311 5.758792 10.319581 6.777489 27 C 4.886737 7.252568 6.585414 10.596397 7.417765 28 C 6.136788 8.537783 7.935463 11.943676 8.799121 29 C 6.574813 8.974330 8.560615 12.967928 9.573784 30 C 5.854496 8.179345 7.946962 12.750303 9.092488 31 C 4.506594 6.813978 6.585668 11.490547 7.752114 32 H 6.802829 8.040587 7.145055 9.018917 7.253715 33 H 5.688103 7.593624 7.199292 11.311559 8.078164 34 H 2.489306 4.244957 3.229119 7.127226 3.829823 35 H 2.120823 4.259108 4.328722 9.803629 5.703625 36 H 3.488730 1.079879 2.209934 6.601525 2.936605 37 H 4.818121 2.734880 2.724666 4.588567 2.160819 38 H 6.861877 5.068413 4.649415 2.673559 3.405615 39 H 6.185294 5.879625 4.636446 2.673580 3.405812 40 H 3.776279 4.027417 2.685775 4.597580 2.150696 41 H 4.924930 7.180510 6.337258 9.863886 6.984227 42 H 7.639951 10.041074 9.638726 13.993009 10.647197 43 H 6.488301 8.720033 8.631039 13.624686 9.850640 44 H 3.342957 5.069671 4.941460 9.816899 6.063112 45 H 2.571661 3.923303 3.505834 8.053121 4.429539 46 H 2.756880 4.791195 4.174078 8.553826 5.068562 47 H 2.695087 4.494770 4.395844 9.426881 5.581204 48 H 3.437679 5.711763 5.399158 10.229257 6.520964 21 22 23 24 25 21 C 0.000000 22 C 1.385895 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038257 9.086651 9.048515 7.955367 6.740407 27 C 8.739108 9.657167 9.422638 8.215961 7.123586 28 C 10.121017 11.043054 10.790861 9.565840 8.493941 29 C 10.854821 11.875933 11.752472 10.585752 9.433717 30 C 10.305476 11.423977 11.461810 10.391240 9.153562 31 C 8.942521 10.082172 10.175675 9.154062 7.887086 32 H 8.053762 8.509299 8.218774 7.431154 6.914218 33 H 9.090005 10.064644 10.129406 9.234866 8.168245 34 H 5.155069 6.041623 5.872907 4.756718 3.573799 35 H 6.798216 8.069758 8.394609 7.545752 6.169684 36 H 2.924838 4.245385 5.261191 5.280008 4.283689 37 H 1.084665 2.135833 3.386939 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409777 2.155857 1.084140 2.150513 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326813 9.130205 8.762006 7.500255 6.509136 42 H 11.934120 12.945634 12.796053 11.609961 10.478153 43 H 11.013456 12.184012 12.307548 11.286106 10.016410 44 H 7.009720 8.170500 8.489878 7.732984 6.498117 45 H 5.364871 6.456211 6.741725 6.029260 4.846755 46 H 6.425355 7.411016 7.280303 6.125230 4.893841 47 H 6.780558 7.934211 8.075896 7.110726 5.798479 48 H 7.825658 8.926492 8.915891 7.805315 6.523494 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533427 5.463465 6.245043 7.015373 7.070352 33 H 3.044863 3.539190 3.907218 3.884188 3.429552 34 H 3.199745 3.616809 5.002701 5.884059 5.638978 35 H 2.742979 4.022198 4.969738 5.021725 4.065984 36 H 7.287361 8.326555 9.605326 10.008492 9.167032 37 H 8.326609 9.166255 10.530223 11.147938 10.474875 38 H 10.060588 10.676116 12.062237 12.863724 12.365156 39 H 8.191970 8.270335 9.572082 10.686421 10.632192 40 H 5.930913 6.198287 7.549111 8.540826 8.353749 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990511 4.917604 4.969249 4.035043 45 H 3.457249 4.471187 5.688344 6.113788 5.417554 46 H 3.347474 3.694241 4.800349 5.516649 5.290016 47 H 4.007618 4.731012 5.656735 5.990202 5.435516 48 H 2.667857 3.178194 3.938752 4.281081 3.911019 31 32 33 34 35 31 C 0.000000 32 H 6.376343 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434405 4.966564 4.925373 0.000000 35 H 2.796666 7.125230 4.720299 3.515150 0.000000 36 H 7.805757 8.861735 8.518043 5.285643 5.201918 37 H 9.093353 8.518729 9.255075 5.684099 6.805482 38 H 11.009742 9.277846 10.904944 7.065666 8.938860 39 H 9.467678 7.466537 9.520785 5.037293 8.088505 40 H 7.143560 6.520101 7.581321 2.783037 5.628307 41 H 3.371842 5.124900 4.128201 3.185744 4.516330 42 H 3.388286 7.773771 4.646203 6.937072 6.028485 43 H 2.134549 7.863612 3.942395 6.556770 4.534121 44 H 2.799706 5.165078 2.694322 3.631159 2.580025 45 H 4.099137 4.604472 3.798631 2.526114 3.094584 46 H 4.288511 7.319821 6.177230 2.624028 3.062932 47 H 4.442076 8.545882 6.759349 3.893941 2.514800 48 H 3.111724 7.776599 5.647127 3.725465 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304657 0.000000 38 H 4.709119 2.464186 0.000000 39 H 6.294427 4.960135 4.302289 0.000000 40 H 4.753713 4.298189 4.959725 2.479195 0.000000 41 H 8.257282 8.866635 10.172135 7.449906 5.536315 42 H 11.070704 12.231023 13.937766 11.671623 9.565936 43 H 9.655829 11.097151 13.091975 11.581313 9.260901 44 H 5.955687 7.009198 8.973113 8.261388 6.070408 45 H 4.829020 5.474695 7.277666 6.601014 4.538290 46 H 5.804398 6.860990 8.438228 6.353364 4.009225 47 H 5.388550 6.968857 8.867495 7.527493 5.133025 48 H 6.710725 8.105450 9.918200 8.070819 5.680663 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484832 5.966560 4.506734 0.000000 45 H 4.552397 7.169209 6.066717 1.778069 0.000000 46 H 3.522725 6.479659 6.126811 4.755438 4.377634 47 H 4.895991 6.910687 6.020165 4.915379 4.848559 48 H 3.518274 5.183631 4.622057 4.442287 4.752126 46 47 48 46 H 0.000000 47 H 1.776400 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358978 0.0722490 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924242930 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000036 0.000007 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000085 -0.000003163 -0.000001352 2 9 -0.000000765 -0.000001333 -0.000000173 3 9 0.000001203 0.000002846 0.000000746 4 8 0.000000378 0.000000555 0.000000296 5 7 -0.000001826 0.000001047 0.000000873 6 7 -0.000001973 0.000001295 0.000000767 7 7 -0.000002621 0.000001796 0.000001438 8 7 0.000000591 -0.000000566 -0.000000197 9 7 0.000001181 0.000001315 0.000000042 10 6 -0.000002653 0.000002510 0.000002160 11 6 -0.000003114 0.000001149 0.000001478 12 6 -0.000001480 -0.000000479 0.000000109 13 6 -0.000000248 0.000000118 -0.000000127 14 6 0.000000789 -0.000001038 -0.000000714 15 6 0.000001905 -0.000000789 -0.000000765 16 6 0.000000510 -0.000001596 -0.000000839 17 6 0.000000185 -0.000002833 -0.000001143 18 6 0.000000511 -0.000001536 -0.000000702 19 6 0.000001504 0.000000590 0.000000353 20 6 0.000000652 -0.000000991 -0.000000522 21 6 0.000000279 -0.000001296 -0.000000949 22 6 0.000000435 -0.000000931 -0.000000492 23 6 0.000000713 0.000000327 -0.000000305 24 6 0.000001391 0.000000754 -0.000000120 25 6 0.000000822 0.000000173 -0.000000196 26 6 -0.000000023 0.000000510 0.000000148 27 6 0.000000523 0.000001477 0.000000427 28 6 0.000000243 0.000001830 0.000000952 29 6 0.000000253 0.000001203 0.000000276 30 6 -0.000000434 0.000000094 0.000000221 31 6 -0.000000568 -0.000000420 0.000000276 32 1 -0.000002752 0.000002967 0.000002001 33 1 -0.000002553 0.000000814 0.000001051 34 1 0.000000405 0.000000583 0.000000059 35 1 0.000000117 -0.000001574 -0.000000816 36 1 0.000000044 -0.000003332 -0.000001396 37 1 -0.000000275 -0.000002259 -0.000000860 38 1 0.000000085 -0.000001300 -0.000000527 39 1 0.000001853 0.000001564 0.000000171 40 1 0.000001522 0.000000575 -0.000000206 41 1 0.000000812 0.000002070 0.000000510 42 1 0.000000095 0.000001521 0.000000579 43 1 -0.000000817 -0.000000430 0.000000019 44 1 -0.000001965 -0.000000892 0.000000007 45 1 -0.000001421 -0.000000479 0.000000227 46 1 0.000002254 -0.000000159 -0.000000751 47 1 0.000002227 -0.000001677 -0.000001262 48 1 0.000001920 -0.000000611 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000116 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 38 51 58 65 DE= -9.09D-12 DEPred=-1.05D-11 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00224 0.00317 0.00373 0.00527 Eigenvalues --- 0.00720 0.00947 0.00989 0.01380 0.01626 Eigenvalues --- 0.01749 0.01785 0.01851 0.02013 0.02094 Eigenvalues --- 0.02119 0.02146 0.02157 0.02173 0.02198 Eigenvalues --- 0.02205 0.02209 0.02218 0.02226 0.02236 Eigenvalues --- 0.02249 0.02263 0.02269 0.02287 0.02367 Eigenvalues --- 0.02460 0.02491 0.03294 0.04092 0.04479 Eigenvalues --- 0.04805 0.04959 0.05143 0.05464 0.05540 Eigenvalues --- 0.05657 0.05926 0.06326 0.06766 0.07155 Eigenvalues --- 0.07922 0.08459 0.08526 0.09421 0.12684 Eigenvalues --- 0.14259 0.15481 0.15798 0.15925 0.15942 Eigenvalues --- 0.15973 0.15995 0.15997 0.16002 0.16009 Eigenvalues --- 0.16010 0.16027 0.16265 0.17289 0.17868 Eigenvalues --- 0.18916 0.19636 0.21267 0.21729 0.22024 Eigenvalues --- 0.22275 0.22975 0.23026 0.23550 0.23985 Eigenvalues --- 0.24524 0.24623 0.24785 0.24953 0.25132 Eigenvalues --- 0.25143 0.25256 0.25640 0.25985 0.27552 Eigenvalues --- 0.29062 0.29519 0.30363 0.30568 0.30834 Eigenvalues --- 0.33271 0.33708 0.34439 0.34560 0.34606 Eigenvalues --- 0.34654 0.34716 0.34916 0.35343 0.35408 Eigenvalues --- 0.35493 0.35503 0.35544 0.35576 0.35628 Eigenvalues --- 0.35823 0.35915 0.36120 0.36170 0.37988 Eigenvalues --- 0.38522 0.39126 0.39722 0.41973 0.42536 Eigenvalues --- 0.42926 0.43911 0.45598 0.45832 0.46100 Eigenvalues --- 0.46555 0.46965 0.47410 0.47541 0.47983 Eigenvalues --- 0.48680 0.49265 0.50057 0.51057 0.52613 Eigenvalues --- 0.53484 0.53527 0.54311 0.56216 0.60565 Eigenvalues --- 0.65011 0.68175 1.30057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.96388797D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38025701D-03 Quartic linear search produced a step of -0.33662. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 -0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15267 0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 0.00000 1.90421 A21 1.91251 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91955 0.00000 -0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 -0.00000 0.00000 0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 -0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 -0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 -0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 -0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 -0.00000 -0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 -0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.462631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.947578 6.664985 2 9 0 -2.011437 10.803156 2.889714 3 9 0 2.350525 9.529342 -0.057319 4 8 0 1.107030 8.410693 4.442316 5 7 0 1.134126 11.170784 5.057469 6 7 0 2.182753 10.901540 5.860786 7 7 0 2.701576 12.555797 4.412601 8 7 0 -0.483076 7.355938 6.490679 9 7 0 3.712689 4.224865 12.039292 10 6 0 3.095447 11.756214 5.439150 11 6 0 1.462048 12.153116 4.199041 12 6 0 -0.086761 10.392973 5.137943 13 6 0 -0.044984 9.172825 4.182739 14 6 0 -1.330243 8.307980 4.366146 15 6 0 -1.303578 7.079392 3.446999 16 6 0 -1.463260 7.860872 5.798778 17 6 0 -2.194687 7.256016 8.035869 18 6 0 -0.876001 7.013158 7.769689 19 6 0 2.938072 4.698176 11.320443 20 6 0 0.107468 6.424418 8.696819 21 6 0 -0.142992 6.371973 10.074300 22 6 0 0.779602 5.803750 10.938391 23 6 0 1.975756 5.285679 10.427636 24 6 0 2.242387 5.340164 9.055296 25 6 0 1.310158 5.907477 8.199261 26 6 0 0.061127 9.664453 2.744142 27 6 0 1.175344 9.353119 1.965871 28 6 0 1.265915 9.842409 0.671861 29 6 0 0.286739 10.640932 0.103435 30 6 0 -0.829757 10.957567 0.870872 31 6 0 -0.920161 10.467488 2.162851 32 1 0 4.075903 11.809025 5.890717 33 1 0 0.774311 12.537257 3.458009 34 1 0 0.973667 7.975165 5.303819 35 1 0 -2.195491 8.928273 4.118783 36 1 0 -2.751197 7.051547 8.938436 37 1 0 -1.057078 6.792530 10.479363 38 1 0 0.584398 5.766282 12.004025 39 1 0 3.171366 4.937394 8.667826 40 1 0 1.505792 5.947168 7.133996 41 1 0 1.965639 8.736297 2.373687 42 1 0 0.400115 11.002534 -0.911410 43 1 0 -1.629016 11.578381 0.483642 44 1 0 -0.935056 11.038167 4.903734 45 1 0 -0.171277 10.052959 6.171622 46 1 0 -0.415665 6.478938 3.655607 47 1 0 -2.191458 6.465229 3.611224 48 1 0 -1.283103 7.386019 2.398825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828306 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660489 4.226025 4.800455 0.000000 5 N 5.455263 3.837823 5.507723 2.827941 0.000000 6 N 5.987634 5.140835 6.077421 3.061627 1.348120 7 N 7.641776 5.253897 5.409515 4.441323 2.188839 8 N 2.555507 5.214034 7.458502 2.799417 4.384345 9 N 9.343824 12.639395 13.278590 9.056747 10.180404 10 C 7.260412 5.786900 5.977043 4.017461 2.082112 11 C 6.583980 3.949916 5.078404 3.767088 1.345142 12 C 4.072439 2.987837 5.803186 2.416292 1.449839 13 C 4.022163 2.863011 4.882996 1.405476 2.479374 14 C 2.842633 2.978218 5.882755 2.440625 3.840142 15 C 3.723302 3.831194 5.624497 2.928147 5.027475 16 C 1.734116 4.173750 7.184888 2.957817 4.272174 17 C 1.716956 6.252895 9.556497 5.014802 5.939467 18 C 2.539532 6.282313 8.831970 4.117879 5.355614 19 C 8.188709 11.525868 12.374928 8.027711 9.185517 20 C 3.984514 7.575327 9.555458 4.800543 6.068516 21 C 4.696659 8.645505 10.901207 6.118675 7.058910 22 C 6.071682 9.877508 11.715522 7.007307 7.969691 23 C 6.755361 10.156798 11.317394 6.807677 8.011335 24 C 6.293537 9.271122 10.029987 5.656569 7.155906 25 C 4.977569 7.949337 9.075868 4.519069 6.132230 26 C 5.240823 2.369252 3.620467 2.355763 2.961729 27 C 6.417429 3.621003 2.346359 2.650587 3.586584 28 C 7.575747 4.072216 1.343909 4.036259 4.584267 29 C 7.801866 3.615422 2.349614 4.946992 5.053836 30 C 6.868963 2.344341 3.607707 4.795093 4.629243 31 C 5.549098 1.353472 4.062839 3.679113 3.618500 32 H 8.065786 6.861013 6.599470 4.739275 3.123412 33 H 6.731835 3.330235 4.887692 4.255361 2.134242 34 H 4.165471 4.768257 5.749173 0.974504 3.209114 35 H 2.834437 2.249372 6.202207 3.358453 4.122662 36 H 2.452820 7.156036 10.634408 6.078511 6.864820 37 H 4.417723 8.637054 11.407171 6.614208 7.305300 38 H 6.771091 10.732154 12.757579 8.027795 8.818473 39 H 7.120635 9.729090 9.893832 5.846386 7.485998 40 H 4.918538 7.346118 8.078400 3.670574 5.633495 41 H 6.582487 4.511687 2.585894 2.263283 3.717637 42 H 8.834325 4.505982 2.589182 5.989971 6.016195 43 H 7.291868 2.556638 4.508652 5.761188 5.359196 44 H 4.094685 2.295671 6.138700 3.359560 2.079119 45 H 3.531282 3.836653 6.740428 2.705847 2.048157 46 H 4.207417 4.672466 5.544600 2.582477 5.136194 47 H 3.481113 4.401204 6.593679 3.918618 5.940823 48 H 4.619269 3.528210 4.881570 3.307348 5.218796 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480480 6.441968 0.000000 9 N 9.224566 11.339894 7.628575 0.000000 10 C 1.319566 1.359512 5.768359 10.033149 0.000000 11 C 2.201648 1.320678 5.661098 11.375064 2.088874 12 C 2.435536 3.602604 3.348214 10.005498 3.474997 13 C 3.281327 4.363592 2.969779 10.016379 4.256146 14 C 4.615371 5.856763 2.477442 10.048889 5.712127 15 C 5.708738 6.853077 3.164441 10.350785 6.722555 16 C 4.747938 6.427260 1.301709 8.885663 6.007065 17 C 6.097771 8.073979 2.308075 7.753216 7.414866 18 C 5.302772 7.402023 1.381215 6.860041 6.610627 19 C 8.298198 10.465010 6.488033 1.157928 9.188595 20 C 5.691618 7.916928 2.466481 5.385886 6.925928 21 C 6.609067 8.853592 3.731781 4.830894 7.807827 22 C 7.330646 9.584888 4.877067 3.508256 8.428322 23 C 7.241330 9.463725 5.082466 2.596092 8.246607 24 C 6.413840 8.592487 4.250735 3.508548 7.414170 25 C 5.583059 7.776567 2.869317 4.832098 6.709187 26 C 3.968016 4.256242 4.434178 11.372020 4.565702 27 C 4.310782 4.309642 5.216606 11.584944 4.639540 28 C 5.374690 4.839084 6.565070 12.913636 5.453154 29 C 6.067114 5.297835 7.223619 13.977400 6.132092 30 C 5.829031 5.250571 6.683872 13.809297 6.075708 31 C 4.846773 4.747567 5.348166 12.568919 5.340418 32 H 2.099629 2.152039 6.401111 9.770178 1.080738 33 H 3.229956 2.150799 6.133855 12.303184 3.150019 34 H 3.214929 4.976156 1.978428 8.181296 4.337810 35 H 5.108560 6.101355 3.321219 10.943633 6.142854 36 H 6.974112 8.972886 3.350902 7.706313 8.280226 37 H 6.979378 9.173240 4.068969 5.637105 8.202765 38 H 8.164863 10.402388 5.836393 3.487609 9.234838 39 H 6.665423 8.738862 4.893288 3.488196 7.544959 40 H 5.159956 7.246370 2.520731 5.647889 6.256558 41 H 4.110386 4.391738 4.985099 10.808751 4.448981 42 H 7.003616 6.004535 8.298711 14.987682 6.939918 43 H 6.625811 5.928413 7.431467 14.701736 6.849032 44 H 3.264253 3.971084 4.035033 10.905907 4.128828 45 H 2.521540 4.196622 2.733668 9.136817 3.756205 46 H 5.583368 6.871568 2.968385 9.613029 6.584723 47 H 6.623829 7.853599 3.464563 10.531406 7.699818 48 H 6.029612 6.830782 4.169439 11.308821 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339693 1.550136 0.000000 14 C 4.754986 2.547374 1.559963 0.000000 15 C 5.827258 3.914046 2.551046 1.534591 0.000000 16 C 5.435066 2.956854 2.518791 1.506664 2.483360 17 C 7.216269 4.762543 4.810612 3.914174 4.677926 18 C 6.680955 4.355701 4.268602 3.669742 4.344290 19 C 10.414852 8.933288 8.936886 8.922525 9.254885 20 C 7.408298 5.334112 5.287145 4.936553 5.475459 21 C 8.397407 6.367042 6.524176 6.143348 6.765244 22 C 9.284343 7.446928 7.594040 7.342821 7.879584 23 C 9.285525 7.636706 7.628371 7.536949 7.918379 24 C 8.402883 6.804517 6.607811 6.599981 6.859429 25 C 7.418412 5.607381 5.350828 5.237071 5.548783 26 C 3.205114 2.506570 1.523981 2.531171 3.006488 27 C 3.592942 3.568788 2.536968 3.623755 3.675409 28 C 4.221237 4.698803 3.806976 4.768883 4.683797 29 C 4.521288 5.054430 4.348114 5.121327 5.137421 30 C 4.214074 4.367918 3.843128 4.414491 4.679869 31 C 3.558418 3.090516 2.553828 3.112258 3.643520 32 H 3.132475 4.460901 5.181549 6.618765 7.568355 33 H 1.081515 2.856848 3.537779 4.810473 5.840038 34 H 4.349060 2.645338 1.931025 2.509581 3.071812 35 H 4.876848 2.762386 2.165312 1.092980 2.159899 36 H 8.138753 5.719098 5.868566 4.950108 5.679107 37 H 8.632747 6.514251 6.807173 6.304176 7.042527 38 H 10.123225 8.306611 8.554132 8.274254 8.860666 39 H 8.657855 7.269030 6.956996 7.080239 7.202105 40 H 6.865105 5.126951 4.638932 4.612757 4.771628 41 H 3.906428 3.820737 2.739677 3.875072 3.819046 42 H 5.344928 6.099450 5.431050 6.173116 6.106500 43 H 4.867154 5.044429 4.688195 5.085137 5.397064 44 H 2.736021 1.091208 2.188964 2.810533 4.234357 45 H 3.312021 1.091441 2.178587 2.765484 4.189007 46 H 6.001452 4.198234 2.769892 2.164882 1.091994 47 H 6.785698 4.710392 3.502150 2.169638 1.092015 48 H 5.788079 4.239785 2.812111 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195707 4.263964 1.438164 2.789794 24 C 5.539918 4.939367 3.765108 2.454999 2.421154 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861018 6.236316 5.758793 10.319577 6.777488 27 C 4.886738 7.252573 6.585418 10.596402 7.417770 28 C 6.136788 8.537787 7.935466 11.943682 8.799126 29 C 6.574812 8.974332 8.560616 12.967929 9.573786 30 C 5.854494 8.179345 7.946960 12.750296 9.092485 31 C 4.506592 6.813979 6.585665 11.490536 7.752108 32 H 6.802844 8.040638 7.145083 9.018911 7.253735 33 H 5.688102 7.593632 7.199290 11.311539 8.078157 34 H 2.489309 4.244966 3.229124 7.127224 3.829827 35 H 2.120824 4.259109 4.328722 9.803627 5.703624 36 H 3.488730 1.079879 2.209933 6.601522 2.936603 37 H 4.818112 2.734892 2.724665 4.588568 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185298 5.879618 4.636445 2.673580 3.405811 40 H 3.776286 4.027406 2.685773 4.597581 2.150696 41 H 4.924933 7.180518 6.337267 9.863898 6.984238 42 H 7.639950 10.041075 9.638728 13.993012 10.647200 43 H 6.488299 8.720032 8.631035 13.624675 9.850634 44 H 3.342949 5.069675 4.941445 9.816861 6.063088 45 H 2.571668 3.923327 3.505830 8.053081 4.429519 46 H 2.756879 4.791186 4.174083 8.553852 5.068576 47 H 2.695085 4.494756 4.395848 9.426909 5.581219 48 H 3.437677 5.711755 5.399161 10.229276 6.520974 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086636 9.048511 7.955378 6.740421 27 C 8.739100 9.657160 9.422643 8.215980 7.123607 28 C 10.121009 11.043048 10.790867 9.565860 8.493963 29 C 10.854807 11.875921 11.752474 10.585769 9.433736 30 C 10.305455 11.423957 11.461804 10.391250 9.153574 31 C 8.942498 10.082150 10.175665 9.154068 7.887095 32 H 8.053755 8.509286 8.218777 7.431184 6.914259 33 H 9.089966 10.064604 10.129391 9.234880 8.168267 34 H 5.155061 6.041615 5.872906 4.756728 3.573814 35 H 6.798207 8.069750 8.394607 7.545757 6.169691 36 H 2.924850 4.245392 5.261188 5.279997 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130206 8.762018 7.500280 6.509161 42 H 11.934106 12.945623 12.796056 11.609979 10.478173 43 H 11.013432 12.183988 12.307538 11.286113 10.016420 44 H 7.009671 8.170450 8.489843 7.732971 6.498112 45 H 5.364826 6.456163 6.741689 6.029244 4.846751 46 H 6.425373 7.411038 7.280326 6.125250 4.893856 47 H 6.780580 7.934237 8.075920 7.110743 5.798490 48 H 7.825667 8.926506 8.915907 7.805332 6.523508 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533403 5.463435 6.245003 7.015329 7.070312 33 H 3.044871 3.539214 3.907238 3.884192 3.429539 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742977 4.022195 4.969733 5.021721 4.065979 36 H 7.287367 8.326561 9.605330 10.008495 9.167034 37 H 8.326581 9.166235 10.530202 11.147910 10.474841 38 H 10.060565 10.676102 12.062223 12.863702 12.365127 39 H 8.191990 8.270365 9.572114 10.686450 10.632213 40 H 5.930943 6.198324 7.549148 8.540860 8.353778 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990515 4.917607 4.969250 4.035042 45 H 3.457248 4.471186 5.688341 6.113786 5.417551 46 H 3.347477 3.694243 4.800353 5.516655 5.290022 47 H 4.007618 4.731010 5.656733 5.990203 5.435518 48 H 2.667857 3.178191 3.938750 4.281083 3.911025 31 32 33 34 35 31 C 0.000000 32 H 6.376313 0.000000 33 H 2.971972 4.165200 0.000000 34 H 4.434404 4.966568 4.925387 0.000000 35 H 2.796662 7.125227 4.720288 3.515151 0.000000 36 H 7.805761 8.861799 8.518057 5.285653 5.201919 37 H 9.093318 8.518708 9.255014 5.684084 6.805465 38 H 11.009711 9.277816 10.904886 7.065653 8.938848 39 H 9.467694 7.466581 9.520818 5.037309 8.088514 40 H 7.143586 6.520167 7.581373 2.783070 5.628321 41 H 3.371842 5.124877 4.128234 3.185749 4.516328 42 H 3.388286 7.773723 4.646205 6.937073 6.028480 43 H 2.134549 7.863571 3.942370 6.556769 4.534117 44 H 2.799703 5.165081 2.694314 3.631152 2.580019 45 H 4.099135 4.604477 3.798627 2.526105 3.094594 46 H 4.288516 7.319817 6.177242 2.624031 3.062932 47 H 4.442078 8.545879 6.759348 3.893944 2.514799 48 H 3.111730 7.776583 5.647131 3.725465 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304687 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294413 4.960135 4.302288 0.000000 40 H 4.753695 4.298188 4.959724 2.479197 0.000000 41 H 8.257290 8.866624 10.172129 7.449941 5.536356 42 H 11.070706 12.230995 13.937745 11.671654 9.565971 43 H 9.655830 11.097113 13.091941 11.581332 9.260928 44 H 5.955697 7.009134 8.973050 8.261387 6.070426 45 H 4.829050 5.474639 7.277607 6.601008 4.538309 46 H 5.804384 6.861005 8.438251 6.353384 4.009235 47 H 5.388531 6.968879 8.867525 7.527509 5.133027 48 H 6.710714 8.105455 9.918214 8.070839 5.680675 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484838 5.966561 4.506731 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522725 6.479665 6.126818 4.755434 4.377635 47 H 4.895988 6.910688 6.020169 4.915373 4.848565 48 H 3.518268 5.183634 4.622065 4.442285 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358979 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927563241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000061 -0.000005 -0.000001 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2568. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2568. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000068 -0.000003054 -0.000001187 2 9 -0.000001149 -0.000001267 -0.000000241 3 9 0.000000856 0.000002944 0.000001011 4 8 0.000000317 0.000000856 0.000000384 5 7 -0.000002028 0.000000247 0.000000791 6 7 -0.000002121 0.000001646 0.000001226 7 7 -0.000003091 0.000002081 0.000001826 8 7 0.000000665 -0.000000816 -0.000000748 9 7 0.000001228 0.000001224 0.000000075 10 6 -0.000002379 0.000002146 0.000001612 11 6 -0.000002573 0.000001486 0.000001187 12 6 -0.000001345 -0.000000036 0.000000373 13 6 0.000000085 -0.000000191 0.000000120 14 6 0.000000581 -0.000001139 -0.000000537 15 6 0.000001704 -0.000000883 -0.000000911 16 6 0.000000375 -0.000001566 -0.000000642 17 6 0.000000063 -0.000002613 -0.000001010 18 6 0.000000394 -0.000001426 -0.000000821 19 6 0.000001177 0.000000825 0.000000104 20 6 0.000000631 -0.000000902 -0.000000608 21 6 0.000000212 -0.000001408 -0.000000457 22 6 0.000000182 -0.000000825 -0.000000504 23 6 0.000001091 0.000000104 -0.000000191 24 6 0.000001295 0.000000818 -0.000000176 25 6 0.000001345 0.000000066 -0.000000348 26 6 -0.000000055 0.000000346 0.000000044 27 6 0.000000489 0.000001462 0.000000549 28 6 0.000000737 0.000001830 0.000000351 29 6 0.000000028 0.000001195 0.000000501 30 6 -0.000000424 0.000000088 0.000000222 31 6 -0.000000333 -0.000000261 -0.000000209 32 1 -0.000002798 0.000002940 0.000002019 33 1 -0.000002572 0.000000805 0.000000990 34 1 0.000000544 0.000000617 0.000000017 35 1 0.000000196 -0.000001693 -0.000000713 36 1 0.000000029 -0.000003303 -0.000001367 37 1 -0.000000291 -0.000002292 -0.000000854 38 1 0.000000023 -0.000001314 -0.000000513 39 1 0.000001878 0.000001562 0.000000110 40 1 0.000001550 0.000000583 -0.000000187 41 1 0.000000852 0.000002036 0.000000629 42 1 0.000000132 0.000001481 0.000000599 43 1 -0.000000833 -0.000000475 0.000000047 44 1 -0.000001800 -0.000000913 0.000000148 45 1 -0.000001514 -0.000000594 0.000000170 46 1 0.000002291 -0.000000165 -0.000000733 47 1 0.000002340 -0.000001614 -0.000001297 48 1 0.000001947 -0.000000637 -0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000059 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 66 DE= -5.50D-11 DEPred=-6.46D-11 R= 8.51D-01 Trust test= 8.51D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00110 0.00187 0.00262 0.00368 0.00537 Eigenvalues --- 0.00690 0.00916 0.01052 0.01316 0.01601 Eigenvalues --- 0.01749 0.01787 0.01861 0.02019 0.02081 Eigenvalues --- 0.02113 0.02142 0.02152 0.02170 0.02191 Eigenvalues --- 0.02201 0.02209 0.02210 0.02229 0.02234 Eigenvalues --- 0.02245 0.02268 0.02269 0.02290 0.02399 Eigenvalues --- 0.02461 0.02493 0.03268 0.04078 0.04501 Eigenvalues --- 0.04911 0.04993 0.05204 0.05464 0.05557 Eigenvalues --- 0.05667 0.05913 0.06682 0.06903 0.07584 Eigenvalues --- 0.08048 0.08483 0.08546 0.09480 0.12841 Eigenvalues --- 0.14631 0.15423 0.15651 0.15930 0.15945 Eigenvalues --- 0.15991 0.15995 0.15998 0.16003 0.16011 Eigenvalues --- 0.16025 0.16033 0.16218 0.17273 0.17575 Eigenvalues --- 0.18285 0.19728 0.21722 0.21919 0.22111 Eigenvalues --- 0.22369 0.23007 0.23059 0.23490 0.23933 Eigenvalues --- 0.24406 0.24633 0.24805 0.24966 0.25149 Eigenvalues --- 0.25178 0.25297 0.25838 0.25997 0.27669 Eigenvalues --- 0.29312 0.29663 0.30311 0.30572 0.31022 Eigenvalues --- 0.33321 0.33853 0.34464 0.34556 0.34610 Eigenvalues --- 0.34685 0.34808 0.34908 0.35342 0.35478 Eigenvalues --- 0.35499 0.35505 0.35557 0.35592 0.35614 Eigenvalues --- 0.35843 0.35924 0.36118 0.36758 0.38403 Eigenvalues --- 0.38647 0.39239 0.39588 0.42092 0.42533 Eigenvalues --- 0.42790 0.43788 0.45590 0.45827 0.46054 Eigenvalues --- 0.46605 0.46992 0.47360 0.47563 0.48040 Eigenvalues --- 0.48671 0.49546 0.50490 0.50606 0.52144 Eigenvalues --- 0.53511 0.53590 0.54225 0.56286 0.60574 Eigenvalues --- 0.65080 0.68285 1.30415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.43877821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98057 0.01943 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.073980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947566 6.664986 2 9 0 -2.011436 10.803158 2.889711 3 9 0 2.350518 9.529325 -0.057324 4 8 0 1.107025 8.410690 4.442317 5 7 0 1.134138 11.170781 5.057465 6 7 0 2.182756 10.901539 5.860793 7 7 0 2.701595 12.555789 4.412605 8 7 0 -0.483076 7.355950 6.490685 9 7 0 3.712692 4.224865 12.039290 10 6 0 3.095455 11.756211 5.439162 11 6 0 1.462068 12.153110 4.199037 12 6 0 -0.086756 10.392979 5.137939 13 6 0 -0.044985 9.172828 4.182739 14 6 0 -1.330248 8.307989 4.366151 15 6 0 -1.303595 7.079403 3.447002 16 6 0 -1.463262 7.860879 5.798783 17 6 0 -2.194690 7.256006 8.035869 18 6 0 -0.876001 7.013160 7.769692 19 6 0 2.938076 4.698178 11.320442 20 6 0 0.107470 6.424422 8.696821 21 6 0 -0.143005 6.371942 10.074298 22 6 0 0.779589 5.803719 10.938387 23 6 0 1.975760 5.285683 10.427636 24 6 0 2.242406 5.340203 9.055300 25 6 0 1.310176 5.907515 8.199266 26 6 0 0.061125 9.664451 2.744140 27 6 0 1.175341 9.353112 1.965869 28 6 0 1.265910 9.842397 0.671857 29 6 0 0.286735 10.640919 0.103429 30 6 0 -0.829758 10.957559 0.870867 31 6 0 -0.920162 10.467485 2.162848 32 1 0 4.075907 11.809022 5.890737 33 1 0 0.774339 12.537247 3.457995 34 1 0 0.973662 7.975170 5.303823 35 1 0 -2.195494 8.928288 4.118793 36 1 0 -2.751202 7.051528 8.938433 37 1 0 -1.057105 6.792471 10.479359 38 1 0 0.584373 5.766224 12.004018 39 1 0 3.171397 4.937459 8.667832 40 1 0 1.505821 5.947232 7.134004 41 1 0 1.965635 8.736289 2.373686 42 1 0 0.400110 11.002518 -0.911417 43 1 0 -1.629017 11.578374 0.483636 44 1 0 -0.935045 11.038179 4.903724 45 1 0 -0.171277 10.052971 6.171619 46 1 0 -0.415680 6.478948 3.655599 47 1 0 -2.191474 6.465242 3.611234 48 1 0 -1.283130 7.386032 2.398828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828318 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660491 4.226025 4.800457 0.000000 5 N 5.455282 3.837830 5.507723 2.827939 0.000000 6 N 5.987646 5.140842 6.077435 3.061634 1.348120 7 N 7.641795 5.253911 5.409528 4.441326 2.188839 8 N 2.555507 5.214033 7.458500 2.799412 4.384339 9 N 9.343824 12.639398 13.278587 9.056745 10.180401 10 C 7.260426 5.786912 5.977065 4.017469 2.082111 11 C 6.584002 3.949928 5.078405 3.767087 1.345142 12 C 4.072460 2.987837 5.803185 2.416293 1.449839 13 C 4.022171 2.863010 4.882997 1.405476 2.479373 14 C 2.842632 2.978214 5.882757 2.440625 3.840141 15 C 3.723290 3.831183 5.624496 2.928150 5.027474 16 C 1.734116 4.173752 7.184888 2.957815 4.272176 17 C 1.716956 6.252904 9.556499 5.014802 5.939483 18 C 2.539531 6.282317 8.831970 4.117877 5.355618 19 C 8.188710 11.525870 12.374925 8.027709 9.185514 20 C 3.984514 7.575330 9.555456 4.800539 6.068516 21 C 4.696658 8.645519 10.901215 6.118683 7.058935 22 C 6.071681 9.877520 11.715529 7.007314 7.969712 23 C 6.755361 10.156800 11.317390 6.807674 8.011332 24 C 6.293537 9.271113 10.029972 5.656554 7.155877 25 C 4.977569 7.949327 9.075852 4.519051 6.132199 26 C 5.240830 2.369252 3.620467 2.355764 2.961732 27 C 6.417434 3.621003 2.346359 2.650589 3.586584 28 C 7.575751 4.072216 1.343909 4.036260 4.584269 29 C 7.801872 3.615422 2.349614 4.946993 5.053841 30 C 6.868971 2.344341 3.607707 4.795094 4.629249 31 C 5.549107 1.353472 4.062838 3.679113 3.618505 32 H 8.065797 6.861025 6.599501 4.739287 3.123412 33 H 6.731862 3.330248 4.887678 4.255354 2.134242 34 H 4.165471 4.768256 5.749176 0.974504 3.209108 35 H 2.834438 2.249368 6.202211 3.358453 4.122660 36 H 2.452819 7.156048 10.634410 6.078512 6.864840 37 H 4.417722 8.637077 11.407188 6.614225 7.305346 38 H 6.771090 10.732172 12.757593 8.027808 8.818508 39 H 7.120636 9.729073 9.893807 5.846362 7.485952 40 H 4.918540 7.346098 8.078373 3.670538 5.633439 41 H 6.582490 4.511687 2.585894 2.263285 3.717634 42 H 8.834331 4.505982 2.589182 5.989972 6.016200 43 H 7.291877 2.556639 4.508652 5.761189 5.359204 44 H 4.094715 2.295670 6.138694 3.359560 2.079119 45 H 3.531301 3.836650 6.740429 2.705850 2.048156 46 H 4.207409 4.672453 5.544588 2.582477 5.136191 47 H 3.481091 4.401196 6.593681 3.918618 5.940823 48 H 4.619256 3.528194 4.881576 3.307357 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480471 6.441961 0.000000 9 N 9.224560 11.339883 7.628577 0.000000 10 C 1.319566 1.359512 5.768351 10.033136 0.000000 11 C 2.201648 1.320678 5.661093 11.375058 2.088874 12 C 2.435536 3.602604 3.348213 10.005502 3.474997 13 C 3.281332 4.363596 2.969778 10.016380 4.256153 14 C 4.615372 5.856767 2.477443 10.048891 5.712130 15 C 5.708743 6.853082 3.164449 10.350794 6.722564 16 C 4.747937 6.427263 1.301709 8.885664 6.007066 17 C 6.097779 8.073993 2.308075 7.753216 7.414875 18 C 5.302771 7.402024 1.381215 6.860041 6.610625 19 C 8.298190 10.464998 6.488034 1.157928 9.188582 20 C 5.691612 7.916922 2.466481 5.385887 6.925920 21 C 6.609087 8.853614 3.731783 4.830894 7.807846 22 C 7.330663 9.584905 4.877069 3.508256 8.428337 23 C 7.241322 9.463714 5.082467 2.596092 8.246594 24 C 6.413805 8.592448 4.250734 3.508549 7.414128 25 C 5.583021 7.776529 2.869314 4.832099 6.709145 26 C 3.968026 4.256253 4.434177 11.372020 4.565716 27 C 4.310794 4.309653 5.216604 11.584942 4.639557 28 C 5.374705 4.839099 6.565069 12.913634 5.453175 29 C 6.067129 5.297855 7.223618 13.977400 6.132115 30 C 5.829043 5.250590 6.683871 13.809297 6.075728 31 C 4.846783 4.747583 5.348165 12.568920 5.340434 32 H 2.099629 2.152039 6.401102 9.770162 1.080738 33 H 3.229956 2.150800 6.133851 12.303180 3.150020 34 H 3.214928 4.976152 1.978423 8.181295 4.337809 35 H 5.108557 6.101358 3.321218 10.943633 6.142854 36 H 6.974124 8.972904 3.350902 7.706314 8.280238 37 H 6.979419 9.173285 4.068973 5.637105 8.202807 38 H 8.164895 10.402422 5.836396 3.487609 9.234869 39 H 6.665368 8.738800 4.893286 3.488197 7.544895 40 H 5.159891 7.246304 2.520726 5.647889 6.256490 41 H 4.110397 4.391743 4.985098 10.808749 4.448996 42 H 7.003632 6.004556 8.298710 14.987681 6.939942 43 H 6.625824 5.928434 7.431465 14.701737 6.849052 44 H 3.264251 3.971082 4.035037 10.905916 4.128825 45 H 2.521537 4.196620 2.733668 9.136826 3.756202 46 H 5.583374 6.871569 2.968398 9.613044 6.584730 47 H 6.623831 7.853603 3.464566 10.531409 7.699824 48 H 6.029624 6.830792 4.169446 11.308834 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827258 3.914045 2.551045 1.534591 0.000000 16 C 5.435070 2.956859 2.518793 1.506664 2.483359 17 C 7.216287 4.762561 4.810619 3.914174 4.677921 18 C 6.680960 4.355710 4.268604 3.669743 4.344292 19 C 10.414846 8.933292 8.936887 8.922527 9.254894 20 C 7.408297 5.334118 5.287146 4.936554 5.475464 21 C 8.397431 6.367067 6.524189 6.143352 6.765244 22 C 9.284363 7.446950 7.594050 7.342825 7.879586 23 C 9.285520 7.636710 7.628371 7.536951 7.918387 24 C 8.402852 6.804503 6.607800 6.599980 6.859442 25 C 7.418380 5.607364 5.350815 5.237069 5.548796 26 C 3.205119 2.506570 1.523981 2.531170 3.006483 27 C 3.592943 3.568787 2.536969 3.623756 3.675408 28 C 4.221241 4.698802 3.806976 4.768884 4.683793 29 C 4.521297 5.054429 4.348114 5.121327 5.137414 30 C 4.214086 4.367918 3.843128 4.414490 4.679859 31 C 3.558429 3.090515 2.553827 3.112256 3.643511 32 H 3.132476 4.460902 5.181557 6.618769 7.568367 33 H 1.081515 2.856848 3.537776 4.810473 5.840033 34 H 4.349055 2.645336 1.931025 2.509582 3.071820 35 H 4.876850 2.762381 2.165312 1.092980 2.159899 36 H 8.138775 5.719119 5.868573 4.950108 5.679099 37 H 8.632793 6.514292 6.807195 6.304182 7.042523 38 H 10.123260 8.306643 8.554148 8.274259 8.860665 39 H 8.657803 7.269003 6.956977 7.080236 7.202121 40 H 6.865047 5.126914 4.638905 4.612752 4.771647 41 H 3.906424 3.820736 2.739677 3.875075 3.819050 42 H 5.344937 6.099450 5.431050 6.173115 6.106493 43 H 4.867168 5.044429 4.688195 5.085135 5.397052 44 H 2.736020 1.091208 2.188963 2.810535 4.234356 45 H 3.312020 1.091441 2.178588 2.765482 4.189008 46 H 6.001448 4.198233 2.769888 2.164881 1.091994 47 H 6.785700 4.710391 3.502150 2.169638 1.092015 48 H 5.788082 4.239784 2.812113 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608797 5.702119 0.000000 20 C 3.595724 2.535415 1.474244 4.227959 0.000000 21 C 4.715934 3.024264 2.501930 3.721212 1.401048 22 C 5.973091 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195708 4.263964 1.438164 2.789795 24 C 5.539917 4.939369 3.765108 2.454999 2.421155 25 C 4.155707 3.758884 2.487239 3.722136 1.400448 26 C 3.861019 6.236321 5.758794 10.319577 6.777488 27 C 4.886739 7.252577 6.585419 10.596400 7.417769 28 C 6.136788 8.537790 7.935467 11.943680 8.799124 29 C 6.574813 8.974336 8.560617 12.967928 9.573785 30 C 5.854495 8.179352 7.946962 12.750296 9.092485 31 C 4.506593 6.813986 6.585667 11.490537 7.752109 32 H 6.802844 8.040643 7.145079 9.018895 7.253725 33 H 5.688107 7.593654 7.199298 11.311535 8.078158 34 H 2.489306 4.244965 3.229121 7.127223 3.829823 35 H 2.120823 4.259109 4.328722 9.803627 5.703624 36 H 3.488731 1.079879 2.209934 6.601523 2.936605 37 H 4.818116 2.734887 2.724665 4.588568 2.160819 38 H 6.861875 5.068417 4.649415 2.673559 3.405615 39 H 6.185296 5.879620 4.636446 2.673581 3.405811 40 H 3.776283 4.027411 2.685774 4.597581 2.150696 41 H 4.924933 7.180520 6.337267 9.863895 6.984235 42 H 7.639950 10.041079 9.638729 13.993011 10.647199 43 H 6.488300 8.720039 8.631038 13.624676 9.850635 44 H 3.342960 5.069701 4.941460 9.816870 6.063099 45 H 2.571672 3.923346 3.505841 8.053090 4.429527 46 H 2.756882 4.791185 4.174091 8.553867 5.068587 47 H 2.695082 4.494742 4.395845 9.426912 5.581218 48 H 3.437677 5.711749 5.399164 10.229288 6.520980 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417265 2.791967 2.407345 1.386972 0.000000 26 C 8.038252 9.086645 9.048510 7.955366 6.740407 27 C 8.739110 9.657168 9.422641 8.215967 7.123592 28 C 10.121018 11.043056 10.790865 9.565847 8.493948 29 C 10.854817 11.875930 11.752472 10.585756 9.433722 30 C 10.305467 11.423967 11.461804 10.391238 9.153562 31 C 8.942510 10.082161 10.175666 9.154057 7.887083 32 H 8.053772 8.509298 8.218761 7.431138 6.914214 33 H 9.089993 10.064626 10.129388 9.234852 8.168238 34 H 5.155067 6.041620 5.872904 4.756715 3.573797 35 H 6.798209 8.069753 8.394607 7.545754 6.169688 36 H 2.924845 4.245389 5.261189 5.280001 4.283681 37 H 1.084665 2.135833 3.386939 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326820 9.130213 8.762015 7.500265 6.509146 42 H 11.934117 12.945632 12.796054 11.609966 10.478159 43 H 11.013444 12.183999 12.307539 11.286103 10.016409 44 H 7.009702 8.170477 8.489853 7.732962 6.498101 45 H 5.364856 6.456188 6.741697 6.029234 4.846737 46 H 6.425379 7.411046 7.280340 6.125270 4.893876 47 H 6.780569 7.934229 8.075923 7.110756 5.798504 48 H 7.825670 8.926511 8.915918 7.805347 6.523521 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393300 1.384760 32 H 5.533420 5.463458 6.245031 7.015356 7.070335 33 H 3.044868 3.539203 3.907227 3.884189 3.429544 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742979 4.022199 4.969737 5.021724 4.065981 36 H 7.287373 8.326565 9.605334 10.008500 9.167041 37 H 8.326602 9.166254 10.530221 11.147931 10.474863 38 H 10.060581 10.676116 12.062237 12.863718 12.365144 39 H 8.191970 8.270342 9.572091 10.686428 10.632193 40 H 5.930917 6.198296 7.549121 8.540835 8.353754 41 H 2.150786 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746504 3.990510 4.917601 4.969244 4.035036 45 H 3.457248 4.471187 5.688342 6.113786 5.417550 46 H 3.347466 3.694233 4.800340 5.516639 5.290005 47 H 4.007617 4.731011 5.656733 5.990200 5.435513 48 H 2.667856 3.178197 3.938752 4.281077 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376330 0.000000 33 H 2.971978 4.165201 0.000000 34 H 4.434403 4.966570 4.925379 0.000000 35 H 2.796663 7.125228 4.720291 3.515150 0.000000 36 H 7.805769 8.861807 8.518084 5.285652 5.201920 37 H 9.093340 8.518747 9.255063 5.684097 6.805471 38 H 11.009728 9.277846 10.904923 7.065663 8.938852 39 H 9.467675 7.466510 9.520770 5.037289 8.088510 40 H 7.143563 6.520095 7.581320 2.783036 5.628315 41 H 3.371842 5.124899 4.128219 3.185752 4.516332 42 H 3.388286 7.773753 4.646203 6.937075 6.028483 43 H 2.134549 7.863593 3.942381 6.556769 4.534117 44 H 2.799699 5.165078 2.694315 3.631152 2.580016 45 H 4.099134 4.604474 3.798628 2.526105 3.094585 46 H 4.288501 7.319829 6.177231 2.624042 3.062932 47 H 4.442073 8.545887 6.759347 3.893947 2.514802 48 H 3.111718 7.776603 5.647126 3.725479 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304675 0.000000 38 H 4.709127 2.464187 0.000000 39 H 6.294418 4.960134 4.302288 0.000000 40 H 4.753703 4.298188 4.959724 2.479196 0.000000 41 H 8.257293 8.866641 10.172142 7.449916 5.536326 42 H 11.070711 12.231016 13.937762 11.671632 9.565946 43 H 9.655839 11.097136 13.091959 11.581312 9.260906 44 H 5.955727 7.009182 8.973088 8.261366 6.070397 45 H 4.829072 5.474685 7.277643 6.600986 4.538275 46 H 5.804382 6.861007 8.438257 6.353408 4.009263 47 H 5.388513 6.968859 8.867512 7.527529 5.133053 48 H 6.710706 8.105454 9.918217 8.070857 5.680695 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966555 4.506727 0.000000 45 H 4.552399 7.169207 6.066713 1.778070 0.000000 46 H 3.522720 6.479648 6.126801 4.755433 4.377640 47 H 4.895992 6.910685 6.020162 4.915373 4.848563 48 H 3.518281 5.183627 4.622048 4.442279 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921596924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000011 -0.000007 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2419 2194. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000010 -0.000002877 -0.000001225 2 9 -0.000001091 -0.000001258 -0.000000369 3 9 0.000000894 0.000002925 0.000001011 4 8 0.000000421 0.000001186 0.000000118 5 7 -0.000002506 0.000000649 0.000001026 6 7 -0.000002011 0.000001575 0.000001297 7 7 -0.000003163 0.000002464 0.000001952 8 7 0.000000863 -0.000000962 -0.000000460 9 7 0.000001434 0.000001178 0.000000287 10 6 -0.000002411 0.000001965 0.000001307 11 6 -0.000002245 0.000001004 0.000000958 12 6 -0.000000964 0.000000009 0.000000226 13 6 -0.000000074 -0.000000411 0.000000233 14 6 0.000000587 -0.000000918 -0.000000604 15 6 0.000001626 -0.000001064 -0.000001019 16 6 0.000000039 -0.000001474 -0.000000768 17 6 0.000000252 -0.000002685 -0.000001206 18 6 0.000000424 -0.000001471 -0.000000782 19 6 0.000000657 0.000001039 -0.000000460 20 6 0.000000423 -0.000000869 -0.000000426 21 6 0.000000221 -0.000001431 -0.000000598 22 6 0.000000491 -0.000000872 -0.000000496 23 6 0.000001172 0.000000080 0.000000069 24 6 0.000001258 0.000000708 -0.000000138 25 6 0.000001508 -0.000000018 -0.000000258 26 6 0.000000229 0.000000354 0.000000036 27 6 0.000000327 0.000001465 0.000000638 28 6 0.000000794 0.000001800 0.000000357 29 6 0.000000020 0.000001178 0.000000580 30 6 -0.000000543 0.000000110 0.000000200 31 6 -0.000000440 -0.000000204 -0.000000120 32 1 -0.000002804 0.000002894 0.000002030 33 1 -0.000002591 0.000000879 0.000001154 34 1 0.000000510 0.000000496 0.000000107 35 1 0.000000175 -0.000001802 -0.000000682 36 1 0.000000047 -0.000003305 -0.000001340 37 1 -0.000000256 -0.000002186 -0.000000841 38 1 0.000000032 -0.000001211 -0.000000552 39 1 0.000001816 0.000001536 0.000000116 40 1 0.000001512 0.000000529 -0.000000220 41 1 0.000000863 0.000002002 0.000000646 42 1 0.000000169 0.000001514 0.000000546 43 1 -0.000000831 -0.000000446 0.000000059 44 1 -0.000001851 -0.000000981 0.000000242 45 1 -0.000001605 -0.000000646 0.000000191 46 1 0.000002305 -0.000000194 -0.000000696 47 1 0.000002361 -0.000001615 -0.000001324 48 1 0.000001945 -0.000000638 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000506 RMS 0.000000120 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 58 67 DE= 4.55D-11 DEPred=-1.07D-11 R=-4.23D+00 Trust test=-4.23D+00 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00207 0.00368 0.00413 0.00578 Eigenvalues --- 0.00723 0.00943 0.00987 0.01393 0.01621 Eigenvalues --- 0.01745 0.01778 0.01857 0.02007 0.02091 Eigenvalues --- 0.02131 0.02149 0.02156 0.02185 0.02197 Eigenvalues --- 0.02204 0.02209 0.02213 0.02234 0.02244 Eigenvalues --- 0.02254 0.02267 0.02269 0.02305 0.02382 Eigenvalues --- 0.02492 0.02578 0.03233 0.04073 0.04473 Eigenvalues --- 0.04887 0.05062 0.05146 0.05445 0.05573 Eigenvalues --- 0.05662 0.05924 0.06713 0.06856 0.06984 Eigenvalues --- 0.07920 0.08504 0.08567 0.09379 0.12738 Eigenvalues --- 0.14299 0.15301 0.15734 0.15922 0.15937 Eigenvalues --- 0.15956 0.15994 0.15997 0.16003 0.16006 Eigenvalues --- 0.16012 0.16025 0.16210 0.17270 0.17844 Eigenvalues --- 0.18240 0.19655 0.21459 0.21765 0.22015 Eigenvalues --- 0.22227 0.22908 0.23047 0.23373 0.23930 Eigenvalues --- 0.24360 0.24631 0.24809 0.24879 0.25093 Eigenvalues --- 0.25201 0.25220 0.25775 0.25975 0.27586 Eigenvalues --- 0.29158 0.29823 0.30150 0.30640 0.30832 Eigenvalues --- 0.33211 0.33693 0.34361 0.34472 0.34575 Eigenvalues --- 0.34630 0.34739 0.34912 0.35336 0.35433 Eigenvalues --- 0.35480 0.35501 0.35530 0.35562 0.35600 Eigenvalues --- 0.35813 0.35931 0.36090 0.36368 0.37889 Eigenvalues --- 0.38479 0.38858 0.39641 0.42034 0.42525 Eigenvalues --- 0.42885 0.43634 0.45539 0.45837 0.45940 Eigenvalues --- 0.46258 0.46944 0.47294 0.47546 0.47963 Eigenvalues --- 0.48279 0.48927 0.49833 0.50392 0.52070 Eigenvalues --- 0.53510 0.53614 0.54105 0.56147 0.60534 Eigenvalues --- 0.64986 0.68130 1.30122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.44521260D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.13532914D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003663 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 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D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.857335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947558 6.664980 2 9 0 -2.011439 10.803152 2.889707 3 9 0 2.350531 9.529340 -0.057315 4 8 0 1.107030 8.410697 4.442320 5 7 0 1.134123 11.170790 5.057472 6 7 0 2.182748 10.901549 5.860791 7 7 0 2.701569 12.555811 4.412611 8 7 0 -0.483071 7.355947 6.490682 9 7 0 3.712685 4.224852 12.039288 10 6 0 3.095441 11.756226 5.439159 11 6 0 1.462043 12.153128 4.199049 12 6 0 -0.086763 10.392978 5.137943 13 6 0 -0.044983 9.172828 4.182740 14 6 0 -1.330242 8.307983 4.366147 15 6 0 -1.303578 7.079396 3.446998 16 6 0 -1.463258 7.860873 5.798779 17 6 0 -2.194688 7.256000 8.035864 18 6 0 -0.875998 7.013157 7.769688 19 6 0 2.938070 4.698167 11.320440 20 6 0 0.107471 6.424418 8.696819 21 6 0 -0.142975 6.372003 10.074303 22 6 0 0.779617 5.803777 10.938393 23 6 0 1.975756 5.285675 10.427634 24 6 0 2.242374 5.340132 9.055290 25 6 0 1.310146 5.907447 8.199256 26 6 0 0.061128 9.664454 2.744142 27 6 0 1.175348 9.353121 1.965874 28 6 0 1.265920 9.842407 0.671862 29 6 0 0.286742 10.640925 0.103432 30 6 0 -0.829755 10.957559 0.870867 31 6 0 -0.920161 10.467484 2.162846 32 1 0 4.075895 11.809039 5.890728 33 1 0 0.774306 12.537268 3.458016 34 1 0 0.973667 7.975173 5.303824 35 1 0 -2.195490 8.928276 4.118786 36 1 0 -2.751200 7.051517 8.938427 37 1 0 -1.057048 6.792586 10.479368 38 1 0 0.584425 5.766332 12.004030 39 1 0 3.171341 4.937337 8.667817 40 1 0 1.505768 5.947115 7.133987 41 1 0 1.965644 8.736301 2.373693 42 1 0 0.400119 11.002525 -0.911414 43 1 0 -1.629016 11.578370 0.483634 44 1 0 -0.935058 11.038171 4.903730 45 1 0 -0.171283 10.052966 6.171622 46 1 0 -0.415659 6.478948 3.655598 47 1 0 -2.191452 6.465228 3.611230 48 1 0 -1.283113 7.386024 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828317 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660491 4.226026 4.800455 0.000000 5 N 5.455276 3.837828 5.507726 2.827942 0.000000 6 N 5.987645 5.140840 6.077425 3.061629 1.348120 7 N 7.641789 5.253903 5.409528 4.441329 2.188839 8 N 2.555507 5.214034 7.458499 2.799412 4.384340 9 N 9.343822 12.639402 13.278587 9.056747 10.180413 10 C 7.260424 5.786906 5.977051 4.017465 2.082111 11 C 6.583993 3.949922 5.078415 3.767094 1.345142 12 C 4.072453 2.987840 5.803187 2.416293 1.449838 13 C 4.022169 2.863012 4.882997 1.405475 2.479375 14 C 2.842633 2.978217 5.882756 2.440625 3.840142 15 C 3.723294 3.831188 5.624495 2.928149 5.027476 16 C 1.734116 4.173753 7.184888 2.957815 4.272175 17 C 1.716956 6.252904 9.556498 5.014802 5.939477 18 C 2.539531 6.282317 8.831968 4.117876 5.355616 19 C 8.188707 11.525873 12.374925 8.027710 9.185524 20 C 3.984513 7.575331 9.555455 4.800540 6.068518 21 C 4.696660 8.645500 10.901194 6.118662 7.058891 22 C 6.071682 9.877505 11.715511 7.007296 7.969676 23 C 6.755359 10.156802 11.317390 6.807675 8.011341 24 C 6.293533 9.271134 10.029992 5.656578 7.155931 25 C 4.977565 7.949350 9.075873 4.519080 6.132257 26 C 5.240828 2.369252 3.620467 2.355764 2.961733 27 C 6.417433 3.621003 2.346359 2.650588 3.586586 28 C 7.575751 4.072216 1.343909 4.036259 4.584271 29 C 7.801872 3.615422 2.349614 4.946992 5.053842 30 C 6.868970 2.344340 3.607707 4.795094 4.629249 31 C 5.549106 1.353472 4.062838 3.679113 3.618505 32 H 8.065797 6.861018 6.599479 4.739279 3.123412 33 H 6.731850 3.330242 4.887706 4.255367 2.134242 34 H 4.165472 4.768258 5.749174 0.974504 3.209112 35 H 2.834439 2.249371 6.202209 3.358452 4.122659 36 H 2.452820 7.156049 10.634409 6.078511 6.864835 37 H 4.417727 8.637040 11.407152 6.614187 7.305262 38 H 6.771092 10.732146 12.757563 8.027780 8.818447 39 H 7.120631 9.729108 9.893844 5.846404 7.486040 40 H 4.918532 7.346139 8.078415 3.670600 5.633544 41 H 6.582489 4.511688 2.585895 2.263283 3.717637 42 H 8.834330 4.505982 2.589182 5.989971 6.016200 43 H 7.291876 2.556638 4.508652 5.761189 5.359203 44 H 4.094703 2.295674 6.138699 3.359560 2.079119 45 H 3.531294 3.836655 6.740429 2.705848 2.048157 46 H 4.207414 4.672456 5.544585 2.582474 5.136191 47 H 3.481097 4.401203 6.593681 3.918616 5.940824 48 H 4.619259 3.528199 4.881577 3.307358 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480474 6.441964 0.000000 9 N 9.224576 11.339905 7.628575 0.000000 10 C 1.319566 1.359512 5.768354 10.033160 0.000000 11 C 2.201648 1.320678 5.661095 11.375074 2.088874 12 C 2.435536 3.602604 3.348211 10.005506 3.474997 13 C 3.281329 4.363596 2.969777 10.016381 4.256148 14 C 4.615371 5.856766 2.477442 10.048889 5.712128 15 C 5.708740 6.853082 3.164446 10.350785 6.722559 16 C 4.747938 6.427262 1.301709 8.885662 6.007065 17 C 6.097780 8.073989 2.308075 7.753213 7.414875 18 C 5.302773 7.402025 1.381215 6.860040 6.610628 19 C 8.298206 10.465019 6.488033 1.157928 9.188603 20 C 5.691619 7.916929 2.466480 5.385886 6.925928 21 C 6.609043 8.853568 3.731776 4.830894 7.807801 22 C 7.330627 9.584868 4.877064 3.508256 8.428301 23 C 7.241336 9.463731 5.082465 2.596092 8.246612 24 C 6.413870 8.592518 4.250738 3.508548 7.414202 25 C 5.583090 7.776598 2.869321 4.832098 6.709219 26 C 3.968019 4.256250 4.434176 11.372022 4.565707 27 C 4.310785 4.309652 5.216603 11.584943 4.639545 28 C 5.374695 4.839097 6.565068 12.913635 5.453162 29 C 6.067120 5.297849 7.223617 13.977401 6.132101 30 C 5.829036 5.250582 6.683870 13.809300 6.075716 31 C 4.846778 4.747576 5.348165 12.568923 5.340425 32 H 2.099629 2.152039 6.401105 9.770190 1.080738 33 H 3.229956 2.150799 6.133853 12.303193 3.150019 34 H 3.214928 4.976158 1.978423 8.181296 4.337810 35 H 5.108557 6.101355 3.321218 10.943633 6.142852 36 H 6.974126 8.972902 3.350902 7.706308 8.280240 37 H 6.979334 9.173195 4.068961 5.637107 8.202719 38 H 8.164832 10.402355 5.836389 3.487609 9.234802 39 H 6.665473 8.738914 4.893293 3.488196 7.545014 40 H 5.160014 7.246426 2.520740 5.647889 6.256618 41 H 4.110387 4.391746 4.985095 10.808749 4.448985 42 H 7.003622 6.004549 8.298709 14.987682 6.939928 43 H 6.625817 5.928425 7.431465 14.701740 6.849040 44 H 3.264253 3.971082 4.035032 10.905917 4.128827 45 H 2.521541 4.196622 2.733664 9.136828 3.756206 46 H 5.583368 6.871568 2.968395 9.613034 6.584723 47 H 6.623828 7.853603 3.464562 10.531395 7.699820 48 H 6.029621 6.830793 4.169445 11.308826 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827262 3.914045 2.551045 1.534591 0.000000 16 C 5.435068 2.956856 2.518792 1.506664 2.483360 17 C 7.216280 4.762554 4.810616 3.914175 4.677922 18 C 6.680958 4.355705 4.268602 3.669742 4.344290 19 C 10.414860 8.933295 8.936888 8.922525 9.254886 20 C 7.408300 5.334115 5.287145 4.936553 5.475460 21 C 8.397386 6.367028 6.524166 6.143344 6.765248 22 C 9.284327 7.446919 7.594032 7.342818 7.879587 23 C 9.285531 7.636712 7.628372 7.536949 7.918380 24 C 8.402911 6.804538 6.607821 6.599983 6.859427 25 C 7.418440 5.607404 5.350840 5.237074 5.548780 26 C 3.205122 2.506572 1.523981 2.531171 3.006485 27 C 3.592952 3.568788 2.536969 3.623756 3.675408 28 C 4.221249 4.698804 3.806976 4.768884 4.683794 29 C 4.521301 5.054432 4.348115 5.121327 5.137415 30 C 4.214086 4.367921 3.843129 4.414490 4.679862 31 C 3.558427 3.090518 2.553828 3.112257 3.643514 32 H 3.132475 4.460901 5.181551 6.618766 7.568359 33 H 1.081515 2.856847 3.537784 4.810476 5.840042 34 H 4.349062 2.645337 1.931025 2.509581 3.071817 35 H 4.876848 2.762383 2.165312 1.092980 2.159899 36 H 8.138769 5.719114 5.868572 4.950109 5.679100 37 H 8.632707 6.514222 6.807154 6.304168 7.042532 38 H 10.123197 8.306594 8.554119 8.274249 8.860670 39 H 8.657900 7.269062 6.957014 7.080245 7.202101 40 H 6.865156 5.126991 4.638956 4.612763 4.771621 41 H 3.906435 3.820736 2.739676 3.875073 3.819048 42 H 5.344941 6.099452 5.431050 6.173115 6.106495 43 H 4.867165 5.044432 4.688196 5.085136 5.397056 44 H 2.736018 1.091208 2.188964 2.810532 4.234356 45 H 3.312020 1.091441 2.178588 2.765482 4.189007 46 H 6.001451 4.198232 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239787 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715929 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454999 2.421154 25 C 4.155711 3.758876 2.487238 3.722135 1.400448 26 C 3.861019 6.236320 5.758793 10.319578 6.777487 27 C 4.886738 7.252575 6.585417 10.596401 7.417768 28 C 6.136788 8.537789 7.935465 11.943681 8.799124 29 C 6.574813 8.974335 8.560616 12.967929 9.573785 30 C 5.854495 8.179351 7.946961 12.750298 9.092485 31 C 4.506593 6.813985 6.585666 11.490539 7.752109 32 H 6.802844 8.040646 7.145084 9.018920 7.253735 33 H 5.688105 7.593643 7.199293 11.311547 8.078159 34 H 2.489307 4.244965 3.229121 7.127224 3.829823 35 H 2.120823 4.259110 4.328721 9.803627 5.703623 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818107 2.734901 2.724664 4.588569 2.160818 38 H 6.861869 5.068424 4.649415 2.673559 3.405615 39 H 6.185301 5.879611 4.636445 2.673580 3.405811 40 H 3.776290 4.027398 2.685772 4.597581 2.150696 41 H 4.924932 7.180518 6.337264 9.863895 6.984234 42 H 7.639950 10.041079 9.638727 13.993012 10.647198 43 H 6.488300 8.720038 8.631037 13.624678 9.850635 44 H 3.342952 5.069690 4.941451 9.816870 6.063093 45 H 2.571669 3.923339 3.505834 8.053091 4.429523 46 H 2.756883 4.791188 4.174090 8.553858 5.068583 47 H 2.695081 4.494743 4.395841 9.426899 5.581211 48 H 3.437678 5.711751 5.399162 10.229281 6.520977 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038231 9.086628 9.048511 7.955387 6.740431 27 C 8.739089 9.657150 9.422641 8.215987 7.123615 28 C 10.120998 11.043038 10.790865 9.565867 8.493970 29 C 10.854797 11.875913 11.752473 10.585776 9.433744 30 C 10.305447 11.423950 11.461805 10.391258 9.153584 31 C 8.942490 10.082144 10.175667 9.154078 7.887106 32 H 8.053727 8.509262 8.218782 7.431219 6.914293 33 H 9.089948 10.064590 10.129396 9.234905 8.168293 34 H 5.155047 6.041604 5.872905 4.756738 3.573826 35 H 6.798201 8.069746 8.394606 7.545759 6.169694 36 H 2.924857 4.245396 5.261183 5.279988 4.283667 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130194 8.762014 7.500285 6.509168 42 H 11.934097 12.945614 12.796055 11.609986 10.478180 43 H 11.013425 12.183983 12.307540 11.286123 10.016430 44 H 7.009661 8.170444 8.489851 7.732992 6.498135 45 H 5.364812 6.456154 6.741697 6.029269 4.846778 46 H 6.425385 7.411048 7.280332 6.125251 4.893857 47 H 6.780580 7.934235 8.075911 7.110727 5.798473 48 H 7.825671 8.926511 8.915912 7.805335 6.523510 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533408 5.463441 6.245011 7.015338 7.070321 33 H 3.044881 3.539226 3.907252 3.884208 3.429553 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022197 4.969736 5.021723 4.065980 36 H 7.287373 8.326564 9.605333 10.008500 9.167042 37 H 8.326563 9.166216 10.530183 11.147893 10.474825 38 H 10.060553 10.676087 12.062208 12.863689 12.365115 39 H 8.192007 8.270380 9.572128 10.686464 10.632228 40 H 5.930964 6.198343 7.549165 8.540877 8.353795 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990514 4.917607 4.969251 4.035043 45 H 3.457249 4.471187 5.688343 6.113788 5.417553 46 H 3.347466 3.694231 4.800338 5.516639 5.290007 47 H 4.007619 4.731012 5.656735 5.990204 5.435518 48 H 2.667859 3.178199 3.938754 4.281080 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376319 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966568 4.925390 0.000000 35 H 2.796663 7.125226 4.720289 3.515150 0.000000 36 H 7.805769 8.861812 8.518073 5.285652 5.201922 37 H 9.093302 8.518657 9.254978 5.684063 6.805456 38 H 11.009701 9.277777 10.904861 7.065639 8.938842 39 H 9.467711 7.466641 9.520859 5.037327 8.088520 40 H 7.143606 6.520230 7.581419 2.783100 5.628327 41 H 3.371842 5.124881 4.128243 3.185750 4.516329 42 H 3.388286 7.773733 4.646221 6.937074 6.028482 43 H 2.134549 7.863580 3.942384 6.556769 4.534117 44 H 2.799705 5.165081 2.694310 3.631151 2.580015 45 H 4.099137 4.604478 3.798625 2.526105 3.094588 46 H 4.288502 7.319818 6.177241 2.624036 3.062932 47 H 4.442078 8.545881 6.759355 3.893943 2.514804 48 H 3.111723 7.776595 5.647139 3.725477 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709141 2.464189 0.000000 39 H 6.294400 4.960135 4.302289 0.000000 40 H 4.753680 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866603 10.172113 7.449955 5.536375 42 H 11.070711 12.230978 13.937732 11.671668 9.565987 43 H 9.655840 11.097098 13.091931 11.581347 9.260945 44 H 5.955717 7.009109 8.973036 8.261419 6.070463 45 H 4.829066 5.474608 7.277590 6.601044 4.538354 46 H 5.804384 6.861019 8.438264 6.353382 4.009229 47 H 5.388514 6.968884 8.867527 7.527487 5.133001 48 H 6.710707 8.105458 9.918220 8.070842 5.680676 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484836 5.966562 4.506733 0.000000 45 H 4.552397 7.169209 6.066717 1.778070 0.000000 46 H 3.522716 6.479648 6.126802 4.755431 4.377636 47 H 4.895990 6.910689 6.020168 4.915373 4.848562 48 H 3.518281 5.183630 4.622053 4.442282 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919223028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000039 0.000009 -0.000015 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3025 2460. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000054 -0.000002913 -0.000001237 2 9 -0.000001004 -0.000001337 -0.000000257 3 9 0.000001049 0.000002893 0.000000903 4 8 0.000000606 0.000000935 0.000000250 5 7 -0.000002135 0.000000702 0.000000984 6 7 -0.000001998 0.000001294 0.000000865 7 7 -0.000002850 0.000002164 0.000001882 8 7 0.000000413 -0.000000876 -0.000000729 9 7 0.000001254 0.000001260 0.000000115 10 6 -0.000002560 0.000002374 0.000001762 11 6 -0.000002574 0.000000994 0.000001060 12 6 -0.000001413 -0.000000236 0.000000320 13 6 -0.000000121 0.000000144 0.000000025 14 6 0.000000498 -0.000000929 -0.000000550 15 6 0.000001809 -0.000000895 -0.000000834 16 6 0.000000476 -0.000001849 -0.000000687 17 6 0.000000008 -0.000002682 -0.000001092 18 6 0.000000521 -0.000001418 -0.000000894 19 6 0.000001031 0.000000864 -0.000000075 20 6 0.000000675 -0.000000929 -0.000000507 21 6 0.000000151 -0.000001546 -0.000000486 22 6 0.000000483 -0.000000946 -0.000000499 23 6 0.000001039 0.000000165 -0.000000193 24 6 0.000001341 0.000000694 0.000000101 25 6 0.000001341 0.000000198 -0.000000328 26 6 -0.000000019 0.000000397 0.000000228 27 6 0.000000531 0.000001457 0.000000460 28 6 0.000000487 0.000001861 0.000000605 29 6 0.000000073 0.000001161 0.000000455 30 6 -0.000000396 0.000000081 0.000000153 31 6 -0.000000467 -0.000000192 0.000000035 32 1 -0.000002802 0.000002937 0.000001992 33 1 -0.000002610 0.000000817 0.000000992 34 1 0.000000558 0.000000532 0.000000104 35 1 0.000000091 -0.000001729 -0.000000762 36 1 0.000000046 -0.000003252 -0.000001338 37 1 -0.000000296 -0.000002263 -0.000000868 38 1 0.000000031 -0.000001301 -0.000000557 39 1 0.000001836 0.000001617 0.000000132 40 1 0.000001538 0.000000604 -0.000000186 41 1 0.000000875 0.000002014 0.000000611 42 1 0.000000123 0.000001497 0.000000605 43 1 -0.000000811 -0.000000462 0.000000050 44 1 -0.000001864 -0.000000897 0.000000119 45 1 -0.000001487 -0.000000575 0.000000127 46 1 0.000002240 -0.000000191 -0.000000724 47 1 0.000002287 -0.000001630 -0.000001324 48 1 0.000001944 -0.000000609 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003252 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000070 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 68 DE= -1.50D-11 DEPred=-4.86D-11 R= 3.09D-01 Trust test= 3.09D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00178 0.00299 0.00370 0.00538 Eigenvalues --- 0.00711 0.00908 0.01094 0.01396 0.01601 Eigenvalues --- 0.01772 0.01786 0.01864 0.02003 0.02086 Eigenvalues --- 0.02115 0.02137 0.02151 0.02170 0.02189 Eigenvalues --- 0.02198 0.02207 0.02211 0.02222 0.02234 Eigenvalues --- 0.02246 0.02266 0.02268 0.02296 0.02396 Eigenvalues --- 0.02454 0.02497 0.03256 0.04107 0.04471 Eigenvalues --- 0.04904 0.04967 0.05140 0.05436 0.05559 Eigenvalues --- 0.05666 0.05945 0.06545 0.06928 0.07197 Eigenvalues --- 0.08054 0.08467 0.08576 0.09454 0.12765 Eigenvalues --- 0.14161 0.15169 0.15806 0.15928 0.15942 Eigenvalues --- 0.15987 0.15994 0.15997 0.16003 0.16011 Eigenvalues --- 0.16015 0.16032 0.16266 0.17197 0.17823 Eigenvalues --- 0.18083 0.19734 0.21556 0.21812 0.22003 Eigenvalues --- 0.22180 0.22910 0.23033 0.23457 0.23889 Eigenvalues --- 0.24335 0.24626 0.24712 0.24914 0.25072 Eigenvalues --- 0.25190 0.25267 0.25884 0.26058 0.27307 Eigenvalues --- 0.29181 0.29672 0.30142 0.30568 0.30851 Eigenvalues --- 0.33152 0.33498 0.34114 0.34514 0.34562 Eigenvalues --- 0.34650 0.34723 0.34930 0.35340 0.35451 Eigenvalues --- 0.35480 0.35501 0.35534 0.35562 0.35602 Eigenvalues --- 0.35835 0.35931 0.36104 0.36402 0.38139 Eigenvalues --- 0.38517 0.38910 0.39386 0.41986 0.42527 Eigenvalues --- 0.42810 0.43707 0.45556 0.45823 0.45945 Eigenvalues --- 0.46405 0.46969 0.47238 0.47576 0.48029 Eigenvalues --- 0.48523 0.49008 0.49976 0.50541 0.52150 Eigenvalues --- 0.53393 0.53577 0.54145 0.56160 0.60502 Eigenvalues --- 0.65015 0.67924 1.30275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.07686879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70590 0.29410 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001454 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 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A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 -0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13706 0.00000 -0.00000 0.00000 0.00000 2.13706 A41 2.15801 -0.00000 0.00000 -0.00000 0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10945 0.00000 -0.00000 0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 -0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 0.00000 2.09131 A59 2.10165 0.00000 -0.00000 0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 0.00000 2.08370 A65 2.09473 0.00000 -0.00000 0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 -0.00000 0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09492 A71 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06796 -0.00000 -0.00000 0.00000 0.00000 2.06796 A73 2.07378 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0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.302167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947554 6.664979 2 9 0 -2.011438 10.803155 2.889710 3 9 0 2.350532 9.529343 -0.057312 4 8 0 1.107025 8.410688 4.442316 5 7 0 1.134128 11.170776 5.057473 6 7 0 2.182754 10.901527 5.860790 7 7 0 2.701578 12.555795 4.412617 8 7 0 -0.483078 7.355939 6.490677 9 7 0 3.712699 4.224885 12.039291 10 6 0 3.095449 11.756204 5.439161 11 6 0 1.462051 12.153116 4.199053 12 6 0 -0.086762 10.392970 5.137944 13 6 0 -0.044987 9.172822 4.182739 14 6 0 -1.330249 8.307982 4.366145 15 6 0 -1.303593 7.079399 3.446991 16 6 0 -1.463265 7.860866 5.798775 17 6 0 -2.194692 7.255996 8.035863 18 6 0 -0.876003 7.013152 7.769685 19 6 0 2.938080 4.698193 11.320442 20 6 0 0.107470 6.424419 8.696816 21 6 0 -0.142983 6.371990 10.074299 22 6 0 0.779613 5.803772 10.938390 23 6 0 1.975762 5.285691 10.427634 24 6 0 2.242386 5.340160 9.055292 25 6 0 1.310155 5.907468 8.199256 26 6 0 0.061127 9.664452 2.744143 27 6 0 1.175346 9.353119 1.965875 28 6 0 1.265921 9.842409 0.671865 29 6 0 0.286745 10.640932 0.103437 30 6 0 -0.829752 10.957566 0.870871 31 6 0 -0.920160 10.467487 2.162849 32 1 0 4.075904 11.809012 5.890729 33 1 0 0.774315 12.537261 3.458023 34 1 0 0.973662 7.975162 5.303820 35 1 0 -2.195495 8.928281 4.118788 36 1 0 -2.751202 7.051517 8.938428 37 1 0 -1.057065 6.792557 10.479362 38 1 0 0.584415 5.766317 12.004026 39 1 0 3.171361 4.937382 8.667821 40 1 0 1.505783 5.947147 7.133990 41 1 0 1.965640 8.736296 2.373693 42 1 0 0.400125 11.002535 -0.911407 43 1 0 -1.629010 11.578381 0.483640 44 1 0 -0.935053 11.038168 4.903732 45 1 0 -0.171283 10.052957 6.171623 46 1 0 -0.415677 6.478944 3.655587 47 1 0 -2.191471 6.465235 3.611221 48 1 0 -1.283127 7.386031 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828320 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660491 4.226026 4.800453 0.000000 5 N 5.455278 3.837829 5.507719 2.827940 0.000000 6 N 5.987646 5.140840 6.077414 3.061624 1.348120 7 N 7.641791 5.253905 5.409520 4.441328 2.188839 8 N 2.555507 5.214033 7.458497 2.799411 4.384337 9 N 9.343822 12.639391 13.278575 9.056738 10.180383 10 C 7.260425 5.786907 5.977041 4.017463 2.082112 11 C 6.583995 3.949923 5.078408 3.767092 1.345142 12 C 4.072455 2.987840 5.803184 2.416292 1.449838 13 C 4.022170 2.863012 4.882996 1.405475 2.479373 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723294 3.831183 5.624499 2.928153 5.027475 16 C 1.734116 4.173754 7.184889 2.957816 4.272176 17 C 1.716956 6.252904 9.556497 5.014800 5.939474 18 C 2.539531 6.282316 8.831966 4.117874 5.355610 19 C 8.188708 11.525864 12.374914 8.027702 9.185497 20 C 3.984514 7.575327 9.555451 4.800536 6.068505 21 C 4.696659 8.645500 10.901194 6.118663 7.058888 22 C 6.071681 9.877502 11.715508 7.007295 7.969667 23 C 6.755360 10.156795 11.317382 6.807668 8.011318 24 C 6.293535 9.271123 10.029980 5.656565 7.155898 25 C 4.977568 7.949340 9.075862 4.519067 6.132226 26 C 5.240830 2.369252 3.620467 2.355763 2.961730 27 C 6.417434 3.621003 2.346359 2.650586 3.586581 28 C 7.575753 4.072216 1.343909 4.036258 4.584266 29 C 7.801874 3.615422 2.349614 4.946991 5.053837 30 C 6.868973 2.344341 3.607707 4.795093 4.629246 31 C 5.549109 1.353472 4.062838 3.679113 3.618503 32 H 8.065798 6.861020 6.599468 4.739277 3.123412 33 H 6.731852 3.330244 4.887700 4.255366 2.134242 34 H 4.165473 4.768259 5.749173 0.974504 3.209110 35 H 2.834439 2.249369 6.202213 3.358453 4.122658 36 H 2.452820 7.156048 10.634408 6.078510 6.864830 37 H 4.417724 8.637045 11.407156 6.614193 7.305272 38 H 6.771091 10.732145 12.757562 8.027781 8.818444 39 H 7.120634 9.729094 9.893827 5.846386 7.485996 40 H 4.918537 7.346126 8.078400 3.670579 5.633503 41 H 6.582490 4.511687 2.585895 2.263281 3.717631 42 H 8.834333 4.505982 2.589182 5.989970 6.016195 43 H 7.291879 2.556638 4.508652 5.761188 5.359200 44 H 4.094708 2.295674 6.138695 3.359559 2.079119 45 H 3.531295 3.836654 6.740426 2.705849 2.048157 46 H 4.207413 4.672453 5.544589 2.582479 5.136192 47 H 3.481097 4.401198 6.593685 3.918620 5.940823 48 H 4.619259 3.528193 4.881582 3.307361 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480470 6.441961 0.000000 9 N 9.224541 11.339867 7.628575 0.000000 10 C 1.319566 1.359512 5.768351 10.033119 0.000000 11 C 2.201648 1.320678 5.661092 11.375042 2.088874 12 C 2.435536 3.602604 3.348209 10.005486 3.474997 13 C 3.281326 4.363596 2.969775 10.016371 4.256148 14 C 4.615369 5.856766 2.477442 10.048889 5.712128 15 C 5.708739 6.853083 3.164450 10.350799 6.722560 16 C 4.747939 6.427263 1.301709 8.885662 6.007067 17 C 6.097776 8.073986 2.308075 7.753214 7.414872 18 C 5.302767 7.402019 1.381215 6.860040 6.610621 19 C 8.298173 10.464984 6.488033 1.157928 9.188566 20 C 5.691604 7.916915 2.466481 5.385885 6.925913 21 C 6.609041 8.853565 3.731779 4.830893 7.807798 22 C 7.330616 9.584857 4.877065 3.508256 8.428289 23 C 7.241308 9.463702 5.082466 2.596092 8.246581 24 C 6.413829 8.592478 4.250738 3.508548 7.414158 25 C 5.583053 7.776564 2.869320 4.832097 6.709181 26 C 3.968015 4.256249 4.434174 11.372011 4.565705 27 C 4.310778 4.309648 5.216601 11.584932 4.639540 28 C 5.374687 4.839091 6.565066 12.913623 5.453155 29 C 6.067114 5.297844 7.223616 13.977389 6.132096 30 C 5.829032 5.250580 6.683869 13.809288 6.075713 31 C 4.846775 4.747576 5.348164 12.568912 5.340424 32 H 2.099629 2.152039 6.401102 9.770143 1.080738 33 H 3.229956 2.150799 6.133851 12.303164 3.150019 34 H 3.214923 4.976157 1.978422 8.181287 4.337808 35 H 5.108555 6.101354 3.321217 10.943630 6.142851 36 H 6.974120 8.972895 3.350902 7.706310 8.280234 37 H 6.979346 9.173206 4.068964 5.637106 8.202730 38 H 8.164828 10.402349 5.836391 3.487609 9.234797 39 H 6.665418 8.738860 4.893292 3.488195 7.544955 40 H 5.159963 7.246381 2.520737 5.647888 6.256567 41 H 4.110378 4.391741 4.985093 10.808738 4.448978 42 H 7.003615 6.004544 8.298708 14.987670 6.939921 43 H 6.625815 5.928423 7.431464 14.701728 6.849038 44 H 3.264254 3.971080 4.035032 10.905898 4.128827 45 H 2.521543 4.196622 2.733663 9.136808 3.756207 46 H 5.583369 6.871571 2.968399 9.613051 6.584726 47 H 6.623828 7.853604 3.464568 10.531417 7.699821 48 H 6.029618 6.830793 4.169447 11.308839 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547374 1.559964 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956858 2.518792 1.506664 2.483360 17 C 7.216277 4.762553 4.810615 3.914175 4.677926 18 C 6.680952 4.355701 4.268599 3.669742 4.344296 19 C 10.414831 8.933277 8.936878 8.922525 9.254899 20 C 7.408288 5.334107 5.287140 4.936553 5.475469 21 C 8.397384 6.367028 6.524166 6.143345 6.765254 22 C 9.284317 7.446913 7.594029 7.342819 7.879596 23 C 9.285507 7.636696 7.628364 7.536950 7.918393 24 C 8.402877 6.804515 6.607809 6.599984 6.859443 25 C 7.418410 5.607382 5.350828 5.237074 5.548795 26 C 3.205121 2.506570 1.523981 2.531171 3.006485 27 C 3.592947 3.568786 2.536968 3.623757 3.675411 28 C 4.221243 4.698801 3.806976 4.768886 4.683796 29 C 4.521296 5.054429 4.348114 5.121328 5.137416 30 C 4.214083 4.367919 3.843128 4.414491 4.679861 31 C 3.558426 3.090517 2.553828 3.112257 3.643512 32 H 3.132476 4.460902 5.181550 6.618766 7.568360 33 H 1.081515 2.856847 3.537784 4.810476 5.840041 34 H 4.349060 2.645337 1.931025 2.509584 3.071823 35 H 4.876847 2.762381 2.165312 1.092980 2.159899 36 H 8.138764 5.719110 5.868569 4.950109 5.679105 37 H 8.632717 6.514231 6.807159 6.304170 7.042535 38 H 10.123193 8.306592 8.554119 8.274251 8.860677 39 H 8.657854 7.269033 6.956997 7.080244 7.202119 40 H 6.865116 5.126962 4.638938 4.612763 4.771640 41 H 3.906430 3.820733 2.739676 3.875075 3.819052 42 H 5.344935 6.099450 5.431050 6.173117 6.106495 43 H 4.867163 5.044430 4.688196 5.085136 5.397053 44 H 2.736017 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178587 2.765482 4.189008 46 H 6.001453 4.198233 2.769888 2.164881 1.091995 47 H 6.785702 4.710392 3.502151 2.169638 1.092015 48 H 5.788086 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227957 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758791 10.319568 6.777483 27 C 4.886739 7.252574 6.585415 10.596391 7.417763 28 C 6.136789 8.537789 7.935463 11.943671 8.799120 29 C 6.574814 8.974335 8.560614 12.967919 9.573781 30 C 5.854496 8.179351 7.946960 12.750288 9.092481 31 C 4.506594 6.813985 6.585665 11.490529 7.752105 32 H 6.802845 8.040642 7.145077 9.018878 7.253719 33 H 5.688107 7.593641 7.199289 11.311521 8.078148 34 H 2.489309 4.244964 3.229119 7.127216 3.829819 35 H 2.120823 4.259109 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734896 2.724664 4.588568 2.160818 38 H 6.861870 5.068422 4.649415 2.673558 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776290 4.027403 2.685773 4.597580 2.150696 41 H 4.924932 7.180516 6.337261 9.863885 6.984229 42 H 7.639951 10.041079 9.638726 13.993001 10.647194 43 H 6.488301 8.720039 8.631036 13.624668 9.850632 44 H 3.342956 5.069690 4.941450 9.816853 6.063087 45 H 2.571671 3.923336 3.505830 8.053072 4.429514 46 H 2.756883 4.791191 4.174096 8.553874 5.068593 47 H 2.695082 4.494749 4.395850 9.426920 5.581225 48 H 3.437678 5.711754 5.399167 10.229293 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038231 9.086625 9.048503 7.955375 6.740420 27 C 8.739088 9.657147 9.422633 8.215975 7.123604 28 C 10.120997 11.043035 10.790857 9.565855 8.493959 29 C 10.854797 11.875910 11.752465 10.585764 9.433734 30 C 10.305447 11.423948 11.461797 10.391247 9.153574 31 C 8.942490 10.082141 10.175659 9.154066 7.887096 32 H 8.053724 8.509249 8.218748 7.431170 6.914252 33 H 9.089946 10.064582 10.129375 9.234875 8.168267 34 H 5.155048 6.041603 5.872898 4.756725 3.573813 35 H 6.798201 8.069746 8.394605 7.545758 6.169693 36 H 2.924853 4.245394 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130191 8.762006 7.500272 6.509156 42 H 11.934097 12.945611 12.796046 11.609974 10.478170 43 H 11.013425 12.183980 12.307532 11.286112 10.016420 44 H 7.009662 8.170439 8.489837 7.732972 6.498117 45 H 5.364811 6.456148 6.741681 6.029245 4.846755 46 H 6.425392 7.411059 7.280347 6.125270 4.893875 47 H 6.780589 7.934248 8.075931 7.110752 5.798496 48 H 7.825677 8.926518 8.915923 7.805349 6.523523 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533406 5.463435 6.245004 7.015332 7.070318 33 H 3.044880 3.539222 3.907247 3.884203 3.429551 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022200 4.969739 5.021726 4.065983 36 H 7.287371 8.326563 9.605333 10.008500 9.167042 37 H 8.326568 9.166220 10.530188 11.147898 10.474830 38 H 10.060552 10.676086 12.062207 12.863688 12.365115 39 H 8.191991 8.270362 9.572111 10.686447 10.632213 40 H 5.930948 6.198326 7.549150 8.540863 8.353782 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990511 4.917603 4.969247 4.035040 45 H 3.457248 4.471185 5.688341 6.113786 5.417551 46 H 3.347466 3.694234 4.800340 5.516639 5.290005 47 H 4.007619 4.731014 5.656737 5.990204 5.435516 48 H 2.667858 3.178202 3.938757 4.281080 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376318 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966565 4.925389 0.000000 35 H 2.796664 7.125225 4.720288 3.515151 0.000000 36 H 7.805769 8.861805 8.518069 5.285650 5.201921 37 H 9.093307 8.518670 9.254987 5.684068 6.805456 38 H 11.009700 9.277772 10.904857 7.065640 8.938842 39 H 9.467696 7.466574 9.520819 5.037310 8.088518 40 H 7.143592 6.520175 7.581384 2.783077 5.628326 41 H 3.371842 5.124874 4.128239 3.185748 4.516332 42 H 3.388286 7.773726 4.646216 6.937073 6.028485 43 H 2.134549 7.863578 3.942382 6.556769 4.534119 44 H 2.799702 5.165081 2.694308 3.631152 2.580014 45 H 4.099136 4.604479 3.798625 2.526106 3.094585 46 H 4.288501 7.319821 6.177242 2.624043 3.062932 47 H 4.442075 8.545882 6.759354 3.893949 2.514803 48 H 3.111719 7.776594 5.647137 3.725481 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866607 10.172112 7.449937 5.536357 42 H 11.070712 12.230983 13.937731 11.671652 9.565973 43 H 9.655840 11.097102 13.091930 11.581332 9.260933 44 H 5.955716 7.009119 8.973036 8.261392 6.070439 45 H 4.829061 5.474617 7.277588 6.601014 4.538323 46 H 5.804388 6.861022 8.438273 6.353404 4.009252 47 H 5.388522 6.968887 8.867537 7.527517 5.133030 48 H 6.710711 8.105461 9.918226 8.070858 5.680692 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966558 4.506730 0.000000 45 H 4.552395 7.169206 6.066715 1.778070 0.000000 46 H 3.522721 6.479649 6.126800 4.755432 4.377639 47 H 4.895995 6.910689 6.020165 4.915372 4.848563 48 H 3.518286 5.183631 4.622049 4.442280 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927288406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000007 -0.000005 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000026 -0.000002995 -0.000001226 2 9 -0.000000986 -0.000001315 -0.000000290 3 9 0.000001042 0.000002869 0.000000883 4 8 0.000000361 0.000000732 0.000000280 5 7 -0.000001843 0.000000792 0.000000803 6 7 -0.000002103 0.000001441 0.000001352 7 7 -0.000002936 0.000002175 0.000001600 8 7 0.000000691 -0.000000880 -0.000000393 9 7 0.000001270 0.000001216 0.000000160 10 6 -0.000002699 0.000002156 0.000001645 11 6 -0.000002548 0.000001273 0.000001225 12 6 -0.000001454 -0.000000281 0.000000303 13 6 -0.000000080 -0.000000073 -0.000000011 14 6 0.000000533 -0.000001211 -0.000000651 15 6 0.000001859 -0.000000814 -0.000000871 16 6 0.000000474 -0.000001364 -0.000000767 17 6 0.000000257 -0.000002634 -0.000001162 18 6 0.000000434 -0.000001542 -0.000000671 19 6 0.000001364 0.000000644 0.000000183 20 6 0.000000608 -0.000000907 -0.000000607 21 6 0.000000209 -0.000001348 -0.000000755 22 6 0.000000143 -0.000000779 -0.000000395 23 6 0.000000903 0.000000230 -0.000000246 24 6 0.000001416 0.000000746 -0.000000328 25 6 0.000001081 0.000000185 -0.000000256 26 6 -0.000000046 0.000000435 0.000000126 27 6 0.000000508 0.000001486 0.000000463 28 6 0.000000526 0.000001860 0.000000642 29 6 0.000000060 0.000001188 0.000000457 30 6 -0.000000450 0.000000109 0.000000166 31 6 -0.000000455 -0.000000287 0.000000006 32 1 -0.000002805 0.000002941 0.000002006 33 1 -0.000002560 0.000000806 0.000001075 34 1 0.000000480 0.000000590 0.000000075 35 1 0.000000133 -0.000001756 -0.000000748 36 1 0.000000011 -0.000003312 -0.000001400 37 1 -0.000000235 -0.000002281 -0.000000845 38 1 0.000000056 -0.000001282 -0.000000508 39 1 0.000001854 0.000001519 0.000000125 40 1 0.000001536 0.000000538 -0.000000174 41 1 0.000000846 0.000002032 0.000000580 42 1 0.000000108 0.000001491 0.000000577 43 1 -0.000000815 -0.000000471 0.000000025 44 1 -0.000001841 -0.000000912 0.000000170 45 1 -0.000001461 -0.000000557 0.000000189 46 1 0.000002291 -0.000000209 -0.000000716 47 1 0.000002294 -0.000001623 -0.000001300 48 1 0.000001941 -0.000000622 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000057 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 69 DE= 1.36D-11 DEPred=-1.30D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00219 0.00356 0.00364 0.00556 Eigenvalues --- 0.00711 0.00818 0.01004 0.01271 0.01606 Eigenvalues --- 0.01748 0.01786 0.01854 0.02020 0.02080 Eigenvalues --- 0.02109 0.02137 0.02152 0.02168 0.02196 Eigenvalues --- 0.02203 0.02208 0.02211 0.02221 0.02234 Eigenvalues --- 0.02245 0.02266 0.02269 0.02295 0.02370 Eigenvalues --- 0.02437 0.02492 0.03218 0.04127 0.04487 Eigenvalues --- 0.04850 0.04990 0.05094 0.05442 0.05558 Eigenvalues --- 0.05665 0.05914 0.06657 0.06892 0.07426 Eigenvalues --- 0.07900 0.08442 0.08555 0.09424 0.12768 Eigenvalues --- 0.14400 0.15289 0.15793 0.15936 0.15937 Eigenvalues --- 0.15969 0.15994 0.15997 0.16003 0.16010 Eigenvalues --- 0.16012 0.16025 0.16289 0.17339 0.17917 Eigenvalues --- 0.18113 0.19490 0.21369 0.21821 0.22040 Eigenvalues --- 0.22137 0.22919 0.23024 0.23417 0.23908 Eigenvalues --- 0.24376 0.24629 0.24781 0.24898 0.25089 Eigenvalues --- 0.25189 0.25277 0.25827 0.26009 0.27664 Eigenvalues --- 0.29155 0.29793 0.30286 0.30541 0.30934 Eigenvalues --- 0.33285 0.33597 0.34170 0.34544 0.34570 Eigenvalues --- 0.34640 0.34715 0.34953 0.35370 0.35471 Eigenvalues --- 0.35492 0.35506 0.35556 0.35577 0.35602 Eigenvalues --- 0.35830 0.35947 0.36118 0.36512 0.37842 Eigenvalues --- 0.38378 0.39109 0.39337 0.42078 0.42528 Eigenvalues --- 0.42799 0.43786 0.45485 0.45830 0.45936 Eigenvalues --- 0.46680 0.46950 0.47351 0.47551 0.48026 Eigenvalues --- 0.48536 0.49670 0.50147 0.50522 0.52069 Eigenvalues --- 0.53463 0.53610 0.54197 0.56259 0.60437 Eigenvalues --- 0.64997 0.67581 1.30145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-6.75373030D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44568074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -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 0.000217 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.179587D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947581 6.664990 2 9 0 -2.011445 10.803142 2.889693 3 9 0 2.350540 9.529334 -0.057309 4 8 0 1.107036 8.410718 4.442331 5 7 0 1.134109 11.170811 5.057470 6 7 0 2.182729 10.901583 5.860802 7 7 0 2.701553 12.555833 4.412608 8 7 0 -0.483066 7.355950 6.490685 9 7 0 3.712671 4.224796 12.039273 10 6 0 3.095422 11.756259 5.439166 11 6 0 1.462031 12.153140 4.199039 12 6 0 -0.086773 10.392993 5.137940 13 6 0 -0.044982 9.172839 4.182743 14 6 0 -1.330235 8.307985 4.366150 15 6 0 -1.303558 7.079394 3.447008 16 6 0 -1.463252 7.860881 5.798784 17 6 0 -2.194678 7.256020 8.035873 18 6 0 -0.875992 7.013167 7.769693 19 6 0 2.938060 4.698125 11.320429 20 6 0 0.107475 6.424418 8.696820 21 6 0 -0.142958 6.372021 10.074308 22 6 0 0.779629 5.803782 10.938394 23 6 0 1.975751 5.285648 10.427627 24 6 0 2.242357 5.340087 9.055280 25 6 0 1.310134 5.907416 8.199250 26 6 0 0.061131 9.664457 2.744143 27 6 0 1.175354 9.353125 1.965879 28 6 0 1.265926 9.842401 0.671863 29 6 0 0.286743 10.640908 0.103426 30 6 0 -0.829757 10.957541 0.870855 31 6 0 -0.920162 10.467476 2.162838 32 1 0 4.075872 11.809082 5.890743 33 1 0 0.774298 12.537269 3.457997 34 1 0 0.973671 7.975190 5.303834 35 1 0 -2.195487 8.928270 4.118783 36 1 0 -2.751189 7.051542 8.938438 37 1 0 -1.057019 6.792629 10.479377 38 1 0 0.584446 5.766350 12.004033 39 1 0 3.171311 4.937267 8.667801 40 1 0 1.505745 5.947070 7.133979 41 1 0 1.965652 8.736313 2.373705 42 1 0 0.400121 11.002499 -0.911424 43 1 0 -1.629021 11.578344 0.483615 44 1 0 -0.935071 11.038180 4.903721 45 1 0 -0.171296 10.052985 6.171620 46 1 0 -0.415634 6.478955 3.655611 47 1 0 -2.191427 6.465217 3.611243 48 1 0 -1.283097 7.386017 2.398832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828314 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660486 4.226027 4.800454 0.000000 5 N 5.455260 3.837831 5.507732 2.827939 0.000000 6 N 5.987626 5.140843 6.077438 3.061631 1.348120 7 N 7.641773 5.253908 5.409534 4.441322 2.188839 8 N 2.555508 5.214041 7.458494 2.799413 4.384349 9 N 9.343821 12.639420 13.278585 9.056754 10.180455 10 C 7.260405 5.786910 5.977063 4.017462 2.082112 11 C 6.583980 3.949926 5.078415 3.767086 1.345143 12 C 4.072439 2.987842 5.803190 2.416292 1.449838 13 C 4.022163 2.863013 4.882996 1.405475 2.479374 14 C 2.842634 2.978218 5.882753 2.440625 3.840142 15 C 3.723304 3.831189 5.624489 2.928149 5.027475 16 C 1.734116 4.173755 7.184884 2.957814 4.272173 17 C 1.716956 6.252905 9.556493 5.014797 5.939469 18 C 2.539531 6.282322 8.831963 4.117874 5.355620 19 C 8.188706 11.525891 12.374922 8.027716 9.185562 20 C 3.984513 7.575340 9.555450 4.800540 6.068533 21 C 4.696661 8.645506 10.901184 6.118655 7.058891 22 C 6.071683 9.877514 11.715501 7.007292 7.969687 23 C 6.755358 10.156817 11.317386 6.807680 8.011373 24 C 6.293531 9.271152 10.029993 5.656591 7.155979 25 C 4.977563 7.949366 9.075875 4.519094 6.132299 26 C 5.240825 2.369253 3.620467 2.355764 2.961734 27 C 6.417429 3.621003 2.346359 2.650587 3.586589 28 C 7.575748 4.072216 1.343909 4.036259 4.584277 29 C 7.801868 3.615421 2.349614 4.946992 5.053849 30 C 6.868967 2.344340 3.607707 4.795093 4.629255 31 C 5.549103 1.353472 4.062838 3.679113 3.618508 32 H 8.065777 6.861023 6.599495 4.739278 3.123412 33 H 6.731838 3.330244 4.887697 4.255356 2.134242 34 H 4.165466 4.768260 5.749172 0.974504 3.209116 35 H 2.834438 2.249373 6.202208 3.358453 4.122661 36 H 2.452821 7.156050 10.634404 6.078506 6.864826 37 H 4.417729 8.637040 11.407137 6.614172 7.305244 38 H 6.771094 10.732154 12.757551 8.027772 8.818450 39 H 7.120628 9.729131 9.893851 5.846425 7.486103 40 H 4.918528 7.346157 8.078423 3.670627 5.633602 41 H 6.582485 4.511688 2.585894 2.263282 3.717639 42 H 8.834327 4.505982 2.589182 5.989971 6.016208 43 H 7.291873 2.556638 4.508652 5.761189 5.359210 44 H 4.094690 2.295677 6.138702 3.359559 2.079119 45 H 3.531276 3.836656 6.740432 2.705848 2.048157 46 H 4.207427 4.672455 5.544574 2.582472 5.136187 47 H 3.481112 4.401207 6.593675 3.918615 5.940823 48 H 4.619266 3.528198 4.881573 3.307361 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480483 6.441971 0.000000 9 N 9.224625 11.339954 7.628575 0.000000 10 C 1.319566 1.359512 5.768360 10.033211 0.000000 11 C 2.201648 1.320677 5.661102 11.375117 2.088874 12 C 2.435536 3.602603 3.348223 10.005539 3.474996 13 C 3.281331 4.363593 2.969780 10.016393 4.256148 14 C 4.615372 5.856765 2.477441 10.048888 5.712128 15 C 5.708742 6.853079 3.164437 10.350763 6.722558 16 C 4.747935 6.427259 1.301709 8.885662 6.007062 17 C 6.097767 8.073980 2.308075 7.753212 7.414863 18 C 5.302775 7.402027 1.381215 6.860039 6.610628 19 C 8.298250 10.465061 6.488033 1.157928 9.188649 20 C 5.691633 7.916942 2.466480 5.385885 6.925941 21 C 6.609038 8.853566 3.731775 4.830894 7.807795 22 C 7.330635 9.584877 4.877063 3.508257 8.428308 23 C 7.241372 9.463765 5.082465 2.596092 8.246649 24 C 6.413929 8.592570 4.250739 3.508548 7.414261 25 C 5.583142 7.776642 2.869322 4.832098 6.709268 26 C 3.968025 4.256250 4.434177 11.372031 4.565710 27 C 4.310794 4.309652 5.216601 11.584947 4.639551 28 C 5.374707 4.839102 6.565066 12.913638 5.453172 29 C 6.067132 5.297858 7.223616 13.977407 6.132113 30 C 5.829046 5.250591 6.683872 13.809311 6.075726 31 C 4.846784 4.747580 5.348168 12.568936 5.340431 32 H 2.099629 2.152039 6.401111 9.770247 1.080738 33 H 3.229956 2.150800 6.133859 12.303232 3.150020 34 H 3.214936 4.976158 1.978422 8.181303 4.337813 35 H 5.108558 6.101356 3.321219 10.943635 6.142853 36 H 6.974110 8.972890 3.350902 7.706306 8.280225 37 H 6.979306 9.173172 4.068958 5.637107 8.202689 38 H 8.164828 10.402353 5.836387 3.487610 9.234797 39 H 6.665554 8.738987 4.893295 3.488195 7.545097 40 H 5.160086 7.246487 2.520742 5.647889 6.256687 41 H 4.110396 4.391743 4.985092 10.808749 4.448989 42 H 7.003636 6.004561 8.298707 14.987688 6.939942 43 H 6.625827 5.928435 7.431468 14.701754 6.849051 44 H 3.264252 3.971083 4.035044 10.905953 4.128827 45 H 2.521539 4.196622 2.733679 9.136866 3.756205 46 H 5.583368 6.871560 2.968385 9.613007 6.584718 47 H 6.623828 7.853601 3.464547 10.531360 7.699818 48 H 6.029626 6.830793 4.169437 11.308806 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339693 1.550137 0.000000 14 C 4.754987 2.547375 1.559964 0.000000 15 C 5.827258 3.914046 2.551045 1.534591 0.000000 16 C 5.435067 2.956856 2.518791 1.506664 2.483360 17 C 7.216274 4.762549 4.810613 3.914174 4.677925 18 C 6.680962 4.355711 4.268603 3.669741 4.344285 19 C 10.414899 8.933326 8.936899 8.922524 9.254865 20 C 7.408314 5.334130 5.287149 4.936551 5.475449 21 C 8.397387 6.367032 6.524164 6.143342 6.765240 22 C 9.284338 7.446930 7.594033 7.342816 7.879576 23 C 9.285563 7.636739 7.628381 7.536947 7.918361 24 C 8.402956 6.804576 6.607837 6.599982 6.859403 25 C 7.418479 5.607439 5.350855 5.237073 5.548759 26 C 3.205119 2.506572 1.523982 2.531171 3.006484 27 C 3.592947 3.568790 2.536968 3.623754 3.675405 28 C 4.221249 4.698807 3.806976 4.768882 4.683789 29 C 4.521305 5.054435 4.348115 5.121325 5.137410 30 C 4.214091 4.367924 3.843129 4.414490 4.679859 31 C 3.558429 3.090520 2.553829 3.112257 3.643513 32 H 3.132476 4.460901 5.181552 6.618766 7.568359 33 H 1.081515 2.856847 3.537777 4.810473 5.840035 34 H 4.349061 2.645342 1.931025 2.509579 3.071811 35 H 4.876850 2.762384 2.165312 1.092980 2.159899 36 H 8.138761 5.719108 5.868568 4.950109 5.679104 37 H 8.632690 6.514211 6.807145 6.304165 7.042530 38 H 10.123200 8.306599 8.554117 8.274247 8.860661 39 H 8.657961 7.269111 6.957036 7.080244 7.202072 40 H 6.865209 5.127038 4.638979 4.612763 4.771593 41 H 3.906429 3.820737 2.739676 3.875071 3.819044 42 H 5.344947 6.099456 5.431051 6.173113 6.106489 43 H 4.867173 5.044435 4.688197 5.085135 5.397053 44 H 2.736021 1.091207 2.188965 2.810534 4.234358 45 H 3.312021 1.091441 2.178587 2.765482 4.189006 46 H 6.001443 4.198231 2.769884 2.164881 1.091995 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239788 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737127 6.608792 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715929 3.024272 2.501930 3.721213 1.401048 22 C 5.973086 4.402286 3.774169 2.455047 2.421081 23 C 6.315438 5.195704 4.263962 1.438164 2.789794 24 C 5.539919 4.939359 3.765106 2.454999 2.421154 25 C 4.155710 3.758874 2.487237 3.722135 1.400448 26 C 3.861018 6.236317 5.758793 10.319586 6.777490 27 C 4.886736 7.252572 6.585414 10.596403 7.417766 28 C 6.136786 8.537786 7.935462 11.943683 8.799122 29 C 6.574811 8.974333 8.560614 12.967934 9.573785 30 C 5.854495 8.179350 7.946962 12.750308 9.092489 31 C 4.506593 6.813984 6.585668 11.490551 7.752114 32 H 6.802840 8.040632 7.145083 9.018970 7.253747 33 H 5.688103 7.593639 7.199297 11.311582 8.078172 34 H 2.489304 4.244960 3.229118 7.127230 3.829823 35 H 2.120823 4.259110 4.328722 9.803629 5.703625 36 H 3.488731 1.079879 2.209933 6.601515 2.936600 37 H 4.818106 2.734906 2.724664 4.588570 2.160818 38 H 6.861869 5.068426 4.649415 2.673559 3.405615 39 H 6.185301 5.879608 4.636444 2.673580 3.405811 40 H 3.776289 4.027393 2.685771 4.597581 2.150696 41 H 4.924929 7.180513 6.337260 9.863894 6.984230 42 H 7.639948 10.041076 9.638725 13.993016 10.647198 43 H 6.488300 8.720038 8.631039 13.624690 9.850640 44 H 3.342954 5.069687 4.941459 9.816903 6.063110 45 H 2.571668 3.923331 3.505842 8.053127 4.429542 46 H 2.756885 4.791193 4.174085 8.553833 5.068570 47 H 2.695080 4.494745 4.395831 9.426866 5.581193 48 H 3.437677 5.711752 5.399157 10.229263 6.520967 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038228 9.086627 9.048518 7.955399 6.740442 27 C 8.739081 9.657145 9.422642 8.215995 7.123622 28 C 10.120991 11.043033 10.790866 9.565872 8.493975 29 C 10.854793 11.875911 11.752476 10.585784 9.433750 30 C 10.305447 11.423953 11.461813 10.391270 9.153594 31 C 8.942491 10.082148 10.175677 9.154092 7.887118 32 H 8.053718 8.509267 8.218821 7.431283 6.914345 33 H 9.089951 10.064602 10.129425 9.234944 8.168326 34 H 5.155040 6.041600 5.872909 4.756751 3.573840 35 H 6.798203 8.069748 8.394608 7.545762 6.169696 36 H 2.924861 4.245398 5.261181 5.279984 4.283662 37 H 1.084665 2.135835 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392124 2.145325 1.083807 41 H 8.326788 9.130185 8.762012 7.500290 6.509173 42 H 11.934092 12.945612 12.796057 11.609992 10.478185 43 H 11.013427 12.183988 12.307550 11.286135 10.016440 44 H 7.009668 8.170459 8.489880 7.733030 6.498169 45 H 5.364818 6.456169 6.741729 6.029313 4.846819 46 H 6.425376 7.411034 7.280310 6.125223 4.893831 47 H 6.780569 7.934217 8.075881 7.110688 5.798437 48 H 7.825665 8.926500 8.915895 7.805315 6.523492 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533412 5.463450 6.245025 7.015352 7.070332 33 H 3.044872 3.539214 3.907244 3.884205 3.429554 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742978 4.022196 4.969735 5.021722 4.065980 36 H 7.287370 8.326560 9.605330 10.008498 9.167041 37 H 8.326554 9.166203 10.530171 11.147884 10.474820 38 H 10.060550 10.676079 12.062200 12.863685 12.365116 39 H 8.192025 8.270393 9.572139 10.686476 10.632244 40 H 5.930981 6.198357 7.549176 8.540888 8.353809 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410215 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990516 4.917610 4.969254 4.035047 45 H 3.457250 4.471188 5.688345 6.113791 5.417555 46 H 3.347462 3.694224 4.800329 5.516630 5.290000 47 H 4.007620 4.731009 5.656731 5.990201 5.435518 48 H 2.667860 3.178198 3.938751 4.281075 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376326 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434405 4.966572 4.925386 0.000000 35 H 2.796664 7.125227 4.720289 3.515148 0.000000 36 H 7.805769 8.861794 8.518069 5.285646 5.201922 37 H 9.093297 8.518623 9.254966 5.684048 6.805456 38 H 11.009702 9.277768 10.904866 7.065631 8.938844 39 H 9.467729 7.466734 9.520912 5.037348 8.088522 40 H 7.143622 6.520304 7.581463 2.783129 5.628329 41 H 3.371841 5.124889 4.128230 3.185747 4.516328 42 H 3.388286 7.773750 4.646220 6.937073 6.028481 43 H 2.134549 7.863592 3.942389 6.556770 4.534117 44 H 2.799707 5.165080 2.694314 3.631156 2.580018 45 H 4.099138 4.604476 3.798627 2.526110 3.094588 46 H 4.288499 7.319815 6.177229 2.624028 3.062932 47 H 4.442079 8.545879 6.759351 3.893934 2.514805 48 H 3.111721 7.776599 5.647132 3.725474 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304721 0.000000 38 H 4.709145 2.464190 0.000000 39 H 6.294395 4.960136 4.302289 0.000000 40 H 4.753674 4.298187 4.959725 2.479198 0.000000 41 H 8.257286 8.866587 10.172100 7.449967 5.536389 42 H 11.070709 12.230969 13.937728 11.671679 9.565996 43 H 9.655840 11.097095 13.091934 11.581364 9.260958 44 H 5.955713 7.009103 8.973046 8.261465 6.070505 45 H 4.829057 5.474596 7.277597 6.601099 4.538407 46 H 5.804390 6.861017 8.438253 6.353347 4.009195 47 H 5.388518 6.968884 8.867514 7.527441 5.132955 48 H 6.710709 8.105456 9.918211 8.070817 5.680653 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484837 5.966566 4.506737 0.000000 45 H 4.552398 7.169212 6.066720 1.778070 0.000000 46 H 3.522708 6.479638 6.126797 4.755431 4.377635 47 H 4.895986 6.910685 6.020168 4.915376 4.848561 48 H 3.518281 5.183624 4.622048 4.442284 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722489 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8913233088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000022 0.000016 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3039 802. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2586 452. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000095 -0.000002906 -0.000001325 2 9 -0.000000834 -0.000001384 -0.000000212 3 9 0.000001202 0.000002878 0.000000794 4 8 0.000000868 0.000000737 0.000000247 5 7 -0.000002164 0.000000953 0.000000915 6 7 -0.000001777 0.000000882 0.000000779 7 7 -0.000002628 0.000001870 0.000001724 8 7 0.000000214 -0.000000850 -0.000000740 9 7 0.000001191 0.000001339 0.000000059 10 6 -0.000002839 0.000002890 0.000001851 11 6 -0.000002625 0.000001024 0.000001345 12 6 -0.000001511 -0.000000621 0.000000253 13 6 -0.000000496 0.000000432 0.000000054 14 6 0.000000707 -0.000000794 -0.000000509 15 6 0.000001724 -0.000000852 -0.000000783 16 6 0.000000582 -0.000001948 -0.000000660 17 6 -0.000000017 -0.000002681 -0.000001059 18 6 0.000000559 -0.000001471 -0.000000858 19 6 0.000001139 0.000000777 0.000000018 20 6 0.000000665 -0.000000936 -0.000000485 21 6 0.000000154 -0.000001582 -0.000000545 22 6 0.000000564 -0.000000978 -0.000000558 23 6 0.000000953 0.000000220 -0.000000227 24 6 0.000001285 0.000000721 0.000000172 25 6 0.000001355 0.000000190 -0.000000309 26 6 -0.000000085 0.000000341 0.000000168 27 6 0.000000696 0.000001386 0.000000382 28 6 0.000000191 0.000001894 0.000000851 29 6 0.000000224 0.000001195 0.000000276 30 6 -0.000000312 0.000000046 0.000000203 31 6 -0.000000715 -0.000000180 0.000000156 32 1 -0.000002830 0.000002928 0.000001951 33 1 -0.000002556 0.000000882 0.000000976 34 1 0.000000521 0.000000570 0.000000115 35 1 0.000000075 -0.000001651 -0.000000785 36 1 0.000000075 -0.000003237 -0.000001306 37 1 -0.000000314 -0.000002245 -0.000000858 38 1 0.000000046 -0.000001298 -0.000000544 39 1 0.000001843 0.000001624 0.000000141 40 1 0.000001549 0.000000609 -0.000000204 41 1 0.000000850 0.000002043 0.000000593 42 1 0.000000110 0.000001501 0.000000641 43 1 -0.000000830 -0.000000453 0.000000068 44 1 -0.000001939 -0.000000838 0.000000036 45 1 -0.000001457 -0.000000542 0.000000143 46 1 0.000002252 -0.000000191 -0.000000726 47 1 0.000002277 -0.000001644 -0.000001358 48 1 0.000001965 -0.000000648 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003237 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000454 RMS 0.000000098 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 58 70 DE= 2.23D-11 DEPred=-2.18D-11 R=-1.02D+00 Trust test=-1.02D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00220 0.00362 0.00425 0.00529 Eigenvalues --- 0.00719 0.00844 0.00988 0.01309 0.01625 Eigenvalues --- 0.01760 0.01832 0.01852 0.02022 0.02081 Eigenvalues --- 0.02107 0.02144 0.02154 0.02170 0.02195 Eigenvalues --- 0.02205 0.02210 0.02218 0.02223 0.02234 Eigenvalues --- 0.02247 0.02266 0.02269 0.02296 0.02374 Eigenvalues --- 0.02463 0.02494 0.03281 0.04162 0.04484 Eigenvalues --- 0.04913 0.05024 0.05128 0.05438 0.05565 Eigenvalues --- 0.05664 0.05929 0.06718 0.06947 0.07852 Eigenvalues --- 0.08060 0.08407 0.08494 0.09433 0.12783 Eigenvalues --- 0.14186 0.15300 0.15816 0.15925 0.15935 Eigenvalues --- 0.15989 0.15994 0.15997 0.16003 0.16012 Eigenvalues --- 0.16022 0.16030 0.16327 0.17252 0.18019 Eigenvalues --- 0.18311 0.19704 0.21575 0.21769 0.22032 Eigenvalues --- 0.22163 0.22923 0.23009 0.23435 0.23977 Eigenvalues --- 0.24427 0.24639 0.24752 0.24944 0.25088 Eigenvalues --- 0.25200 0.25269 0.25782 0.26034 0.27802 Eigenvalues --- 0.29359 0.29896 0.30438 0.30642 0.31029 Eigenvalues --- 0.33342 0.33823 0.34085 0.34561 0.34576 Eigenvalues --- 0.34691 0.34752 0.34965 0.35376 0.35477 Eigenvalues --- 0.35498 0.35510 0.35558 0.35599 0.35635 Eigenvalues --- 0.35836 0.35950 0.36130 0.36722 0.38041 Eigenvalues --- 0.38317 0.39030 0.39608 0.42020 0.42525 Eigenvalues --- 0.42757 0.43802 0.45521 0.45826 0.45936 Eigenvalues --- 0.46747 0.46983 0.47347 0.47557 0.48052 Eigenvalues --- 0.48655 0.49993 0.50536 0.51568 0.52207 Eigenvalues --- 0.53450 0.53614 0.54224 0.56191 0.60476 Eigenvalues --- 0.64994 0.67862 1.30246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.73099868D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57817594D-03 Quartic linear search produced a step of -0.70020. Iteration 1 RMS(Cart)= 0.00002823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86863 0.00000 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1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91955 0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 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0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 0.00000 0.02603 D103 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D105 -0.01954 -0.00000 -0.00000 0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 0.00000 -0.00000 3.10940 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13605 0.00000 0.00000 -0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.757377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947552 6.664979 2 9 0 -2.011439 10.803153 2.889705 3 9 0 2.350531 9.529337 -0.057314 4 8 0 1.107029 8.410697 4.442320 5 7 0 1.134125 11.170787 5.057472 6 7 0 2.182748 10.901544 5.860794 7 7 0 2.701574 12.555807 4.412615 8 7 0 -0.483072 7.355948 6.490682 9 7 0 3.712688 4.224856 12.039288 10 6 0 3.095443 11.756221 5.439164 11 6 0 1.462048 12.153124 4.199049 12 6 0 -0.086763 10.392978 5.137942 13 6 0 -0.044985 9.172828 4.182740 14 6 0 -1.330245 8.307985 4.366147 15 6 0 -1.303585 7.079400 3.446996 16 6 0 -1.463260 7.860872 5.798779 17 6 0 -2.194689 7.255995 8.035863 18 6 0 -0.875999 7.013156 7.769688 19 6 0 2.938073 4.698171 11.320440 20 6 0 0.107472 6.424420 8.696818 21 6 0 -0.142977 6.371998 10.074302 22 6 0 0.779616 5.803773 10.938392 23 6 0 1.975759 5.285678 10.427634 24 6 0 2.242379 5.340142 9.055290 25 6 0 1.310151 5.907457 8.199256 26 6 0 0.061128 9.664454 2.744142 27 6 0 1.175347 9.353120 1.965874 28 6 0 1.265920 9.842405 0.671862 29 6 0 0.286742 10.640922 0.103432 30 6 0 -0.829755 10.957558 0.870865 31 6 0 -0.920161 10.467484 2.162846 32 1 0 4.075896 11.809033 5.890735 33 1 0 0.774314 12.537265 3.458014 34 1 0 0.973666 7.975174 5.303826 35 1 0 -2.195492 8.928281 4.118789 36 1 0 -2.751200 7.051510 8.938427 37 1 0 -1.057053 6.792575 10.479366 38 1 0 0.584421 5.766323 12.004029 39 1 0 3.171349 4.937353 8.667818 40 1 0 1.505775 5.947130 7.133989 41 1 0 1.965643 8.736300 2.373695 42 1 0 0.400120 11.002521 -0.911415 43 1 0 -1.629015 11.578369 0.483632 44 1 0 -0.935056 11.038174 4.903727 45 1 0 -0.171286 10.052967 6.171621 46 1 0 -0.415668 6.478949 3.655594 47 1 0 -2.191461 6.465234 3.611228 48 1 0 -1.283121 7.386030 2.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828322 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660492 4.226026 4.800454 0.000000 5 N 5.455281 3.837830 5.507725 2.827940 0.000000 6 N 5.987648 5.140842 6.077426 3.061627 1.348120 7 N 7.641794 5.253908 5.409530 4.441328 2.188839 8 N 2.555507 5.214034 7.458497 2.799411 4.384338 9 N 9.343822 12.639402 13.278583 9.056746 10.180408 10 C 7.260427 5.786910 5.977054 4.017464 2.082112 11 C 6.584000 3.949926 5.078414 3.767092 1.345142 12 C 4.072459 2.987840 5.803186 2.416293 1.449838 13 C 4.022172 2.863012 4.882997 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723291 3.831183 5.624495 2.928152 5.027475 16 C 1.734116 4.173754 7.184887 2.957816 4.272176 17 C 1.716956 6.252908 9.556497 5.014801 5.939480 18 C 2.539531 6.282319 8.831966 4.117875 5.355615 19 C 8.188707 11.525873 12.374921 8.027709 9.185519 20 C 3.984513 7.575332 9.555452 4.800538 6.068514 21 C 4.696660 8.645503 10.901194 6.118663 7.058892 22 C 6.071682 9.877507 11.715509 7.007296 7.969676 23 C 6.755359 10.156803 11.317386 6.807673 8.011336 24 C 6.293533 9.271132 10.029986 5.656573 7.155921 25 C 4.977566 7.949348 9.075867 4.519075 6.132246 26 C 5.240831 2.369252 3.620467 2.355764 2.961732 27 C 6.417434 3.621003 2.346359 2.650587 3.586584 28 C 7.575752 4.072216 1.343909 4.036259 4.584271 29 C 7.801874 3.615422 2.349614 4.946992 5.053843 30 C 6.868974 2.344340 3.607707 4.795093 4.629251 31 C 5.549110 1.353472 4.062838 3.679113 3.618506 32 H 8.065799 6.861022 6.599484 4.739279 3.123412 33 H 6.731858 3.330247 4.887701 4.255364 2.134242 34 H 4.165473 4.768259 5.749174 0.974504 3.209109 35 H 2.834439 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156053 10.634408 6.078511 6.864839 37 H 4.417726 8.637045 11.407153 6.614189 7.305269 38 H 6.771092 10.732150 12.757563 8.027781 8.818450 39 H 7.120631 9.729105 9.893836 5.846398 7.486026 40 H 4.918533 7.346135 8.078407 3.670591 5.633528 41 H 6.582489 4.511688 2.585895 2.263282 3.717635 42 H 8.834333 4.505982 2.589182 5.989971 6.016202 43 H 7.291880 2.556638 4.508652 5.761189 5.359205 44 H 4.094713 2.295674 6.138696 3.359559 2.079119 45 H 3.531299 3.836654 6.740429 2.705850 2.048157 46 H 4.207410 4.672452 5.544584 2.582478 5.136192 47 H 3.481092 4.401198 6.593681 3.918619 5.940823 48 H 4.619256 3.528192 4.881578 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480470 6.441961 0.000000 9 N 9.224569 11.339895 7.628576 0.000000 10 C 1.319566 1.359512 5.768350 10.033149 0.000000 11 C 2.201648 1.320678 5.661092 11.375067 2.088874 12 C 2.435536 3.602604 3.348211 10.005505 3.474997 13 C 3.281328 4.363596 2.969776 10.016380 4.256149 14 C 4.615370 5.856766 2.477442 10.048890 5.712128 15 C 5.708741 6.853083 3.164449 10.350792 6.722561 16 C 4.747938 6.427263 1.301709 8.885663 6.007066 17 C 6.097780 8.073991 2.308075 7.753213 7.414876 18 C 5.302770 7.402023 1.381215 6.860040 6.610624 19 C 8.298198 10.465009 6.488034 1.157928 9.188593 20 C 5.691612 7.916923 2.466481 5.385886 6.925921 21 C 6.609042 8.853568 3.731777 4.830894 7.807799 22 C 7.330625 9.584866 4.877064 3.508256 8.428298 23 C 7.241328 9.463722 5.082466 2.596092 8.246602 24 C 6.413857 8.592503 4.250738 3.508549 7.414186 25 C 5.583076 7.776585 2.869321 4.832098 6.709204 26 C 3.968020 4.256252 4.434175 11.372020 4.565709 27 C 4.310785 4.309653 5.216601 11.584940 4.639547 28 C 5.374696 4.839100 6.565066 12.913632 5.453165 29 C 6.067123 5.297854 7.223616 13.977399 6.132106 30 C 5.829039 5.250588 6.683870 13.809298 6.075722 31 C 4.846779 4.747580 5.348165 12.568922 5.340428 32 H 2.099629 2.152039 6.401101 9.770177 1.080738 33 H 3.229956 2.150799 6.133852 12.303188 3.150019 34 H 3.214924 4.976155 1.978422 8.181294 4.337806 35 H 5.108555 6.101355 3.321217 10.943633 6.142851 36 H 6.974126 8.972904 3.350902 7.706307 8.280240 37 H 6.979338 9.173200 4.068962 5.637106 8.202722 38 H 8.164832 10.402355 5.836390 3.487609 9.234801 39 H 6.665455 8.738895 4.893293 3.488196 7.544994 40 H 5.159994 7.246407 2.520739 5.647889 6.256597 41 H 4.110386 4.391744 4.985094 10.808746 4.448985 42 H 7.003625 6.004555 8.298708 14.987680 6.939934 43 H 6.625821 5.928432 7.431465 14.701739 6.849046 44 H 3.264253 3.971081 4.035034 10.905918 4.128826 45 H 2.521542 4.196621 2.733665 9.136829 3.756206 46 H 5.583370 6.871570 2.968399 9.613042 6.584726 47 H 6.623829 7.853604 3.464566 10.531404 7.699821 48 H 6.029621 6.830794 4.169447 11.308833 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827262 3.914045 2.551046 1.534591 0.000000 16 C 5.435070 2.956858 2.518793 1.506664 2.483360 17 C 7.216283 4.762559 4.810617 3.914175 4.677922 18 C 6.680957 4.355706 4.268602 3.669742 4.344293 19 C 10.414854 8.933294 8.936887 8.922526 9.254892 20 C 7.408296 5.334115 5.287144 4.936553 5.475464 21 C 8.397388 6.367032 6.524167 6.143345 6.765250 22 C 9.284326 7.446921 7.594033 7.342819 7.879591 23 C 9.285525 7.636711 7.628371 7.536950 7.918386 24 C 8.402899 6.804534 6.607818 6.599984 6.859434 25 C 7.418429 5.607398 5.350836 5.237074 5.548787 26 C 3.205123 2.506571 1.523981 2.531171 3.006484 27 C 3.592950 3.568787 2.536969 3.623756 3.675409 28 C 4.221248 4.698803 3.806976 4.768884 4.683793 29 C 4.521303 5.054431 4.348115 5.121327 5.137412 30 C 4.214089 4.367921 3.843129 4.414490 4.679858 31 C 3.558430 3.090518 2.553828 3.112257 3.643510 32 H 3.132476 4.460902 5.181552 6.618766 7.568362 33 H 1.081515 2.856847 3.537783 4.810476 5.840040 34 H 4.349058 2.645336 1.931025 2.509583 3.071823 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138773 5.719119 5.868573 4.950109 5.679100 37 H 8.632713 6.514229 6.807157 6.304169 7.042533 38 H 10.123199 8.306598 8.554121 8.274250 8.860674 39 H 8.657884 7.269055 6.957009 7.080245 7.202109 40 H 6.865140 5.126982 4.638950 4.612764 4.771630 41 H 3.906432 3.820735 2.739676 3.875074 3.819050 42 H 5.344944 6.099452 5.431050 6.173115 6.106491 43 H 4.867170 5.044432 4.688196 5.085135 5.397050 44 H 2.736018 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189007 46 H 6.001451 4.198233 2.769887 2.164881 1.091995 47 H 6.785702 4.710391 3.502150 2.169638 1.092015 48 H 5.788087 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454999 2.421154 25 C 4.155711 3.758877 2.487238 3.722135 1.400448 26 C 3.861019 6.236321 5.758793 10.319577 6.777486 27 C 4.886738 7.252575 6.585416 10.596398 7.417766 28 C 6.136788 8.537789 7.935464 11.943678 8.799122 29 C 6.574813 8.974336 8.560615 12.967927 9.573783 30 C 5.854496 8.179353 7.946961 12.750296 9.092484 31 C 4.506594 6.813987 6.585667 11.490538 7.752109 32 H 6.802844 8.040645 7.145079 9.018907 7.253727 33 H 5.688108 7.593649 7.199294 11.311542 8.078157 34 H 2.489308 4.244965 3.229120 7.127222 3.829821 35 H 2.120823 4.259109 4.328721 9.803627 5.703623 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818107 2.734900 2.724664 4.588569 2.160818 38 H 6.861870 5.068423 4.649415 2.673559 3.405615 39 H 6.185301 5.879611 4.636445 2.673580 3.405811 40 H 3.776290 4.027399 2.685772 4.597581 2.150696 41 H 4.924932 7.180517 6.337262 9.863892 6.984231 42 H 7.639950 10.041080 9.638727 13.993009 10.647197 43 H 6.488301 8.720041 8.631038 13.624677 9.850635 44 H 3.342957 5.069698 4.941456 9.816872 6.063096 45 H 2.571671 3.923343 3.505836 8.053092 4.429524 46 H 2.756883 4.791188 4.174093 8.553865 5.068589 47 H 2.695081 4.494743 4.395845 9.426907 5.581217 48 H 3.437677 5.711750 5.399164 10.229287 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038232 9.086628 9.048510 7.955383 6.740427 27 C 8.739089 9.657150 9.422638 8.215982 7.123610 28 C 10.120998 11.043037 10.790862 9.565862 8.493964 29 C 10.854798 11.875913 11.752471 10.585772 9.433739 30 C 10.305449 11.423951 11.461804 10.391255 9.153580 31 C 8.942492 10.082145 10.175666 9.154075 7.887103 32 H 8.053724 8.509257 8.218770 7.431201 6.914276 33 H 9.089951 10.064591 10.129392 9.234895 8.168283 34 H 5.155047 6.041604 5.872903 4.756734 3.573821 35 H 6.798201 8.069746 8.394606 7.545759 6.169694 36 H 2.924856 4.245395 5.261183 5.279988 4.283668 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130193 8.762011 7.500280 6.509162 42 H 11.934097 12.945614 12.796052 11.609981 10.478176 43 H 11.013427 12.183984 12.307539 11.286120 10.016427 44 H 7.009668 8.170449 8.489853 7.732990 6.498132 45 H 5.364817 6.456158 6.741698 6.029266 4.846774 46 H 6.425388 7.411053 7.280339 6.125260 4.893866 47 H 6.780583 7.934240 8.075919 7.110737 5.798483 48 H 7.825674 8.926515 8.915917 7.805342 6.523516 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533411 5.463444 6.245016 7.015344 7.070326 33 H 3.044880 3.539222 3.907249 3.884207 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287374 8.326564 9.605334 10.008502 9.167044 37 H 8.326566 9.166218 10.530185 11.147896 10.474829 38 H 10.060554 10.676088 12.062209 12.863691 12.365118 39 H 8.192002 8.270373 9.572121 10.686457 10.632223 40 H 5.930957 6.198335 7.549157 8.540870 8.353790 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969248 4.035041 45 H 3.457249 4.471187 5.688343 6.113788 5.417553 46 H 3.347464 3.694231 4.800336 5.516635 5.290002 47 H 4.007618 4.731012 5.656734 5.990200 5.435513 48 H 2.667857 3.178200 3.938753 4.281076 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966565 4.925386 0.000000 35 H 2.796664 7.125225 4.720290 3.515151 0.000000 36 H 7.805772 8.861811 8.518079 5.285651 5.201921 37 H 9.093306 8.518659 9.254985 5.684064 6.805455 38 H 11.009703 9.277774 10.904865 7.065639 8.938842 39 H 9.467706 7.466618 9.520845 5.037322 8.088520 40 H 7.143600 6.520207 7.581405 2.783092 5.628327 41 H 3.371842 5.124883 4.128238 3.185749 4.516332 42 H 3.388286 7.773740 4.646222 6.937074 6.028484 43 H 2.134549 7.863586 3.942389 6.556770 4.534118 44 H 2.799703 5.165080 2.694310 3.631152 2.580014 45 H 4.099136 4.604478 3.798625 2.526105 3.094584 46 H 4.288499 7.319822 6.177239 2.624044 3.062932 47 H 4.442074 8.545883 6.759354 3.893949 2.514804 48 H 3.111717 7.776598 5.647136 3.725483 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294401 4.960135 4.302289 0.000000 40 H 4.753682 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866604 10.172112 7.449947 5.536366 42 H 11.070713 12.230981 13.937733 11.671661 9.565980 43 H 9.655843 11.097102 13.091933 11.581342 9.260940 44 H 5.955726 7.009119 8.973043 8.261414 6.070457 45 H 4.829070 5.474615 7.277595 6.601039 4.538346 46 H 5.804383 6.861021 8.438268 6.353392 4.009240 47 H 5.388513 6.968885 8.867531 7.527500 5.133014 48 H 6.710706 8.105460 9.918223 8.070850 5.680684 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966560 4.506731 0.000000 45 H 4.552397 7.169209 6.066716 1.778070 0.000000 46 H 3.522718 6.479644 6.126797 4.755431 4.377639 47 H 4.895993 6.910685 6.020162 4.915372 4.848562 48 H 3.518285 5.183626 4.622045 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919159929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000013 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000018 -0.000013 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2036 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.38D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 -0.000002919 -0.000001209 2 9 -0.000001032 -0.000001297 -0.000000241 3 9 0.000001039 0.000002889 0.000000903 4 8 0.000000448 0.000000902 0.000000233 5 7 -0.000002041 0.000000736 0.000000954 6 7 -0.000002114 0.000001405 0.000001034 7 7 -0.000002826 0.000002212 0.000001730 8 7 0.000000521 -0.000000877 -0.000000648 9 7 0.000001320 0.000001247 0.000000174 10 6 -0.000002592 0.000002260 0.000001687 11 6 -0.000002573 0.000001064 0.000001190 12 6 -0.000001382 -0.000000198 0.000000302 13 6 -0.000000076 -0.000000040 0.000000017 14 6 0.000000527 -0.000001065 -0.000000613 15 6 0.000001843 -0.000000895 -0.000000875 16 6 0.000000516 -0.000001591 -0.000000721 17 6 0.000000080 -0.000002669 -0.000001116 18 6 0.000000467 -0.000001469 -0.000000803 19 6 0.000000931 0.000000888 -0.000000181 20 6 0.000000624 -0.000000942 -0.000000546 21 6 0.000000204 -0.000001486 -0.000000534 22 6 0.000000483 -0.000000976 -0.000000509 23 6 0.000001039 0.000000170 -0.000000125 24 6 0.000001386 0.000000745 0.000000083 25 6 0.000001277 0.000000148 -0.000000298 26 6 0.000000005 0.000000412 0.000000181 27 6 0.000000424 0.000001480 0.000000514 28 6 0.000000541 0.000001835 0.000000596 29 6 0.000000071 0.000001184 0.000000475 30 6 -0.000000455 0.000000109 0.000000165 31 6 -0.000000360 -0.000000325 0.000000001 32 1 -0.000002806 0.000002936 0.000001994 33 1 -0.000002587 0.000000819 0.000001046 34 1 0.000000492 0.000000552 0.000000057 35 1 0.000000115 -0.000001754 -0.000000760 36 1 0.000000026 -0.000003283 -0.000001354 37 1 -0.000000309 -0.000002287 -0.000000865 38 1 0.000000022 -0.000001303 -0.000000578 39 1 0.000001834 0.000001622 0.000000131 40 1 0.000001544 0.000000607 -0.000000196 41 1 0.000000861 0.000002020 0.000000591 42 1 0.000000128 0.000001507 0.000000582 43 1 -0.000000811 -0.000000451 0.000000040 44 1 -0.000001849 -0.000000912 0.000000173 45 1 -0.000001489 -0.000000574 0.000000150 46 1 0.000002247 -0.000000184 -0.000000723 47 1 0.000002300 -0.000001630 -0.000001315 48 1 0.000001935 -0.000000621 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000055 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 71 DE= -2.14D-11 DEPred=-3.76D-11 R= 5.69D-01 Trust test= 5.69D-01 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00167 0.00265 0.00383 0.00575 Eigenvalues --- 0.00731 0.00882 0.01087 0.01441 0.01620 Eigenvalues --- 0.01764 0.01840 0.01866 0.02012 0.02078 Eigenvalues --- 0.02110 0.02142 0.02151 0.02169 0.02196 Eigenvalues --- 0.02199 0.02209 0.02211 0.02221 0.02234 Eigenvalues --- 0.02246 0.02267 0.02269 0.02300 0.02405 Eigenvalues --- 0.02486 0.02500 0.03266 0.04095 0.04501 Eigenvalues --- 0.04906 0.05007 0.05171 0.05472 0.05556 Eigenvalues --- 0.05670 0.05941 0.06610 0.06933 0.07312 Eigenvalues --- 0.08023 0.08495 0.08570 0.09488 0.12752 Eigenvalues --- 0.14362 0.15262 0.15802 0.15937 0.15943 Eigenvalues --- 0.15989 0.15995 0.15996 0.16003 0.16012 Eigenvalues --- 0.16016 0.16033 0.16315 0.17229 0.17849 Eigenvalues --- 0.18075 0.19746 0.21724 0.21834 0.22098 Eigenvalues --- 0.22184 0.22969 0.23028 0.23518 0.23972 Eigenvalues --- 0.24377 0.24640 0.24781 0.24926 0.25113 Eigenvalues --- 0.25187 0.25324 0.25867 0.26066 0.27348 Eigenvalues --- 0.29289 0.29754 0.30186 0.30790 0.30878 Eigenvalues --- 0.33363 0.33778 0.34333 0.34558 0.34601 Eigenvalues --- 0.34699 0.34765 0.34968 0.35375 0.35482 Eigenvalues --- 0.35495 0.35500 0.35554 0.35574 0.35601 Eigenvalues --- 0.35832 0.35965 0.36127 0.36522 0.38424 Eigenvalues --- 0.38526 0.38983 0.39346 0.41984 0.42532 Eigenvalues --- 0.42819 0.43803 0.45554 0.45830 0.45970 Eigenvalues --- 0.46658 0.46990 0.47254 0.47594 0.48050 Eigenvalues --- 0.48701 0.49579 0.50039 0.50695 0.52272 Eigenvalues --- 0.53410 0.53609 0.54299 0.56274 0.60550 Eigenvalues --- 0.65039 0.68187 1.30273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-6.67304006D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42180842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65597 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00001 -0.00001 2.87990 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89995 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64384 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63488 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04712 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14316 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00001 0.00001 1.91822 A20 1.90421 -0.00000 0.00000 0.00001 0.00001 1.90422 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86733 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00001 -0.00001 2.13705 A41 2.15802 0.00000 0.00000 0.00001 0.00001 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09404 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10658 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12322 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12371 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11260 -0.00000 0.00000 -0.00001 -0.00001 -3.11261 D5 1.23712 0.00000 0.00000 -0.00002 -0.00002 1.23709 D6 -0.88268 -0.00000 0.00000 -0.00002 -0.00002 -0.88271 D7 -2.98087 0.00000 0.00000 -0.00003 -0.00003 -2.98090 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 -0.00000 0.00000 0.00003 0.00003 3.08476 D10 -0.00745 -0.00000 0.00000 0.00001 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0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13747 D105 -0.01955 0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00001 0.00001 -3.13056 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13605 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00129 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000390 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.029291D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947515 6.664964 2 9 0 -2.011433 10.803169 2.889734 3 9 0 2.350493 9.529340 -0.057345 4 8 0 1.107018 8.410667 4.442295 5 7 0 1.134170 11.170749 5.057457 6 7 0 2.182776 10.901500 5.860796 7 7 0 2.701641 12.555751 4.412618 8 7 0 -0.483072 7.355962 6.490689 9 7 0 3.712703 4.224925 12.039321 10 6 0 3.095482 11.756172 5.439183 11 6 0 1.462113 12.153081 4.199038 12 6 0 -0.086739 10.392968 5.137930 13 6 0 -0.044986 9.172819 4.182728 14 6 0 -1.330255 8.307991 4.366148 15 6 0 -1.303622 7.079411 3.446992 16 6 0 -1.463261 7.860873 5.798779 17 6 0 -2.194702 7.255963 8.035851 18 6 0 -0.876004 7.013151 7.769689 19 6 0 2.938085 4.698224 11.320465 20 6 0 0.107469 6.424427 8.696824 21 6 0 -0.143027 6.371914 10.074295 22 6 0 0.779570 5.803703 10.938390 23 6 0 1.975766 5.285713 10.427651 24 6 0 2.242433 5.340267 9.055322 25 6 0 1.310199 5.907567 8.199282 26 6 0 0.061117 9.664449 2.744134 27 6 0 1.175327 9.353113 1.965853 28 6 0 1.265890 9.842408 0.671845 29 6 0 0.286713 10.640938 0.103430 30 6 0 -0.829773 10.957577 0.870878 31 6 0 -0.920169 10.467494 2.162857 32 1 0 4.075929 11.808977 5.890768 33 1 0 0.774395 12.537217 3.457985 34 1 0 0.973664 7.975164 5.303812 35 1 0 -2.195497 8.928300 4.118802 36 1 0 -2.751221 7.051469 8.938407 37 1 0 -1.057148 6.792406 10.479348 38 1 0 0.584337 5.766182 12.004017 39 1 0 3.171443 4.937559 8.667862 40 1 0 1.505862 5.947309 7.134024 41 1 0 1.965623 8.736284 2.373657 42 1 0 0.400081 11.002544 -0.911415 43 1 0 -1.629030 11.578399 0.483657 44 1 0 -0.935014 11.038185 4.903709 45 1 0 -0.171266 10.052965 6.171611 46 1 0 -0.415718 6.478938 3.655582 47 1 0 -2.191512 6.465263 3.611222 48 1 0 -1.283156 7.386049 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828323 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660498 4.226020 4.800460 0.000000 5 N 5.455323 3.837832 5.507710 2.827935 0.000000 6 N 5.987676 5.140843 6.077446 3.061641 1.348119 7 N 7.641836 5.253931 5.409533 4.441331 2.188838 8 N 2.555506 5.214019 7.458513 2.799412 4.384316 9 N 9.343826 12.639381 13.278620 9.056756 10.180360 10 C 7.260458 5.786924 5.977091 4.017484 2.082110 11 C 6.584046 3.949944 5.078389 3.767084 1.345141 12 C 4.072499 2.987825 5.803175 2.416295 1.449841 13 C 4.022186 2.863003 4.882996 1.405476 2.479372 14 C 2.842627 2.978207 5.882762 2.440622 3.840141 15 C 3.723260 3.831175 5.624508 2.928148 5.027472 16 C 1.734116 4.173744 7.184893 2.957813 4.272176 17 C 1.716955 6.252902 9.556509 5.014812 5.939510 18 C 2.539532 6.282308 8.831985 4.117885 5.355616 19 C 8.188712 11.525854 12.374955 8.027719 9.185476 20 C 3.984515 7.575317 9.555476 4.800549 6.068499 21 C 4.696659 8.645513 10.901244 6.118706 7.058946 22 C 6.071682 9.877511 11.715561 7.007335 7.969712 23 C 6.755363 10.156784 11.317418 6.807684 8.011300 24 C 6.293539 9.271092 10.029991 5.656549 7.155816 25 C 4.977570 7.949306 9.075866 4.519043 6.132140 26 C 5.240837 2.369250 3.620467 2.355764 2.961730 27 C 6.417441 3.621002 2.346359 2.650592 3.586574 28 C 7.575754 4.072215 1.343910 4.036262 4.584259 29 C 7.801874 3.615423 2.349614 4.946994 5.053837 30 C 6.868973 2.344342 3.607707 4.795094 4.629250 31 C 5.549112 1.353471 4.062839 3.679111 3.618506 32 H 8.065825 6.861038 6.599540 4.739306 3.123411 33 H 6.731908 3.330266 4.887633 4.255339 2.134240 34 H 4.165482 4.768248 5.749185 0.974504 3.209084 35 H 2.834435 2.249361 6.202216 3.358451 4.122661 36 H 2.452818 7.156046 10.634420 6.078524 6.864875 37 H 4.417722 8.637078 11.407222 6.614257 7.305386 38 H 6.771091 10.732167 12.757630 8.027835 8.818524 39 H 7.120637 9.729047 9.893819 5.846345 7.485865 40 H 4.918541 7.346070 8.078375 3.670507 5.633349 41 H 6.582501 4.511687 2.585892 2.263292 3.717622 42 H 8.834330 4.505983 2.589183 5.989974 6.016195 43 H 7.291879 2.556642 4.508651 5.761189 5.359207 44 H 4.094777 2.295650 6.138667 3.359561 2.079118 45 H 3.531344 3.836631 6.740426 2.705861 2.048156 46 H 4.207376 4.672451 5.544610 2.582483 5.136195 47 H 3.481047 4.401181 6.593691 3.918620 5.940821 48 H 4.619229 3.528185 4.881583 3.307349 5.218790 6 7 8 9 10 6 N 0.000000 7 N 2.258980 0.000000 8 N 4.480441 6.441939 0.000000 9 N 9.224505 11.339819 7.628580 0.000000 10 C 1.319566 1.359512 5.768324 10.033068 0.000000 11 C 2.201648 1.320678 5.661074 11.375010 2.088874 12 C 2.435537 3.602607 3.348200 10.005484 3.474998 13 C 3.281337 4.363604 2.969776 10.016383 4.256164 14 C 4.615370 5.856775 2.477448 10.048901 5.712137 15 C 5.708746 6.853091 3.164470 10.350831 6.722576 16 C 4.747930 6.427265 1.301708 8.885667 6.007063 17 C 6.097796 8.074017 2.308074 7.753218 7.414892 18 C 5.302760 7.402019 1.381215 6.860043 6.610613 19 C 8.298139 10.464941 6.488037 1.157928 9.188519 20 C 5.691584 7.916898 2.466481 5.385889 6.925890 21 C 6.609091 8.853619 3.731785 4.830893 7.807845 22 C 7.330653 9.584895 4.877071 3.508255 8.428322 23 C 7.241276 9.463666 5.082469 2.596093 8.246539 24 C 6.413724 8.592368 4.250735 3.508551 7.414040 25 C 5.582944 7.776457 2.869314 4.832101 6.709066 26 C 3.968036 4.256270 4.434177 11.372026 4.565738 27 C 4.310805 4.309662 5.216612 11.584962 4.639581 28 C 5.374716 4.839111 6.565076 12.913656 5.453202 29 C 6.067142 5.297876 7.223622 13.977414 6.132144 30 C 5.829055 5.250616 6.683869 13.809301 6.075754 31 C 4.846791 4.747605 5.348160 12.568918 5.340455 32 H 2.099630 2.152037 6.401074 9.770081 1.080738 33 H 3.229955 2.150801 6.133834 12.303136 3.150019 34 H 3.214906 4.976134 1.978426 8.181302 4.337794 35 H 5.108555 6.101368 3.321218 10.943636 6.142860 36 H 6.974148 8.972936 3.350901 7.706317 8.280261 37 H 6.979454 9.173323 4.068975 5.637104 8.202839 38 H 8.164903 10.402430 5.836399 3.487605 9.234872 39 H 6.665258 8.738687 4.893285 3.488200 7.544774 40 H 5.159780 7.246202 2.520723 5.647892 6.256379 41 H 4.110408 4.391743 4.985112 10.808778 4.449017 42 H 7.003646 6.004578 8.298714 14.987699 6.939974 43 H 6.625835 5.928463 7.431462 14.701736 6.849077 44 H 3.264248 3.971076 4.035037 10.905903 4.128818 45 H 2.521533 4.196616 2.733653 9.136809 3.756196 46 H 5.583385 6.871585 2.968423 9.613090 6.584751 47 H 6.623834 7.853612 3.464598 10.531463 7.699835 48 H 6.029623 6.830799 4.169463 11.308870 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525561 0.000000 13 C 3.339697 1.550134 0.000000 14 C 4.754993 2.547373 1.559963 0.000000 15 C 5.827262 3.914043 2.551044 1.534589 0.000000 16 C 5.435074 2.956863 2.518795 1.506664 2.483358 17 C 7.216315 4.762589 4.810631 3.914173 4.677908 18 C 6.680960 4.355715 4.268611 3.669747 4.344301 19 C 10.414803 8.933276 8.936890 8.922537 9.254929 20 C 7.408280 5.334113 5.287151 4.936559 5.475483 21 C 8.397441 6.367083 6.524205 6.143358 6.765256 22 C 9.284360 7.446958 7.594064 7.342832 7.879604 23 C 9.285484 7.636696 7.628374 7.536959 7.918418 24 C 8.402787 6.804469 6.607792 6.599987 6.859482 25 C 7.418320 5.607329 5.350804 5.237074 5.548832 26 C 3.205124 2.506563 1.523979 2.531170 3.006483 27 C 3.592935 3.568779 2.536969 3.623761 3.675416 28 C 4.221232 4.698791 3.806973 4.768886 4.683800 29 C 4.521299 5.054418 4.348111 5.121327 5.137416 30 C 4.214097 4.367907 3.843124 4.414488 4.679857 31 C 3.558441 3.090505 2.553822 3.112253 3.643507 32 H 3.132474 4.460903 5.181571 6.618776 7.568382 33 H 1.081515 2.856846 3.537769 4.810474 5.840027 34 H 4.349034 2.645326 1.931024 2.509587 3.071837 35 H 4.876860 2.762378 2.165311 1.092981 2.159898 36 H 8.138811 5.719152 5.868587 4.950106 5.679081 37 H 8.632833 6.514329 6.807221 6.304189 7.042524 38 H 10.123273 8.306662 8.554167 8.274267 8.860679 39 H 8.657711 7.268952 6.956958 7.080242 7.202168 40 H 6.864960 5.126857 4.638879 4.612756 4.771694 41 H 3.906410 3.820732 2.739681 3.875083 3.819062 42 H 5.344939 6.099438 5.431047 6.173115 6.106495 43 H 4.867184 5.044419 4.688191 5.085133 5.397049 44 H 2.736014 1.091208 2.188962 2.810542 4.234358 45 H 3.312017 1.091441 2.178590 2.765481 4.189009 46 H 6.001457 4.198239 2.769895 2.164882 1.091994 47 H 6.785704 4.710390 3.502150 2.169637 1.092016 48 H 5.788081 4.239775 2.812106 2.173148 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224407 1.367028 0.000000 19 C 7.737132 6.608799 5.702121 0.000000 20 C 3.595725 2.535416 1.474244 4.227961 0.000000 21 C 4.715937 3.024264 2.501930 3.721213 1.401047 22 C 5.973093 4.402282 3.774170 2.455046 2.421082 23 C 6.315442 5.195710 4.263965 1.438165 2.789796 24 C 5.539918 4.939370 3.765109 2.455000 2.421155 25 C 4.155707 3.758885 2.487238 3.722138 1.400446 26 C 3.861019 6.236328 5.758800 10.319583 6.777492 27 C 4.886743 7.252587 6.585431 10.596419 7.417782 28 C 6.136790 8.537797 7.935477 11.943701 8.799137 29 C 6.574813 8.974340 8.560623 12.967942 9.573793 30 C 5.854493 8.179353 7.946963 12.750299 9.092486 31 C 4.506590 6.813988 6.585666 11.490535 7.752107 32 H 6.802839 8.040656 7.145064 9.018820 7.253689 33 H 5.688112 7.593684 7.199299 11.311497 8.078145 34 H 2.489309 4.244978 3.229132 7.127230 3.829832 35 H 2.120823 4.259106 4.328721 9.803630 5.703623 36 H 3.488731 1.079879 2.209934 6.601527 2.936606 37 H 4.818119 2.734884 2.724664 4.588568 2.160818 38 H 6.861878 5.068417 4.649415 2.673557 3.405615 39 H 6.185296 5.879621 4.636445 2.673582 3.405811 40 H 3.776281 4.027411 2.685773 4.597582 2.150694 41 H 4.924942 7.180536 6.337285 9.863923 6.984257 42 H 7.639950 10.041082 9.638735 13.993027 10.647207 43 H 6.488297 8.720039 8.631037 13.624675 9.850633 44 H 3.342979 5.069746 4.941479 9.816861 6.063106 45 H 2.571677 3.923379 3.505849 8.053075 4.429524 46 H 2.756879 4.791170 4.174101 8.553910 5.068611 47 H 2.695085 4.494725 4.395860 9.426963 5.581248 48 H 3.437675 5.711737 5.399171 10.229321 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400018 0.000000 24 C 2.791598 2.429132 1.399062 0.000000 25 C 2.417262 2.791965 2.407345 1.386973 0.000000 26 C 8.038266 9.086659 9.048516 7.955362 6.740401 27 C 8.739133 9.657192 9.422658 8.215974 7.123596 28 C 10.121040 11.043079 10.790883 9.565856 8.493954 29 C 10.854833 11.875947 11.752484 10.585761 9.433724 30 C 10.305475 11.423975 11.461806 10.391234 9.153556 31 C 8.942516 10.082165 10.175663 9.154047 7.887072 32 H 8.053766 8.509277 8.218697 7.431038 6.914127 33 H 9.090005 10.064626 10.129355 9.234793 8.168185 34 H 5.155087 6.041638 5.872911 4.756710 3.573788 35 H 6.798209 8.069753 8.394608 7.545755 6.169688 36 H 2.924844 4.245390 5.261192 5.280005 4.283684 37 H 1.084665 2.135834 3.386939 3.876053 3.403817 38 H 2.149370 1.084013 2.156815 3.409617 3.875935 39 H 3.875711 3.409773 2.155855 1.084139 2.150514 40 H 3.397693 3.875735 3.392123 2.145325 1.083807 41 H 8.326853 9.130246 8.762041 7.500280 6.509157 42 H 11.934133 12.945649 12.796068 11.609973 10.478163 43 H 11.013448 12.184003 12.307537 11.286096 10.016401 44 H 7.009728 8.170494 8.489847 7.732938 6.498079 45 H 5.364875 6.456199 6.741685 6.029200 4.846701 46 H 6.425395 7.411069 7.280378 6.125319 4.893921 47 H 6.780585 7.934254 8.075968 7.110817 5.798561 48 H 7.825680 8.926528 8.915946 7.805383 6.523553 26 27 28 29 30 26 C 0.000000 27 C 1.394316 0.000000 28 C 2.403649 1.386386 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394879 2.381546 2.718952 2.393300 1.384760 32 H 5.533446 5.463490 6.245068 7.015395 7.070367 33 H 3.044855 3.539170 3.907190 3.884166 3.429539 34 H 3.199746 3.616819 5.002710 5.884065 5.638978 35 H 2.742979 4.022203 4.969739 5.021724 4.065978 36 H 7.287381 8.326576 9.605341 10.008504 9.167042 37 H 8.326624 9.166284 10.530248 11.147952 10.474876 38 H 10.060600 10.676146 12.062266 12.863739 12.365155 39 H 8.191957 8.270340 9.572093 10.686426 10.632182 40 H 5.930898 6.198287 7.549116 8.540828 8.353740 41 H 2.150787 1.082289 2.146929 3.405933 3.873852 42 H 3.907484 3.405921 2.145286 1.083292 2.165902 43 H 3.410214 3.874690 3.380775 2.166444 1.083593 44 H 2.746487 3.990490 4.917574 4.969216 4.035009 45 H 3.457245 4.471186 5.688337 6.113777 5.417538 46 H 3.347475 3.694251 4.800356 5.516651 5.290012 47 H 4.007614 4.731017 5.656737 5.990197 5.435504 48 H 2.667849 3.178198 3.938754 4.281076 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376355 0.000000 33 H 2.971979 4.165200 0.000000 34 H 4.434401 4.966558 4.925354 0.000000 35 H 2.796659 7.125234 4.720299 3.515152 0.000000 36 H 7.805771 8.861826 8.518123 5.285666 5.201915 37 H 9.093352 8.518776 9.255103 5.684126 6.805470 38 H 11.009737 9.277845 10.904939 7.065687 8.938852 39 H 9.467659 7.466374 9.520685 5.037272 8.088510 40 H 7.143543 6.519977 7.581240 2.783004 5.628315 41 H 3.371843 5.124930 4.128181 3.185764 4.516339 42 H 3.388287 7.773795 4.646180 6.937079 6.028482 43 H 2.134551 7.863624 3.942387 6.556769 4.534114 44 H 2.799675 5.165071 2.694308 3.631148 2.580022 45 H 4.099122 4.604467 3.798624 2.526103 3.094577 46 H 4.288505 7.319854 6.177229 2.624068 3.062933 47 H 4.442063 8.545902 6.759342 3.893970 2.514797 48 H 3.111711 7.776618 5.647112 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304668 0.000000 38 H 4.709126 2.464188 0.000000 39 H 6.294422 4.960132 4.302285 0.000000 40 H 4.753706 4.298185 4.959722 2.479196 0.000000 41 H 8.257309 8.866680 10.172182 7.449921 5.536322 42 H 11.070713 12.231036 13.937784 11.671634 9.565942 43 H 9.655838 11.097144 13.091965 11.581300 9.260892 44 H 5.955778 7.009230 8.973116 8.261324 6.070355 45 H 4.829110 5.474726 7.277664 6.600935 4.538217 46 H 5.804361 6.861011 8.438276 6.353465 4.009322 47 H 5.388489 6.968856 8.867529 7.527601 5.133127 48 H 6.710689 8.105455 9.918230 8.070900 5.680735 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528859 0.000000 44 H 4.484820 5.966525 4.506701 0.000000 45 H 4.552405 7.169197 6.066700 1.778073 0.000000 46 H 3.522744 6.479660 6.126805 4.755441 4.377650 47 H 4.896006 6.910681 6.020150 4.915376 4.848566 48 H 3.518286 5.183627 4.622043 4.442271 4.752124 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722494 0.0650739 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920000160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000022 -0.000021 0.000027 Rot= 1.000000 0.000001 -0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2417 614. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000125 -0.000002774 -0.000000933 2 9 -0.000001739 -0.000001059 -0.000000598 3 9 0.000000267 0.000003034 0.000001419 4 8 0.000000506 0.000001570 0.000000411 5 7 -0.000004114 0.000000248 0.000001533 6 7 -0.000001938 0.000002561 0.000002320 7 7 -0.000004176 0.000003091 0.000003037 8 7 0.000001383 -0.000000847 -0.000001141 9 7 0.000001490 0.000001054 0.000000279 10 6 -0.000001133 0.000000943 -0.000000038 11 6 -0.000001751 0.000000428 -0.000000226 12 6 0.000000369 0.000001099 0.000000120 13 6 -0.000000164 -0.000001772 0.000001399 14 6 0.000001128 0.000000013 -0.000000348 15 6 0.000000756 -0.000001567 -0.000001313 16 6 -0.000000504 -0.000001799 -0.000000147 17 6 -0.000000018 -0.000002650 -0.000000891 18 6 0.000000186 -0.000001152 -0.000001434 19 6 0.000000411 0.000001312 -0.000000698 20 6 -0.000000121 -0.000000663 -0.000000255 21 6 0.000000077 -0.000001503 0.000000328 22 6 -0.000000601 -0.000000370 -0.000000397 23 6 0.000001758 -0.000000277 0.000000588 24 6 0.000000775 0.000001173 -0.000001538 25 6 0.000003186 -0.000000745 -0.000000567 26 6 0.000000880 0.000000266 -0.000000593 27 6 0.000000064 0.000001123 0.000001230 28 6 0.000001622 0.000001877 -0.000000988 29 6 -0.000000190 0.000001262 0.000000852 30 6 -0.000000606 0.000000133 0.000000560 31 6 -0.000000214 0.000000080 -0.000001436 32 1 -0.000002751 0.000002818 0.000002258 33 1 -0.000002510 0.000001251 0.000001263 34 1 0.000000485 0.000000561 -0.000000294 35 1 0.000000237 -0.000002121 -0.000000566 36 1 0.000000017 -0.000003479 -0.000001268 37 1 -0.000000207 -0.000002204 -0.000000710 38 1 -0.000000143 -0.000001191 -0.000000376 39 1 0.000002110 0.000001439 -0.000000022 40 1 0.000001645 0.000000474 -0.000000124 41 1 0.000000783 0.000001965 0.000000870 42 1 0.000000279 0.000001444 0.000000554 43 1 -0.000000964 -0.000000455 0.000000179 44 1 -0.000001862 -0.000001429 0.000000820 45 1 -0.000001905 -0.000000738 0.000000021 46 1 0.000002540 -0.000000125 -0.000000633 47 1 0.000002746 -0.000001475 -0.000001384 48 1 0.000002034 -0.000000822 -0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004176 RMS 0.000001417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001838 RMS 0.000000413 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 25 26 27 28 29 30 31 32 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 52 53 55 56 58 59 60 61 62 63 65 66 67 68 69 70 71 72 DE= 1.47D-10 DEPred=-4.03D-11 R=-3.66D+00 Trust test=-3.66D+00 RLast= 1.99D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00208 0.00240 0.00414 0.00562 0.00633 Eigenvalues --- 0.00721 0.00953 0.01077 0.01433 0.01661 Eigenvalues --- 0.01749 0.01838 0.01963 0.02062 0.02095 Eigenvalues --- 0.02132 0.02152 0.02158 0.02187 0.02203 Eigenvalues --- 0.02210 0.02215 0.02235 0.02238 0.02245 Eigenvalues --- 0.02267 0.02269 0.02280 0.02320 0.02385 Eigenvalues --- 0.02493 0.02944 0.03304 0.04242 0.04514 Eigenvalues --- 0.04843 0.05151 0.05218 0.05493 0.05558 Eigenvalues --- 0.05665 0.05953 0.06702 0.07049 0.07573 Eigenvalues --- 0.08203 0.08545 0.08629 0.09441 0.12755 Eigenvalues --- 0.14271 0.15451 0.15824 0.15931 0.15943 Eigenvalues --- 0.15981 0.15994 0.16000 0.16004 0.16011 Eigenvalues --- 0.16014 0.16023 0.16393 0.17371 0.18055 Eigenvalues --- 0.18726 0.19609 0.21720 0.21950 0.22237 Eigenvalues --- 0.22364 0.22975 0.23009 0.23465 0.23973 Eigenvalues --- 0.24474 0.24633 0.24868 0.24988 0.25148 Eigenvalues --- 0.25215 0.25429 0.25658 0.26007 0.28050 Eigenvalues --- 0.29430 0.29907 0.30643 0.30834 0.31491 Eigenvalues --- 0.33268 0.33992 0.34332 0.34543 0.34597 Eigenvalues --- 0.34683 0.34895 0.35046 0.35399 0.35484 Eigenvalues --- 0.35496 0.35513 0.35548 0.35587 0.35707 Eigenvalues --- 0.35857 0.35971 0.36143 0.37042 0.37742 Eigenvalues --- 0.38695 0.39157 0.39917 0.42110 0.42526 Eigenvalues --- 0.43026 0.43950 0.45606 0.45780 0.45871 Eigenvalues --- 0.46794 0.46966 0.47407 0.47582 0.48017 Eigenvalues --- 0.48567 0.50019 0.50473 0.51789 0.53522 Eigenvalues --- 0.53643 0.54098 0.54946 0.56358 0.60318 Eigenvalues --- 0.65768 0.67464 1.29748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.40300716D-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= 2.08338612D-03 Quartic linear search produced a step of -0.84477. Iteration 1 RMS(Cart)= 0.00004541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65597 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87990 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89995 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64384 0.00000 0.00000 -0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63488 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04712 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.426596D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947542 6.664976 2 9 0 -2.011437 10.803160 2.889712 3 9 0 2.350524 9.529336 -0.057318 4 8 0 1.107024 8.410688 4.442315 5 7 0 1.134135 11.170776 5.057471 6 7 0 2.182757 10.901528 5.860793 7 7 0 2.701592 12.555786 4.412613 8 7 0 -0.483076 7.355948 6.490681 9 7 0 3.712698 4.224888 12.039295 10 6 0 3.095456 11.756199 5.439163 11 6 0 1.462064 12.153110 4.199048 12 6 0 -0.086758 10.392974 5.137943 13 6 0 -0.044986 9.172825 4.182739 14 6 0 -1.330250 8.307987 4.366147 15 6 0 -1.303598 7.079404 3.446993 16 6 0 -1.463264 7.860871 5.798778 17 6 0 -2.194695 7.255984 8.035859 18 6 0 -0.876003 7.013152 7.769686 19 6 0 2.938080 4.698195 11.320445 20 6 0 0.107470 6.424420 8.696818 21 6 0 -0.142992 6.371973 10.074299 22 6 0 0.779604 5.803755 10.938390 23 6 0 1.975763 5.285693 10.427637 24 6 0 2.242396 5.340181 9.055297 25 6 0 1.310164 5.907488 8.199261 26 6 0 0.061125 9.664453 2.744142 27 6 0 1.175342 9.353117 1.965871 28 6 0 1.265915 9.842405 0.671861 29 6 0 0.286739 10.640929 0.103434 30 6 0 -0.829755 10.957566 0.870870 31 6 0 -0.920161 10.467489 2.162850 32 1 0 4.075909 11.809006 5.890734 33 1 0 0.774332 12.537253 3.458012 34 1 0 0.973662 7.975167 5.303821 35 1 0 -2.195495 8.928287 4.118793 36 1 0 -2.751208 7.051497 8.938421 37 1 0 -1.057082 6.792525 10.479359 38 1 0 0.584398 5.766286 12.004024 39 1 0 3.171378 4.937418 8.667829 40 1 0 1.505800 5.947181 7.133996 41 1 0 1.965636 8.736293 2.373689 42 1 0 0.400117 11.002530 -0.911411 43 1 0 -1.629014 11.578381 0.483640 44 1 0 -0.935047 11.038174 4.903730 45 1 0 -0.171280 10.052962 6.171621 46 1 0 -0.415681 6.478950 3.655584 47 1 0 -2.191475 6.465240 3.611228 48 1 0 -1.283139 7.386037 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828326 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226026 4.800454 0.000000 5 N 5.455291 3.837831 5.507722 2.827939 0.000000 6 N 5.987656 5.140842 6.077425 3.061628 1.348120 7 N 7.641805 5.253910 5.409523 4.441325 2.188839 8 N 2.555507 5.214032 7.458498 2.799410 4.384332 9 N 9.343823 12.639393 13.278582 9.056742 10.180383 10 C 7.260436 5.786911 5.977052 4.017464 2.082111 11 C 6.584011 3.949928 5.078405 3.767088 1.345142 12 C 4.072469 2.987839 5.803184 2.416293 1.449839 13 C 4.022175 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978215 5.882757 2.440626 3.840141 15 C 3.723284 3.831181 5.624497 2.928153 5.027475 16 C 1.734116 4.173754 7.184888 2.957815 4.272176 17 C 1.716956 6.252909 9.556499 5.014803 5.939487 18 C 2.539531 6.282318 8.831968 4.117876 5.355614 19 C 8.188708 11.525865 12.374920 8.027705 9.185497 20 C 3.984514 7.575329 9.555453 4.800538 6.068507 21 C 4.696659 8.645507 10.901203 6.118671 7.058904 22 C 6.071681 9.877508 11.715517 7.007303 7.969680 23 C 6.755360 10.156796 11.317386 6.807671 8.011318 24 C 6.293536 9.271120 10.029978 5.656561 7.155885 25 C 4.977568 7.949336 9.075860 4.519062 6.132212 26 C 5.240833 2.369252 3.620467 2.355763 2.961731 27 C 6.417436 3.621003 2.346359 2.650587 3.586582 28 C 7.575754 4.072216 1.343909 4.036259 4.584268 29 C 7.801876 3.615422 2.349614 4.946992 5.053840 30 C 6.868976 2.344341 3.607707 4.795093 4.629250 31 C 5.549113 1.353472 4.062838 3.679113 3.618505 32 H 8.065808 6.861024 6.599484 4.739279 3.123412 33 H 6.731869 3.330248 4.887688 4.255359 2.134242 34 H 4.165475 4.768257 5.749174 0.974504 3.209105 35 H 2.834439 2.249369 6.202213 3.358453 4.122658 36 H 2.452820 7.156054 10.634410 6.078513 6.864847 37 H 4.417724 8.637056 11.407168 6.614205 7.305299 38 H 6.771091 10.732154 12.757574 8.027792 8.818464 39 H 7.120634 9.729087 9.893821 5.846378 7.485973 40 H 4.918537 7.346117 8.078391 3.670564 5.633475 41 H 6.582491 4.511687 2.585894 2.263282 3.717632 42 H 8.834334 4.505982 2.589182 5.989970 6.016199 43 H 7.291883 2.556638 4.508652 5.761188 5.359204 44 H 4.094725 2.295673 6.138694 3.359560 2.079119 45 H 3.531310 3.836653 6.740428 2.705850 2.048157 46 H 4.207407 4.672449 5.544582 2.582477 5.136190 47 H 3.481080 4.401199 6.593684 3.918618 5.940823 48 H 4.619249 3.528189 4.881583 3.307364 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480463 6.441955 0.000000 9 N 9.224539 11.339862 7.628576 0.000000 10 C 1.319566 1.359512 5.768343 10.033114 0.000000 11 C 2.201648 1.320678 5.661087 11.375040 2.088874 12 C 2.435536 3.602604 3.348207 10.005489 3.474997 13 C 3.281329 4.363595 2.969774 10.016374 4.256149 14 C 4.615369 5.856766 2.477443 10.048891 5.712128 15 C 5.708741 6.853082 3.164454 10.350804 6.722561 16 C 4.747937 6.427263 1.301709 8.885663 6.007065 17 C 6.097785 8.073998 2.308075 7.753214 7.414881 18 C 5.302768 7.402021 1.381215 6.860040 6.610622 19 C 8.298171 10.464980 6.488034 1.157928 9.188562 20 C 5.691603 7.916914 2.466481 5.385886 6.925911 21 C 6.609054 8.853580 3.731780 4.830893 7.807811 22 C 7.330628 9.584869 4.877066 3.508256 8.428301 23 C 7.241306 9.463699 5.082466 2.596092 8.246577 24 C 6.413812 8.592458 4.250737 3.508548 7.414137 25 C 5.583035 7.776544 2.869319 4.832098 6.709160 26 C 3.968021 4.256251 4.434174 11.372015 4.565710 27 C 4.310786 4.309649 5.216602 11.584937 4.639547 28 C 5.374696 4.839095 6.565067 12.913629 5.453165 29 C 6.067122 5.297851 7.223616 13.977394 6.132106 30 C 5.829039 5.250587 6.683869 13.809292 6.075722 31 C 4.846780 4.747580 5.348163 12.568915 5.340429 32 H 2.099629 2.152039 6.401094 9.770136 1.080738 33 H 3.229956 2.150800 6.133847 12.303163 3.150019 34 H 3.214920 4.976150 1.978422 8.181291 4.337803 35 H 5.108554 6.101355 3.321217 10.943631 6.142851 36 H 6.974133 8.972912 3.350902 7.706310 8.280248 37 H 6.979371 9.173234 4.068966 5.637105 8.202756 38 H 8.164848 10.402371 5.836392 3.487608 9.234818 39 H 6.665390 8.738827 4.893291 3.488196 7.544921 40 H 5.159929 7.246345 2.520735 5.647889 6.256530 41 H 4.110387 4.391740 4.985095 10.808744 4.448985 42 H 7.003625 6.004551 8.298708 14.987676 6.939933 43 H 6.625821 5.928431 7.431464 14.701732 6.849047 44 H 3.264252 3.971081 4.035031 10.905902 4.128826 45 H 2.521540 4.196621 2.733660 9.136811 3.756205 46 H 5.583370 6.871567 2.968407 9.613060 6.584725 47 H 6.623828 7.853603 3.464569 10.531417 7.699821 48 H 6.029624 6.830795 4.169452 11.308846 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827260 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956860 2.518793 1.506664 2.483360 17 C 7.216291 4.762565 4.810620 3.914174 4.677919 18 C 6.680957 4.355706 4.268603 3.669743 4.344295 19 C 10.414830 8.933279 8.936881 8.922527 9.254903 20 C 7.408289 5.334111 5.287143 4.936554 5.475470 21 C 8.397399 6.367041 6.524175 6.143348 6.765252 22 C 9.284330 7.446925 7.594037 7.342822 7.879596 23 C 9.285506 7.636699 7.628367 7.536951 7.918396 24 C 8.402861 6.804508 6.607806 6.599984 6.859449 25 C 7.418394 5.607374 5.350823 5.237074 5.548801 26 C 3.205120 2.506570 1.523981 2.531171 3.006484 27 C 3.592944 3.568786 2.536968 3.623757 3.675410 28 C 4.221241 4.698802 3.806976 4.768885 4.683794 29 C 4.521297 5.054430 4.348114 5.121327 5.137413 30 C 4.214086 4.367919 3.843128 4.414490 4.679858 31 C 3.558429 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460901 5.181552 6.618766 7.568362 33 H 1.081515 2.856847 3.537780 4.810475 5.840037 34 H 4.349053 2.645335 1.931024 2.509584 3.071826 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138782 5.719125 5.868576 4.950109 5.679096 37 H 8.632745 6.514253 6.807172 6.304174 7.042531 38 H 10.123214 8.306609 8.554129 8.274254 8.860676 39 H 8.657827 7.269019 6.956990 7.080244 7.202128 40 H 6.865085 5.126943 4.638927 4.612762 4.771649 41 H 3.906425 3.820735 2.739676 3.875074 3.819052 42 H 5.344937 6.099450 5.431050 6.173116 6.106493 43 H 4.867168 5.044431 4.688196 5.085136 5.397051 44 H 2.736019 1.091208 2.188964 2.810534 4.234356 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001447 4.198233 2.769886 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239787 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024268 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319572 6.777485 27 C 4.886739 7.252577 6.585417 10.596395 7.417766 28 C 6.136789 8.537791 7.935465 11.943676 8.799122 29 C 6.574814 8.974338 8.560616 12.967923 9.573783 30 C 5.854496 8.179354 7.946962 12.750291 9.092484 31 C 4.506594 6.813989 6.585667 11.490532 7.752107 32 H 6.802843 8.040650 7.145076 9.018872 7.253716 33 H 5.688108 7.593656 7.199294 11.311520 8.078151 34 H 2.489308 4.244967 3.229121 7.127219 3.829821 35 H 2.120823 4.259109 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818110 2.734895 2.724664 4.588568 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685773 4.597580 2.150696 41 H 4.924932 7.180519 6.337264 9.863891 6.984232 42 H 7.639951 10.041081 9.638728 13.993006 10.647197 43 H 6.488301 8.720042 8.631038 13.624671 9.850634 44 H 3.342960 5.069705 4.941457 9.816857 6.063092 45 H 2.571672 3.923351 3.505837 8.053076 4.429519 46 H 2.756885 4.791188 4.174099 8.553882 5.068599 47 H 2.695079 4.494736 4.395844 9.426920 5.581222 48 H 3.437677 5.711747 5.399167 10.229300 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086633 9.048506 7.955372 6.740416 27 C 8.739097 9.657156 9.422637 8.215973 7.123600 28 C 10.121006 11.043043 10.790861 9.565853 8.493956 29 C 10.854805 11.875918 11.752468 10.585762 9.433731 30 C 10.305455 11.423955 11.461800 10.391245 9.153571 31 C 8.942498 10.082148 10.175662 9.154064 7.887092 32 H 8.053736 8.509259 8.218742 7.431146 6.914229 33 H 9.089962 10.064595 10.129375 9.234861 8.168252 34 H 5.155056 6.041610 5.872901 4.756722 3.573808 35 H 6.798203 8.069747 8.394605 7.545757 6.169692 36 H 2.924852 4.245393 5.261186 5.279994 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130200 8.762011 7.500271 6.509153 42 H 11.934104 12.945619 12.796050 11.609973 10.478167 43 H 11.013432 12.183987 12.307535 11.286109 10.016417 44 H 7.009677 8.170452 8.489841 7.732967 6.498110 45 H 5.364827 6.456161 6.741685 6.029238 4.846747 46 H 6.425394 7.411062 7.280354 6.125281 4.893885 47 H 6.780580 7.934240 8.075929 7.110756 5.798501 48 H 7.825677 8.926520 8.915928 7.805357 6.523530 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463445 6.245017 7.015345 7.070328 33 H 3.044874 3.539212 3.907237 3.884197 3.429550 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287376 8.326566 9.605335 10.008503 9.167046 37 H 8.326581 9.166233 10.530200 11.147910 10.474842 38 H 10.060563 10.676098 12.062219 12.863700 12.365125 39 H 8.191984 8.270356 9.572105 10.686441 10.632206 40 H 5.930937 6.198316 7.549140 8.540854 8.353773 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917602 4.969246 4.035039 45 H 3.457248 4.471186 5.688341 6.113786 5.417551 46 H 3.347462 3.694228 4.800334 5.516632 5.289999 47 H 4.007619 4.731014 5.656737 5.990204 5.435516 48 H 2.667859 3.178204 3.938757 4.281079 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966561 4.925381 0.000000 35 H 2.796664 7.125225 4.720290 3.515151 0.000000 36 H 7.805773 8.861818 8.518088 5.285654 5.201920 37 H 9.093319 8.518695 9.255015 5.684079 6.805459 38 H 11.009710 9.277792 10.904879 7.065649 8.938844 39 H 9.467689 7.466536 9.520794 5.037303 8.088516 40 H 7.143583 6.520136 7.581356 2.783063 5.628324 41 H 3.371842 5.124884 4.128228 3.185750 4.516333 42 H 3.388286 7.773741 4.646211 6.937074 6.028485 43 H 2.134549 7.863587 3.942385 6.556769 4.534119 44 H 2.799701 5.165080 2.694312 3.631151 2.580014 45 H 4.099135 4.604477 3.798626 2.526104 3.094583 46 H 4.288496 7.319821 6.177233 2.624047 3.062932 47 H 4.442076 8.545882 6.759352 3.893950 2.514805 48 H 3.111717 7.776601 5.647133 3.725487 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866620 10.172124 7.449931 5.536346 42 H 11.070714 12.230995 13.937743 11.671646 9.565965 43 H 9.655844 11.097114 13.091940 11.581326 9.260924 44 H 5.955734 7.009142 8.973054 8.261380 6.070423 45 H 4.829078 5.474642 7.277606 6.601000 4.538304 46 H 5.804383 6.861022 8.438275 6.353417 4.009266 47 H 5.388505 6.968873 8.867527 7.527526 5.133042 48 H 6.710702 8.105459 9.918226 8.070869 5.680702 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506729 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522716 6.479641 6.126794 4.755432 4.377640 47 H 4.895994 6.910689 6.020165 4.915374 4.848562 48 H 3.518290 5.183629 4.622045 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923493932 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000010 0.000003 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000019 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2774 2722. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000014 -0.000002975 -0.000001209 2 9 -0.000001031 -0.000001285 -0.000000284 3 9 0.000000954 0.000002903 0.000000939 4 8 0.000000424 0.000000886 0.000000277 5 7 -0.000002160 0.000000548 0.000000888 6 7 -0.000002051 0.000001599 0.000001255 7 7 -0.000002978 0.000002093 0.000001859 8 7 0.000000650 -0.000000838 -0.000000583 9 7 0.000001215 0.000001277 0.000000069 10 6 -0.000002434 0.000002177 0.000001530 11 6 -0.000002565 0.000001265 0.000001153 12 6 -0.000001227 -0.000000194 0.000000242 13 6 -0.000000149 -0.000000089 0.000000128 14 6 0.000000623 -0.000001017 -0.000000570 15 6 0.000001762 -0.000000893 -0.000000893 16 6 0.000000422 -0.000001635 -0.000000608 17 6 0.000000107 -0.000002614 -0.000001058 18 6 0.000000460 -0.000001461 -0.000000947 19 6 0.000001398 0.000000639 0.000000270 20 6 0.000000593 -0.000000906 -0.000000498 21 6 0.000000150 -0.000001471 -0.000000614 22 6 0.000000112 -0.000000787 -0.000000445 23 6 0.000000942 0.000000209 -0.000000230 24 6 0.000001326 0.000000832 -0.000000380 25 6 0.000001344 0.000000158 -0.000000313 26 6 0.000000023 0.000000356 0.000000082 27 6 0.000000513 0.000001433 0.000000507 28 6 0.000000601 0.000001852 0.000000495 29 6 0.000000070 0.000001189 0.000000468 30 6 -0.000000417 0.000000098 0.000000204 31 6 -0.000000507 -0.000000228 -0.000000088 32 1 -0.000002804 0.000002930 0.000002020 33 1 -0.000002592 0.000000864 0.000001028 34 1 0.000000511 0.000000552 0.000000055 35 1 0.000000123 -0.000001772 -0.000000751 36 1 0.000000040 -0.000003322 -0.000001361 37 1 -0.000000282 -0.000002305 -0.000000854 38 1 0.000000029 -0.000001330 -0.000000491 39 1 0.000001908 0.000001574 0.000000134 40 1 0.000001544 0.000000587 -0.000000169 41 1 0.000000853 0.000002018 0.000000620 42 1 0.000000133 0.000001491 0.000000597 43 1 -0.000000828 -0.000000458 0.000000055 44 1 -0.000001867 -0.000000926 0.000000163 45 1 -0.000001513 -0.000000589 0.000000181 46 1 0.000002282 -0.000000192 -0.000000701 47 1 0.000002312 -0.000001617 -0.000001327 48 1 0.000001967 -0.000000628 -0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000067 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 73 DE= -1.41D-10 DEPred=-1.43D-10 R= 9.91D-01 Trust test= 9.91D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00218 0.00378 0.00573 0.00699 Eigenvalues --- 0.00793 0.00942 0.01061 0.01528 0.01646 Eigenvalues --- 0.01748 0.01806 0.01915 0.02033 0.02099 Eigenvalues --- 0.02135 0.02151 0.02159 0.02190 0.02203 Eigenvalues --- 0.02209 0.02212 0.02232 0.02234 0.02249 Eigenvalues --- 0.02266 0.02269 0.02271 0.02333 0.02375 Eigenvalues --- 0.02494 0.02724 0.03338 0.04276 0.04507 Eigenvalues --- 0.04962 0.05113 0.05332 0.05512 0.05580 Eigenvalues --- 0.05667 0.05982 0.06718 0.06934 0.07959 Eigenvalues --- 0.08476 0.08617 0.08712 0.09543 0.12808 Eigenvalues --- 0.14876 0.15446 0.15891 0.15939 0.15958 Eigenvalues --- 0.15986 0.15996 0.16001 0.16004 0.16012 Eigenvalues --- 0.16022 0.16039 0.16382 0.17538 0.18121 Eigenvalues --- 0.18664 0.19909 0.21881 0.21981 0.22250 Eigenvalues --- 0.22407 0.22947 0.23019 0.23502 0.24111 Eigenvalues --- 0.24466 0.24667 0.24858 0.25007 0.25128 Eigenvalues --- 0.25243 0.25449 0.25829 0.26127 0.27978 Eigenvalues --- 0.29460 0.29862 0.30636 0.30960 0.31326 Eigenvalues --- 0.33417 0.34107 0.34243 0.34590 0.34598 Eigenvalues --- 0.34721 0.34786 0.35005 0.35429 0.35487 Eigenvalues --- 0.35500 0.35517 0.35569 0.35599 0.35689 Eigenvalues --- 0.35853 0.35977 0.36173 0.36791 0.38468 Eigenvalues --- 0.38629 0.39231 0.39601 0.42238 0.42554 Eigenvalues --- 0.42841 0.43935 0.45633 0.45841 0.46252 Eigenvalues --- 0.46833 0.47002 0.47421 0.47624 0.48066 Eigenvalues --- 0.48700 0.50194 0.50798 0.52107 0.53289 Eigenvalues --- 0.53608 0.53980 0.54772 0.56263 0.60538 Eigenvalues --- 0.65186 0.68474 1.30396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.59539686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.66552427D-03 Quartic linear search produced a step of -0.11064. Iteration 1 RMS(Cart)= 0.00001263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 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A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 -0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 0.00000 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2.09022 A58 2.09131 0.00000 0.00000 -0.00000 0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 -0.00000 0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 0.00000 2.10473 A64 2.08370 0.00000 -0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 -0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 0.00000 2.10657 A67 2.12954 0.00000 -0.00000 0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 0.00000 2.09492 A71 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 0.00000 2.14144 A75 2.06236 0.00000 -0.00000 0.00000 -0.00000 2.06236 A76 2.09760 -0.00000 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D28 0.01258 0.00000 -0.00000 0.00000 0.00000 0.01258 D29 3.14122 -0.00000 -0.00000 0.00000 0.00000 3.14122 D30 0.94811 -0.00000 -0.00000 0.00000 -0.00000 0.94811 D31 3.07511 -0.00000 -0.00000 0.00000 -0.00000 3.07511 D32 -1.09245 -0.00000 -0.00000 0.00000 -0.00000 -1.09245 D33 3.06872 0.00000 -0.00000 0.00000 -0.00000 3.06872 D34 -1.08746 0.00000 -0.00000 0.00000 -0.00000 -1.08746 D35 1.02816 -0.00000 -0.00000 0.00000 -0.00000 1.02816 D36 -1.10932 -0.00000 -0.00000 0.00000 -0.00000 -1.10932 D37 1.01769 -0.00000 -0.00000 0.00000 -0.00000 1.01769 D38 3.13331 -0.00000 -0.00000 0.00000 -0.00000 3.13331 D39 -1.00990 0.00000 -0.00000 -0.00000 -0.00000 -1.00990 D40 1.11317 -0.00000 -0.00000 -0.00000 -0.00000 1.11317 D41 -3.10525 0.00000 -0.00000 -0.00000 -0.00000 -3.10525 D42 -3.12554 0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D43 -1.00247 -0.00000 -0.00000 -0.00000 -0.00000 -1.00248 D44 1.06230 0.00000 -0.00000 -0.00000 -0.00000 1.06230 D45 1.05324 -0.00000 -0.00000 -0.00000 -0.00000 1.05324 D46 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D47 -1.04211 -0.00000 0.00000 -0.00000 -0.00000 -1.04211 D48 -0.02084 0.00000 -0.00000 0.00000 0.00000 -0.02084 D49 -3.13083 0.00000 -0.00000 0.00000 0.00000 -3.13083 D50 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 D51 -1.06186 -0.00000 0.00000 0.00000 0.00000 -1.06186 D52 -2.12298 0.00000 -0.00000 0.00000 0.00000 -2.12297 D53 1.05022 0.00000 0.00000 0.00000 0.00000 1.05022 D54 1.01285 0.00000 0.00000 -0.00000 -0.00000 1.01285 D55 3.10672 0.00000 0.00000 -0.00001 -0.00000 3.10672 D56 -1.08299 0.00000 0.00000 -0.00000 -0.00000 -1.08299 D57 -1.11987 -0.00000 0.00000 -0.00001 -0.00000 -1.11988 D58 0.97400 -0.00000 0.00000 -0.00001 -0.00000 0.97399 D59 3.06747 -0.00000 0.00000 -0.00000 -0.00000 3.06747 D60 3.09461 0.00000 0.00000 -0.00000 -0.00000 3.09461 D61 -1.09471 0.00000 0.00000 -0.00001 -0.00000 -1.09471 D62 0.99877 0.00000 0.00000 -0.00000 -0.00000 0.99876 D63 2.35107 0.00000 0.00000 0.00000 0.00001 2.35107 D64 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0.00000 0.00418 D101 -3.11093 -0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 -0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 -0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 -0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 -0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.025871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947538 6.664976 2 9 0 -2.011434 10.803166 2.889715 3 9 0 2.350517 9.529325 -0.057322 4 8 0 1.107022 8.410685 4.442314 5 7 0 1.134141 11.170773 5.057471 6 7 0 2.182762 10.901523 5.860793 7 7 0 2.701601 12.555779 4.412612 8 7 0 -0.483077 7.355952 6.490682 9 7 0 3.712702 4.224897 12.039296 10 6 0 3.095463 11.756192 5.439163 11 6 0 1.462072 12.153105 4.199046 12 6 0 -0.086754 10.392974 5.137943 13 6 0 -0.044987 9.172825 4.182739 14 6 0 -1.330252 8.307990 4.366149 15 6 0 -1.303605 7.079409 3.446994 16 6 0 -1.463266 7.860873 5.798779 17 6 0 -2.194698 7.255978 8.035858 18 6 0 -0.876005 7.013151 7.769686 19 6 0 2.938083 4.698203 11.320447 20 6 0 0.107469 6.424421 8.696818 21 6 0 -0.143002 6.371954 10.074296 22 6 0 0.779594 5.803738 10.938388 23 6 0 1.975764 5.285699 10.427638 24 6 0 2.242407 5.340207 9.055301 25 6 0 1.310175 5.907511 8.199264 26 6 0 0.061124 9.664452 2.744142 27 6 0 1.175339 9.353112 1.965869 28 6 0 1.265910 9.842399 0.671858 29 6 0 0.286737 10.640926 0.103433 30 6 0 -0.829755 10.957568 0.870871 31 6 0 -0.920160 10.467491 2.162851 32 1 0 4.075916 11.808997 5.890735 33 1 0 0.774342 12.537250 3.458010 34 1 0 0.973659 7.975165 5.303821 35 1 0 -2.195496 8.928293 4.118796 36 1 0 -2.751211 7.051489 8.938419 37 1 0 -1.057101 6.792488 10.479355 38 1 0 0.584381 5.766253 12.004020 39 1 0 3.171398 4.937461 8.667835 40 1 0 1.505817 5.947219 7.134002 41 1 0 1.965631 8.736285 2.373685 42 1 0 0.400114 11.002526 -0.911413 43 1 0 -1.629012 11.578385 0.483642 44 1 0 -0.935042 11.038177 4.903730 45 1 0 -0.171276 10.052963 6.171622 46 1 0 -0.415687 6.478954 3.655581 47 1 0 -2.191481 6.465244 3.611231 48 1 0 -1.283150 7.386042 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226026 4.800455 0.000000 5 N 5.455299 3.837830 5.507725 2.827939 0.000000 6 N 5.987663 5.140842 6.077430 3.061629 1.348120 7 N 7.641813 5.253910 5.409528 4.441325 2.188839 8 N 2.555507 5.214032 7.458497 2.799409 4.384330 9 N 9.343823 12.639390 13.278580 9.056740 10.180376 10 C 7.260443 5.786911 5.977059 4.017465 2.082111 11 C 6.584019 3.949928 5.078408 3.767087 1.345142 12 C 4.072476 2.987838 5.803186 2.416293 1.449839 13 C 4.022178 2.863011 4.882997 1.405475 2.479374 14 C 2.842632 2.978215 5.882756 2.440625 3.840141 15 C 3.723280 3.831181 5.624494 2.928153 5.027475 16 C 1.734116 4.173755 7.184887 2.957815 4.272178 17 C 1.716956 6.252913 9.556498 5.014804 5.939493 18 C 2.539532 6.282319 8.831967 4.117876 5.355616 19 C 8.188709 11.525863 12.374918 8.027703 9.185491 20 C 3.984514 7.575328 9.555452 4.800537 6.068506 21 C 4.696658 8.645512 10.901208 6.118677 7.058916 22 C 6.071681 9.877512 11.715521 7.007307 7.969690 23 C 6.755361 10.156795 11.317385 6.807669 8.011313 24 C 6.293537 9.271113 10.029970 5.656552 7.155865 25 C 4.977569 7.949329 9.075851 4.519052 6.132192 26 C 5.240836 2.369252 3.620467 2.355764 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586584 28 C 7.575755 4.072216 1.343909 4.036259 4.584271 29 C 7.801878 3.615422 2.349614 4.946992 5.053842 30 C 6.868979 2.344341 3.607707 4.795093 4.629250 31 C 5.549116 1.353472 4.062838 3.679113 3.618506 32 H 8.065814 6.861024 6.599492 4.739281 3.123412 33 H 6.731878 3.330248 4.887689 4.255357 2.134242 34 H 4.165475 4.768257 5.749175 0.974504 3.209105 35 H 2.834440 2.249370 6.202212 3.358453 4.122658 36 H 2.452819 7.156058 10.634410 6.078514 6.864854 37 H 4.417722 8.637067 11.407178 6.614216 7.305324 38 H 6.771090 10.732162 12.757583 8.027800 8.818482 39 H 7.120636 9.729075 9.893807 5.846363 7.485942 40 H 4.918540 7.346104 8.078375 3.670543 5.633440 41 H 6.582491 4.511687 2.585894 2.263283 3.717635 42 H 8.834336 4.505982 2.589182 5.989971 6.016201 43 H 7.291886 2.556638 4.508652 5.761188 5.359205 44 H 4.094734 2.295672 6.138695 3.359560 2.079119 45 H 3.531319 3.836652 6.740429 2.705850 2.048157 46 H 4.207404 4.672447 5.544574 2.582475 5.136188 47 H 3.481073 4.401200 6.593681 3.918618 5.940823 48 H 4.619244 3.528188 4.881581 3.307367 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441953 0.000000 9 N 9.224530 11.339851 7.628577 0.000000 10 C 1.319566 1.359512 5.768341 10.033103 0.000000 11 C 2.201648 1.320678 5.661085 11.375032 2.088874 12 C 2.435536 3.602604 3.348206 10.005485 3.474997 13 C 3.281330 4.363595 2.969773 10.016372 4.256150 14 C 4.615370 5.856766 2.477443 10.048892 5.712128 15 C 5.708742 6.853081 3.164456 10.350808 6.722562 16 C 4.747938 6.427264 1.301709 8.885663 6.007066 17 C 6.097791 8.074004 2.308075 7.753215 7.414887 18 C 5.302769 7.402023 1.381215 6.860041 6.610623 19 C 8.298163 10.464970 6.488034 1.157928 9.188552 20 C 5.691601 7.916912 2.466481 5.385886 6.925909 21 C 6.609068 8.853594 3.731781 4.830894 7.807826 22 C 7.330638 9.584879 4.877068 3.508256 8.428311 23 C 7.241299 9.463691 5.082467 2.596092 8.246569 24 C 6.413788 8.592433 4.250736 3.508549 7.414110 25 C 5.583011 7.776520 2.869318 4.832098 6.709134 26 C 3.968023 4.256252 4.434173 11.372013 4.565712 27 C 4.310790 4.309652 5.216601 11.584935 4.639552 28 C 5.374700 4.839099 6.565066 12.913627 5.453170 29 C 6.067126 5.297854 7.223615 13.977392 6.132110 30 C 5.829041 5.250589 6.683869 13.809290 6.075724 31 C 4.846781 4.747581 5.348163 12.568913 5.340431 32 H 2.099629 2.152039 6.401091 9.770124 1.080738 33 H 3.229956 2.150800 6.133845 12.303156 3.150019 34 H 3.214921 4.976149 1.978420 8.181289 4.337803 35 H 5.108554 6.101356 3.321217 10.943631 6.142852 36 H 6.974140 8.972920 3.350902 7.706311 8.280255 37 H 6.979398 9.173263 4.068969 5.637105 8.202786 38 H 8.164867 10.402392 5.836394 3.487609 9.234839 39 H 6.665352 8.738787 4.893289 3.488196 7.544878 40 H 5.159888 7.246304 2.520732 5.647889 6.256486 41 H 4.110392 4.391743 4.985093 10.808742 4.448990 42 H 7.003628 6.004555 8.298707 14.987674 6.939938 43 H 6.625822 5.928433 7.431464 14.701730 6.849049 44 H 3.264252 3.971082 4.035030 10.905898 4.128826 45 H 2.521540 4.196621 2.733658 9.136807 3.756204 46 H 5.583369 6.871564 2.968412 9.613067 6.584724 47 H 6.623828 7.853603 3.464570 10.531421 7.699821 48 H 6.029627 6.830796 4.169455 11.308852 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827259 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518793 1.506664 2.483359 17 C 7.216297 4.762571 4.810622 3.914174 4.677917 18 C 6.680958 4.355708 4.268603 3.669743 4.344295 19 C 10.414822 8.933276 8.936880 8.922528 9.254908 20 C 7.408288 5.334110 5.287143 4.936554 5.475472 21 C 8.397413 6.367052 6.524181 6.143350 6.765252 22 C 9.284340 7.446933 7.594042 7.342823 7.879596 23 C 9.285500 7.636696 7.628365 7.536952 7.918400 24 C 8.402840 6.804494 6.607798 6.599983 6.859456 25 C 7.418373 5.607359 5.350814 5.237072 5.548807 26 C 3.205120 2.506571 1.523981 2.531170 3.006482 27 C 3.592945 3.568787 2.536969 3.623756 3.675407 28 C 4.221243 4.698803 3.806976 4.768884 4.683791 29 C 4.521299 5.054430 4.348114 5.121327 5.137410 30 C 4.214087 4.367919 3.843128 4.414490 4.679856 31 C 3.558429 3.090516 2.553828 3.112257 3.643509 32 H 3.132475 4.460902 5.181553 6.618766 7.568363 33 H 1.081515 2.856848 3.537780 4.810475 5.840035 34 H 4.349052 2.645334 1.931024 2.509584 3.071827 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138790 5.719132 5.868578 4.950108 5.679093 37 H 8.632771 6.514274 6.807184 6.304177 7.042528 38 H 10.123232 8.306623 8.554137 8.274256 8.860675 39 H 8.657793 7.268997 6.956977 7.080242 7.202136 40 H 6.865049 5.126917 4.638910 4.612759 4.771660 41 H 3.906427 3.820736 2.739676 3.875073 3.819048 42 H 5.344940 6.099451 5.431050 6.173115 6.106489 43 H 4.867169 5.044430 4.688195 5.085136 5.397049 44 H 2.736019 1.091208 2.188964 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001444 4.198232 2.769884 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239787 2.812118 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715933 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539919 4.939367 3.765108 2.454999 2.421154 25 C 4.155709 3.758882 2.487239 3.722135 1.400448 26 C 3.861020 6.236324 5.758794 10.319570 6.777485 27 C 4.886738 7.252577 6.585417 10.596394 7.417765 28 C 6.136788 8.537791 7.935465 11.943674 8.799121 29 C 6.574814 8.974339 8.560616 12.967921 9.573783 30 C 5.854497 8.179356 7.946962 12.750289 9.092483 31 C 4.506595 6.813991 6.585668 11.490530 7.752107 32 H 6.802844 8.040655 7.145077 9.018860 7.253712 33 H 5.688110 7.593663 7.199296 11.311514 8.078150 34 H 2.489307 4.244967 3.229121 7.127217 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818113 2.734891 2.724664 4.588568 2.160819 38 H 6.861873 5.068418 4.649415 2.673559 3.405615 39 H 6.185299 5.879618 4.636446 2.673580 3.405811 40 H 3.776287 4.027407 2.685774 4.597581 2.150696 41 H 4.924931 7.180518 6.337263 9.863889 6.984231 42 H 7.639951 10.041082 9.638728 13.993004 10.647196 43 H 6.488302 8.720045 8.631039 13.624669 9.850633 44 H 3.342962 5.069712 4.941459 9.816853 6.063092 45 H 2.571674 3.923358 3.505839 8.053072 4.429518 46 H 2.756886 4.791187 4.174101 8.553889 5.068603 47 H 2.695078 4.494730 4.395842 9.426923 5.581221 48 H 3.437677 5.711745 5.399167 10.229305 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038245 9.086637 9.048505 7.955364 6.740408 27 C 8.739102 9.657161 9.422635 8.215965 7.123591 28 C 10.121011 11.043048 10.790859 9.565845 8.493947 29 C 10.854810 11.875922 11.752467 10.585755 9.433723 30 C 10.305460 11.423959 11.461799 10.391237 9.153563 31 C 8.942503 10.082153 10.175660 9.154056 7.887084 32 H 8.053751 8.509270 8.218732 7.431116 6.914201 33 H 9.089975 10.064604 10.129370 9.234842 8.168234 34 H 5.155061 6.041614 5.872899 4.756714 3.573797 35 H 6.798205 8.069748 8.394605 7.545755 6.169690 36 H 2.924848 4.245391 5.261187 5.279997 4.283677 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130205 8.762009 7.500262 6.509144 42 H 11.934110 12.945624 12.796049 11.609965 10.478160 43 H 11.013438 12.183991 12.307534 11.286102 10.016410 44 H 7.009687 8.170460 8.489838 7.732954 6.498097 45 H 5.364839 6.456169 6.741681 6.029224 4.846731 46 H 6.425396 7.411065 7.280361 6.125291 4.893895 47 H 6.780574 7.934236 8.075931 7.110764 5.798509 48 H 7.825678 8.926522 8.915933 7.805364 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533414 5.463450 6.245023 7.015350 7.070330 33 H 3.044873 3.539211 3.907237 3.884197 3.429549 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287378 8.326566 9.605335 10.008504 9.167048 37 H 8.326592 9.166244 10.530211 11.147921 10.474853 38 H 10.060571 10.676106 12.062227 12.863708 12.365133 39 H 8.191971 8.270342 9.572091 10.686428 10.632194 40 H 5.930922 6.198299 7.549124 8.540839 8.353759 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457249 4.471187 5.688342 6.113787 5.417551 46 H 3.347457 3.694221 4.800326 5.516626 5.289994 47 H 4.007619 4.731012 5.656734 5.990203 5.435517 48 H 2.667859 3.178203 3.938756 4.281077 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376326 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966562 4.925379 0.000000 35 H 2.796664 7.125225 4.720290 3.515151 0.000000 36 H 7.805776 8.861824 8.518097 5.285654 5.201921 37 H 9.093330 8.518725 9.255040 5.684089 6.805463 38 H 11.009718 9.277814 10.904896 7.065656 8.938846 39 H 9.467676 7.466488 9.520764 5.037290 8.088513 40 H 7.143568 6.520090 7.581324 2.783042 5.628320 41 H 3.371842 5.124890 4.128227 3.185750 4.516332 42 H 3.388286 7.773746 4.646211 6.937074 6.028485 43 H 2.134549 7.863590 3.942385 6.556769 4.534119 44 H 2.799701 5.165079 2.694313 3.631150 2.580014 45 H 4.099135 4.604476 3.798627 2.526103 3.094582 46 H 4.288492 7.319821 6.177229 2.624048 3.062932 47 H 4.442076 8.545883 6.759352 3.893949 2.514806 48 H 3.111715 7.776605 5.647132 3.725490 2.483793 36 37 38 39 40 36 H 0.000000 37 H 2.304685 0.000000 38 H 4.709131 2.464188 0.000000 39 H 6.294413 4.960135 4.302288 0.000000 40 H 4.753696 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866631 10.172132 7.449916 5.536328 42 H 11.070715 12.231006 13.937751 11.671633 9.565950 43 H 9.655847 11.097125 13.091948 11.581314 9.260911 44 H 5.955742 7.009163 8.973067 8.261360 6.070400 45 H 4.829086 5.474665 7.277621 6.600978 4.538276 46 H 5.804382 6.861021 8.438276 6.353430 4.009281 47 H 5.388498 6.968862 8.867519 7.527538 5.133058 48 H 6.710699 8.105457 9.918227 8.070878 5.680712 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966557 4.506729 0.000000 45 H 4.552398 7.169207 6.066714 1.778070 0.000000 46 H 3.522709 6.479635 6.126790 4.755430 4.377641 47 H 4.895991 6.910687 6.020166 4.915374 4.848562 48 H 3.518290 5.183626 4.622042 4.442278 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923288799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000010 -0.000004 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000070 -0.000002973 -0.000001243 2 9 -0.000001070 -0.000001272 -0.000000275 3 9 0.000000926 0.000002914 0.000000980 4 8 0.000000402 0.000000927 0.000000220 5 7 -0.000002191 0.000000626 0.000000787 6 7 -0.000002019 0.000001586 0.000001377 7 7 -0.000003147 0.000002209 0.000001780 8 7 0.000000738 -0.000000924 -0.000000465 9 7 0.000001296 0.000001234 0.000000159 10 6 -0.000002438 0.000002041 0.000001520 11 6 -0.000002454 0.000001289 0.000001120 12 6 -0.000001256 -0.000000211 0.000000243 13 6 -0.000000055 -0.000000131 0.000000164 14 6 0.000000593 -0.000001048 -0.000000563 15 6 0.000001764 -0.000000948 -0.000000935 16 6 0.000000221 -0.000001495 -0.000000775 17 6 0.000000252 -0.000002613 -0.000001137 18 6 0.000000402 -0.000001510 -0.000000746 19 6 0.000001116 0.000000802 -0.000000020 20 6 0.000000544 -0.000000870 -0.000000550 21 6 0.000000203 -0.000001467 -0.000000654 22 6 0.000000328 -0.000000834 -0.000000479 23 6 0.000000984 0.000000174 -0.000000144 24 6 0.000001304 0.000000757 -0.000000216 25 6 0.000001336 0.000000132 -0.000000236 26 6 0.000000014 0.000000360 0.000000125 27 6 0.000000512 0.000001448 0.000000517 28 6 0.000000649 0.000001858 0.000000418 29 6 0.000000020 0.000001185 0.000000546 30 6 -0.000000429 0.000000078 0.000000186 31 6 -0.000000459 -0.000000205 -0.000000173 32 1 -0.000002781 0.000002925 0.000002027 33 1 -0.000002565 0.000000823 0.000001104 34 1 0.000000511 0.000000563 0.000000073 35 1 0.000000127 -0.000001765 -0.000000725 36 1 0.000000036 -0.000003309 -0.000001368 37 1 -0.000000267 -0.000002259 -0.000000849 38 1 0.000000047 -0.000001274 -0.000000532 39 1 0.000001844 0.000001547 0.000000137 40 1 0.000001521 0.000000548 -0.000000200 41 1 0.000000864 0.000002017 0.000000631 42 1 0.000000140 0.000001497 0.000000594 43 1 -0.000000809 -0.000000468 0.000000057 44 1 -0.000001847 -0.000000916 0.000000161 45 1 -0.000001520 -0.000000609 0.000000197 46 1 0.000002279 -0.000000203 -0.000000692 47 1 0.000002297 -0.000001615 -0.000001328 48 1 0.000001968 -0.000000618 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000044 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 74 DE= -2.18D-11 DEPred=-1.03D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00211 0.00336 0.00371 0.00586 Eigenvalues --- 0.00729 0.00952 0.00953 0.01386 0.01632 Eigenvalues --- 0.01743 0.01786 0.01856 0.02029 0.02097 Eigenvalues --- 0.02128 0.02148 0.02157 0.02184 0.02202 Eigenvalues --- 0.02209 0.02211 0.02224 0.02234 0.02236 Eigenvalues --- 0.02256 0.02266 0.02270 0.02288 0.02376 Eigenvalues --- 0.02493 0.02543 0.03335 0.04270 0.04501 Eigenvalues --- 0.04924 0.04985 0.05153 0.05503 0.05572 Eigenvalues --- 0.05662 0.05930 0.06742 0.06896 0.07833 Eigenvalues --- 0.07990 0.08547 0.08638 0.09439 0.12734 Eigenvalues --- 0.14674 0.15434 0.15827 0.15938 0.15946 Eigenvalues --- 0.15987 0.15995 0.16000 0.16004 0.16011 Eigenvalues --- 0.16019 0.16034 0.16341 0.17424 0.18122 Eigenvalues --- 0.18479 0.19819 0.21680 0.21956 0.22128 Eigenvalues --- 0.22354 0.22962 0.23058 0.23503 0.24037 Eigenvalues --- 0.24438 0.24645 0.24872 0.24955 0.25135 Eigenvalues --- 0.25223 0.25431 0.25883 0.26014 0.27927 Eigenvalues --- 0.29367 0.29841 0.30481 0.30860 0.31094 Eigenvalues --- 0.33407 0.33963 0.34475 0.34571 0.34640 Eigenvalues --- 0.34735 0.34831 0.34989 0.35402 0.35484 Eigenvalues --- 0.35498 0.35517 0.35566 0.35600 0.35654 Eigenvalues --- 0.35836 0.35976 0.36157 0.36655 0.38347 Eigenvalues --- 0.38942 0.39123 0.39570 0.42094 0.42533 Eigenvalues --- 0.42889 0.43889 0.45652 0.45841 0.46067 Eigenvalues --- 0.46798 0.46993 0.47271 0.47593 0.48064 Eigenvalues --- 0.48683 0.50081 0.50789 0.51446 0.52405 Eigenvalues --- 0.53331 0.53626 0.54222 0.56243 0.60519 Eigenvalues --- 0.65082 0.68352 1.30316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.32341128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52661469D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15802 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 -0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 -0.00000 -0.00000 1.23711 D6 -0.88268 0.00000 0.00000 -0.00000 -0.00000 -0.88268 D7 -2.98088 0.00000 0.00000 -0.00000 -0.00000 -2.98088 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 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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 0.000016 0.000004 NO Predicted change in Energy=-5.200760D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947541 6.664976 2 9 0 -2.011436 10.803159 2.889711 3 9 0 2.350525 9.529335 -0.057318 4 8 0 1.107024 8.410687 4.442314 5 7 0 1.134134 11.170776 5.057473 6 7 0 2.182756 10.901527 5.860794 7 7 0 2.701589 12.555789 4.412618 8 7 0 -0.483076 7.355949 6.490680 9 7 0 3.712698 4.224886 12.039293 10 6 0 3.095454 11.756199 5.439165 11 6 0 1.462060 12.153113 4.199053 12 6 0 -0.086759 10.392972 5.137943 13 6 0 -0.044987 9.172824 4.182739 14 6 0 -1.330250 8.307986 4.366146 15 6 0 -1.303598 7.079403 3.446992 16 6 0 -1.463265 7.860870 5.798777 17 6 0 -2.194694 7.255985 8.035859 18 6 0 -0.876002 7.013153 7.769686 19 6 0 2.938080 4.698195 11.320444 20 6 0 0.107471 6.424422 8.696817 21 6 0 -0.142988 6.371980 10.074299 22 6 0 0.779607 5.803762 10.938390 23 6 0 1.975763 5.285694 10.427636 24 6 0 2.242393 5.340177 9.055295 25 6 0 1.310163 5.907485 8.199260 26 6 0 0.061125 9.664452 2.744142 27 6 0 1.175343 9.353116 1.965872 28 6 0 1.265916 9.842405 0.671861 29 6 0 0.286740 10.640928 0.103434 30 6 0 -0.829754 10.957566 0.870870 31 6 0 -0.920161 10.467488 2.162849 32 1 0 4.075908 11.809006 5.890736 33 1 0 0.774327 12.537259 3.458020 34 1 0 0.973663 7.975166 5.303821 35 1 0 -2.195495 8.928286 4.118791 36 1 0 -2.751206 7.051499 8.938422 37 1 0 -1.057076 6.792536 10.479360 38 1 0 0.584404 5.766297 12.004024 39 1 0 3.171373 4.937408 8.667826 40 1 0 1.505795 5.947173 7.133994 41 1 0 1.965637 8.736293 2.373689 42 1 0 0.400118 11.002529 -0.911412 43 1 0 -1.629013 11.578381 0.483639 44 1 0 -0.935048 11.038172 4.903730 45 1 0 -0.171281 10.052959 6.171622 46 1 0 -0.415684 6.478946 3.655587 47 1 0 -2.191477 6.465241 3.611222 48 1 0 -1.283133 7.386036 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828327 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226026 4.800454 0.000000 5 N 5.455290 3.837831 5.507724 2.827940 0.000000 6 N 5.987656 5.140843 6.077426 3.061628 1.348120 7 N 7.641803 5.253909 5.409528 4.441327 2.188839 8 N 2.555507 5.214032 7.458497 2.799410 4.384330 9 N 9.343822 12.639393 13.278580 9.056741 10.180382 10 C 7.260435 5.786911 5.977053 4.017464 2.082112 11 C 6.584009 3.949928 5.078412 3.767091 1.345142 12 C 4.072468 2.987840 5.803185 2.416293 1.449838 13 C 4.022175 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723285 3.831182 5.624497 2.928153 5.027476 16 C 1.734116 4.173755 7.184888 2.957816 4.272176 17 C 1.716956 6.252909 9.556498 5.014803 5.939483 18 C 2.539531 6.282318 8.831966 4.117875 5.355611 19 C 8.188708 11.525866 12.374918 8.027704 9.185496 20 C 3.984514 7.575328 9.555452 4.800537 6.068503 21 C 4.696659 8.645505 10.901200 6.118669 7.058896 22 C 6.071681 9.877507 11.715514 7.007300 7.969674 23 C 6.755360 10.156796 11.317385 6.807670 8.011316 24 C 6.293535 9.271121 10.029978 5.656562 7.155886 25 C 4.977567 7.949337 9.075859 4.519063 6.132213 26 C 5.240834 2.369252 3.620467 2.355763 2.961733 27 C 6.417436 3.621003 2.346359 2.650586 3.586584 28 C 7.575754 4.072216 1.343909 4.036258 4.584270 29 C 7.801876 3.615422 2.349614 4.946991 5.053842 30 C 6.868977 2.344340 3.607707 4.795093 4.629251 31 C 5.549114 1.353472 4.062838 3.679113 3.618507 32 H 8.065807 6.861024 6.599484 4.739279 3.123412 33 H 6.731867 3.330248 4.887699 4.255363 2.134242 34 H 4.165475 4.768259 5.749174 0.974504 3.209105 35 H 2.834440 2.249370 6.202213 3.358453 4.122658 36 H 2.452820 7.156055 10.634409 6.078513 6.864843 37 H 4.417725 8.637053 11.407164 6.614202 7.305288 38 H 6.771091 10.732152 12.757571 8.027789 8.818456 39 H 7.120634 9.729089 9.893822 5.846380 7.485978 40 H 4.918536 7.346119 8.078392 3.670567 5.633480 41 H 6.582491 4.511688 2.585895 2.263282 3.717634 42 H 8.834335 4.505982 2.589182 5.989970 6.016201 43 H 7.291884 2.556638 4.508652 5.761188 5.359205 44 H 4.094723 2.295674 6.138695 3.359559 2.079119 45 H 3.531308 3.836654 6.740428 2.705850 2.048157 46 H 4.207404 4.672453 5.544587 2.582480 5.136193 47 H 3.481084 4.401196 6.593682 3.918621 5.940824 48 H 4.619252 3.528191 4.881579 3.307360 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441954 0.000000 9 N 9.224538 11.339861 7.628576 0.000000 10 C 1.319566 1.359512 5.768342 10.033113 0.000000 11 C 2.201648 1.320678 5.661086 11.375039 2.088874 12 C 2.435536 3.602604 3.348205 10.005488 3.474997 13 C 3.281329 4.363596 2.969773 10.016373 4.256149 14 C 4.615370 5.856767 2.477443 10.048891 5.712128 15 C 5.708742 6.853084 3.164455 10.350803 6.722562 16 C 4.747937 6.427263 1.301709 8.885663 6.007065 17 C 6.097782 8.073994 2.308075 7.753214 7.414878 18 C 5.302765 7.402018 1.381215 6.860040 6.610619 19 C 8.298169 10.464978 6.488034 1.157928 9.188560 20 C 5.691599 7.916911 2.466481 5.385886 6.925907 21 C 6.609047 8.853572 3.731779 4.830894 7.807803 22 C 7.330621 9.584862 4.877066 3.508256 8.428293 23 C 7.241303 9.463696 5.082466 2.596092 8.246575 24 C 6.413814 8.592460 4.250737 3.508548 7.414139 25 C 5.583036 7.776546 2.869320 4.832098 6.709162 26 C 3.968021 4.256253 4.434173 11.372014 4.565710 27 C 4.310786 4.309653 5.216601 11.584936 4.639548 28 C 5.374697 4.839099 6.565066 12.913627 5.453166 29 C 6.067123 5.297854 7.223616 13.977393 6.132107 30 C 5.829040 5.250589 6.683869 13.809291 6.075723 31 C 4.846781 4.747582 5.348163 12.568915 5.340430 32 H 2.099629 2.152039 6.401092 9.770135 1.080738 33 H 3.229956 2.150799 6.133846 12.303163 3.150019 34 H 3.214920 4.976151 1.978422 8.181290 4.337802 35 H 5.108555 6.101355 3.321217 10.943631 6.142851 36 H 6.974130 8.972908 3.350902 7.706309 8.280244 37 H 6.979360 9.173222 4.068965 5.637106 8.202745 38 H 8.164838 10.402361 5.836392 3.487609 9.234808 39 H 6.665396 8.738834 4.893291 3.488196 7.544927 40 H 5.159936 7.246352 2.520736 5.647889 6.256537 41 H 4.110387 4.391743 4.985093 10.808742 4.448985 42 H 7.003626 6.004555 8.298707 14.987674 6.939934 43 H 6.625822 5.928433 7.431464 14.701731 6.849047 44 H 3.264253 3.971081 4.035029 10.905900 4.128826 45 H 2.521541 4.196621 2.733657 9.136810 3.756206 46 H 5.583372 6.871572 2.968405 9.613056 6.584728 47 H 6.623830 7.853605 3.464575 10.531422 7.699822 48 H 6.029621 6.830794 4.169451 11.308843 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956859 2.518793 1.506664 2.483360 17 C 7.216287 4.762562 4.810619 3.914175 4.677920 18 C 6.680953 4.355703 4.268601 3.669743 4.344296 19 C 10.414828 8.933278 8.936881 8.922527 9.254903 20 C 7.408286 5.334107 5.287141 4.936554 5.475471 21 C 8.397392 6.367036 6.524171 6.143347 6.765254 22 C 9.284323 7.446920 7.594034 7.342821 7.879597 23 C 9.285504 7.636697 7.628365 7.536951 7.918396 24 C 8.402863 6.804509 6.607806 6.599984 6.859448 25 C 7.418396 5.607374 5.350823 5.237074 5.548800 26 C 3.205123 2.506571 1.523981 2.531171 3.006484 27 C 3.592949 3.568787 2.536968 3.623757 3.675410 28 C 4.221247 4.698803 3.806976 4.768885 4.683794 29 C 4.521302 5.054431 4.348114 5.121327 5.137413 30 C 4.214089 4.367920 3.843129 4.414491 4.679859 31 C 3.558431 3.090518 2.553828 3.112257 3.643510 32 H 3.132476 4.460902 5.181552 6.618766 7.568362 33 H 1.081515 2.856847 3.537783 4.810477 5.840041 34 H 4.349055 2.645334 1.931024 2.509585 3.071827 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138777 5.719122 5.868575 4.950109 5.679098 37 H 8.632733 6.514245 6.807168 6.304173 7.042533 38 H 10.123205 8.306603 8.554126 8.274253 8.860677 39 H 8.657833 7.269022 6.956991 7.080244 7.202126 40 H 6.865092 5.126946 4.638929 4.612762 4.771648 41 H 3.906430 3.820734 2.739676 3.875074 3.819051 42 H 5.344942 6.099451 5.431050 6.173116 6.106492 43 H 4.867170 5.044432 4.688196 5.085136 5.397051 44 H 2.736018 1.091208 2.188964 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189007 46 H 6.001453 4.198234 2.769889 2.164881 1.091995 47 H 6.785703 4.710392 3.502151 2.169638 1.092015 48 H 5.788087 4.239785 2.812114 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758792 10.319571 6.777484 27 C 4.886739 7.252576 6.585416 10.596394 7.417765 28 C 6.136789 8.537790 7.935464 11.943674 8.799121 29 C 6.574814 8.974337 8.560615 12.967922 9.573782 30 C 5.854497 8.179354 7.946961 12.750290 9.092482 31 C 4.506595 6.813989 6.585666 11.490532 7.752107 32 H 6.802843 8.040647 7.145073 9.018870 7.253712 33 H 5.688108 7.593652 7.199291 11.311519 8.078148 34 H 2.489309 4.244967 3.229120 7.127218 3.829820 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734896 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180518 6.337263 9.863889 6.984230 42 H 7.639951 10.041081 9.638727 13.993005 10.647195 43 H 6.488301 8.720042 8.631037 13.624670 9.850633 44 H 3.342958 5.069702 4.941453 9.816855 6.063089 45 H 2.571671 3.923346 3.505832 8.053074 4.429515 46 H 2.756882 4.791185 4.174096 8.553878 5.068596 47 H 2.695082 4.494742 4.395851 9.426925 5.581228 48 H 3.437678 5.711749 5.399167 10.229297 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086630 9.048505 7.955372 6.740416 27 C 8.739094 9.657153 9.422635 8.215973 7.123600 28 C 10.121003 11.043041 10.790859 9.565853 8.493956 29 C 10.854802 11.875915 11.752467 10.585762 9.433731 30 C 10.305452 11.423953 11.461799 10.391245 9.153571 31 C 8.942495 10.082146 10.175661 9.154064 7.887093 32 H 8.053728 8.509252 8.218739 7.431148 6.914230 33 H 9.089955 10.064589 10.129373 9.234863 8.168254 34 H 5.155053 6.041608 5.872900 4.756722 3.573808 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326804 9.130197 8.762008 7.500270 6.509153 42 H 11.934102 12.945616 12.796049 11.609972 10.478167 43 H 11.013430 12.183985 12.307534 11.286109 10.016417 44 H 7.009671 8.170447 8.489839 7.732967 6.498110 45 H 5.364820 6.456156 6.741682 6.029239 4.846746 46 H 6.425392 7.411060 7.280351 6.125277 4.893881 47 H 6.780587 7.934247 8.075935 7.110760 5.798505 48 H 7.825677 8.926520 8.915926 7.805354 6.523527 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463445 6.245017 7.015345 7.070328 33 H 3.044880 3.539220 3.907247 3.884206 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022200 4.969739 5.021726 4.065983 36 H 7.287375 8.326565 9.605335 10.008503 9.167046 37 H 8.326577 9.166229 10.530196 11.147906 10.474838 38 H 10.060560 10.676094 12.062215 12.863696 12.365122 39 H 8.191986 8.270357 9.572106 10.686443 10.632208 40 H 5.930939 6.198318 7.549142 8.540855 8.353775 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969247 4.035040 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347466 3.694233 4.800339 5.516637 5.290004 47 H 4.007618 4.731013 5.656734 5.990200 5.435513 48 H 2.667856 3.178199 3.938754 4.281077 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966560 4.925383 0.000000 35 H 2.796664 7.125225 4.720291 3.515151 0.000000 36 H 7.805774 8.861814 8.518084 5.285653 5.201921 37 H 9.093315 8.518683 9.255004 5.684076 6.805458 38 H 11.009707 9.277781 10.904870 7.065646 8.938843 39 H 9.467691 7.466543 9.520800 5.037305 8.088516 40 H 7.143585 6.520143 7.581363 2.783066 5.628324 41 H 3.371842 5.124883 4.128236 3.185749 4.516332 42 H 3.388286 7.773741 4.646220 6.937074 6.028485 43 H 2.134549 7.863587 3.942389 6.556770 4.534119 44 H 2.799702 5.165080 2.694310 3.631150 2.580014 45 H 4.099136 4.604478 3.798625 2.526103 3.094583 46 H 4.288500 7.319824 6.177241 2.624049 3.062932 47 H 4.442073 8.545884 6.759354 3.893954 2.514803 48 H 3.111716 7.776597 5.647136 3.725484 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866616 10.172120 7.449932 5.536348 42 H 11.070714 12.230991 13.937739 11.671647 9.565966 43 H 9.655844 11.097111 13.091937 11.581327 9.260926 44 H 5.955730 7.009134 8.973047 8.261382 6.070425 45 H 4.829074 5.474632 7.277600 6.601003 4.538307 46 H 5.804380 6.861020 8.438273 6.353413 4.009262 47 H 5.388511 6.968881 8.867535 7.527529 5.133044 48 H 6.710705 8.105460 9.918226 8.070864 5.680698 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966558 4.506731 0.000000 45 H 4.552397 7.169208 6.066716 1.778070 0.000000 46 H 3.522721 6.479646 6.126798 4.755433 4.377640 47 H 4.895994 6.910685 6.020161 4.915372 4.848563 48 H 3.518285 5.183627 4.622046 4.442279 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923191918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000014 0.000005 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 575. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3036 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 575. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000009 -0.000002939 -0.000001182 2 9 -0.000000982 -0.000001338 -0.000000283 3 9 0.000001041 0.000002879 0.000000883 4 8 0.000000450 0.000000840 0.000000250 5 7 -0.000002052 0.000000802 0.000001086 6 7 -0.000002127 0.000001346 0.000000906 7 7 -0.000002781 0.000002240 0.000001723 8 7 0.000000530 -0.000000877 -0.000000637 9 7 0.000001275 0.000001259 0.000000140 10 6 -0.000002646 0.000002291 0.000001727 11 6 -0.000002572 0.000000938 0.000001186 12 6 -0.000001337 -0.000000158 0.000000326 13 6 -0.000000141 -0.000000028 0.000000028 14 6 0.000000597 -0.000001034 -0.000000643 15 6 0.000001836 -0.000000861 -0.000000823 16 6 0.000000602 -0.000001634 -0.000000592 17 6 0.000000019 -0.000002676 -0.000001088 18 6 0.000000505 -0.000001415 -0.000000977 19 6 0.000001030 0.000000847 -0.000000100 20 6 0.000000611 -0.000000961 -0.000000529 21 6 0.000000194 -0.000001440 -0.000000509 22 6 0.000000399 -0.000000970 -0.000000512 23 6 0.000001054 0.000000156 -0.000000145 24 6 0.000001382 0.000000797 0.000000022 25 6 0.000001306 0.000000106 -0.000000327 26 6 0.000000038 0.000000441 0.000000138 27 6 0.000000459 0.000001457 0.000000487 28 6 0.000000518 0.000001831 0.000000644 29 6 0.000000126 0.000001187 0.000000421 30 6 -0.000000459 0.000000115 0.000000189 31 6 -0.000000463 -0.000000273 0.000000080 32 1 -0.000002799 0.000002946 0.000001996 33 1 -0.000002589 0.000000841 0.000001013 34 1 0.000000474 0.000000545 0.000000081 35 1 0.000000101 -0.000001747 -0.000000778 36 1 0.000000011 -0.000003304 -0.000001355 37 1 -0.000000314 -0.000002304 -0.000000862 38 1 0.000000006 -0.000001317 -0.000000558 39 1 0.000001847 0.000001628 0.000000123 40 1 0.000001553 0.000000623 -0.000000188 41 1 0.000000837 0.000002030 0.000000580 42 1 0.000000120 0.000001503 0.000000575 43 1 -0.000000829 -0.000000447 0.000000032 44 1 -0.000001861 -0.000000927 0.000000154 45 1 -0.000001491 -0.000000556 0.000000145 46 1 0.000002270 -0.000000184 -0.000000734 47 1 0.000002304 -0.000001632 -0.000001298 48 1 0.000001942 -0.000000629 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000079 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 75 DE= -6.82D-12 DEPred=-5.20D-12 R= 1.31D+00 Trust test= 1.31D+00 RLast= 5.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00190 0.00362 0.00555 0.00716 Eigenvalues --- 0.00806 0.00950 0.01138 0.01595 0.01694 Eigenvalues --- 0.01740 0.01810 0.01881 0.02014 0.02102 Eigenvalues --- 0.02145 0.02151 0.02159 0.02181 0.02201 Eigenvalues --- 0.02209 0.02211 0.02224 0.02234 0.02250 Eigenvalues --- 0.02260 0.02270 0.02276 0.02371 0.02486 Eigenvalues --- 0.02500 0.02636 0.03196 0.04104 0.04512 Eigenvalues --- 0.04905 0.05156 0.05461 0.05539 0.05569 Eigenvalues --- 0.05682 0.06020 0.06723 0.06967 0.07938 Eigenvalues --- 0.08502 0.08608 0.08998 0.09799 0.12838 Eigenvalues --- 0.14623 0.15438 0.15846 0.15938 0.15943 Eigenvalues --- 0.15989 0.15994 0.16000 0.16004 0.16009 Eigenvalues --- 0.16029 0.16047 0.16277 0.17437 0.18082 Eigenvalues --- 0.18661 0.19875 0.21873 0.21977 0.22240 Eigenvalues --- 0.22619 0.23015 0.23072 0.23589 0.24062 Eigenvalues --- 0.24463 0.24660 0.24863 0.25003 0.25108 Eigenvalues --- 0.25207 0.25489 0.25892 0.26045 0.28303 Eigenvalues --- 0.29472 0.29811 0.30627 0.30663 0.31520 Eigenvalues --- 0.33429 0.34115 0.34543 0.34583 0.34676 Eigenvalues --- 0.34708 0.34963 0.35140 0.35391 0.35485 Eigenvalues --- 0.35499 0.35520 0.35556 0.35609 0.35667 Eigenvalues --- 0.35810 0.35957 0.36160 0.37425 0.38647 Eigenvalues --- 0.39137 0.39516 0.40010 0.42094 0.42533 Eigenvalues --- 0.42852 0.43832 0.45620 0.45838 0.46218 Eigenvalues --- 0.46834 0.47011 0.47332 0.47630 0.48064 Eigenvalues --- 0.48351 0.49785 0.50425 0.51954 0.53056 Eigenvalues --- 0.53515 0.54184 0.55436 0.56306 0.60405 Eigenvalues --- 0.64860 0.68525 1.30438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.10074937D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69918871D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -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 0.000015 0.000004 NO Predicted change in Energy=-1.557469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947542 6.664978 2 9 0 -2.011437 10.803162 2.889711 3 9 0 2.350519 9.529326 -0.057321 4 8 0 1.107022 8.410689 4.442316 5 7 0 1.134140 11.170776 5.057469 6 7 0 2.182757 10.901530 5.860797 7 7 0 2.701602 12.555781 4.412612 8 7 0 -0.483075 7.355954 6.490684 9 7 0 3.712699 4.224884 12.039293 10 6 0 3.095459 11.756199 5.439168 11 6 0 1.462074 12.153105 4.199042 12 6 0 -0.086756 10.392979 5.137941 13 6 0 -0.044987 9.172828 4.182739 14 6 0 -1.330251 8.307992 4.366150 15 6 0 -1.303602 7.079409 3.446997 16 6 0 -1.463264 7.860875 5.798781 17 6 0 -2.194696 7.255982 8.035861 18 6 0 -0.876003 7.013154 7.769688 19 6 0 2.938081 4.698193 11.320444 20 6 0 0.107470 6.424421 8.696819 21 6 0 -0.143000 6.371954 10.074297 22 6 0 0.779595 5.803735 10.938388 23 6 0 1.975764 5.285693 10.427637 24 6 0 2.242406 5.340202 9.055300 25 6 0 1.310174 5.907510 8.199264 26 6 0 0.061124 9.664453 2.744141 27 6 0 1.175340 9.353113 1.965870 28 6 0 1.265911 9.842398 0.671858 29 6 0 0.286736 10.640922 0.103431 30 6 0 -0.829757 10.957563 0.870868 31 6 0 -0.920162 10.467489 2.162848 32 1 0 4.075911 11.809007 5.890744 33 1 0 0.774347 12.537245 3.458000 34 1 0 0.973661 7.975172 5.303824 35 1 0 -2.195496 8.928293 4.118797 36 1 0 -2.751209 7.051493 8.938422 37 1 0 -1.057098 6.792489 10.479357 38 1 0 0.584383 5.766249 12.004020 39 1 0 3.171395 4.937454 8.667832 40 1 0 1.505817 5.947218 7.134002 41 1 0 1.965633 8.736289 2.373688 42 1 0 0.400112 11.002520 -0.911416 43 1 0 -1.629015 11.578378 0.483636 44 1 0 -0.935043 11.038181 4.903724 45 1 0 -0.171280 10.052970 6.171620 46 1 0 -0.415686 6.478953 3.655587 47 1 0 -2.191480 6.465245 3.611232 48 1 0 -1.283144 7.386041 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226026 4.800455 0.000000 5 N 5.455298 3.837834 5.507723 2.827937 0.000000 6 N 5.987659 5.140845 6.077435 3.061631 1.348120 7 N 7.641811 5.253916 5.409528 4.441323 2.188839 8 N 2.555507 5.214033 7.458497 2.799409 4.384331 9 N 9.343823 12.639396 13.278581 9.056742 10.180386 10 C 7.260440 5.786916 5.977064 4.017466 2.082111 11 C 6.584019 3.949933 5.078403 3.767084 1.345142 12 C 4.072476 2.987839 5.803185 2.416293 1.449839 13 C 4.022178 2.863011 4.882997 1.405476 2.479373 14 C 2.842632 2.978215 5.882757 2.440625 3.840141 15 C 3.723280 3.831179 5.624495 2.928153 5.027474 16 C 1.734116 4.173755 7.184887 2.957814 4.272177 17 C 1.716956 6.252913 9.556498 5.014804 5.939493 18 C 2.539531 6.282320 8.831967 4.117876 5.355617 19 C 8.188709 11.525868 12.374919 8.027706 9.185500 20 C 3.984514 7.575331 9.555452 4.800538 6.068509 21 C 4.696659 8.645516 10.901208 6.118678 7.058920 22 C 6.071681 9.877516 11.715522 7.007308 7.969695 23 C 6.755360 10.156799 11.317385 6.807671 8.011320 24 C 6.293536 9.271116 10.029971 5.656555 7.155872 25 C 4.977569 7.949331 9.075851 4.519053 6.132197 26 C 5.240836 2.369252 3.620467 2.355764 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586583 28 C 7.575755 4.072216 1.343909 4.036259 4.584270 29 C 7.801878 3.615422 2.349614 4.946992 5.053843 30 C 6.868979 2.344341 3.607707 4.795093 4.629252 31 C 5.549116 1.353472 4.062838 3.679113 3.618508 32 H 8.065810 6.861029 6.599500 4.739283 3.123412 33 H 6.731880 3.330254 4.887676 4.255351 2.134242 34 H 4.165474 4.768257 5.749175 0.974504 3.209102 35 H 2.834440 2.249370 6.202214 3.358453 4.122659 36 H 2.452819 7.156059 10.634410 6.078514 6.864854 37 H 4.417723 8.637071 11.407179 6.614216 7.305327 38 H 6.771090 10.732166 12.757583 8.027801 8.818487 39 H 7.120635 9.729079 9.893808 5.846366 7.485950 40 H 4.918539 7.346106 8.078375 3.670545 5.633445 41 H 6.582491 4.511687 2.585894 2.263283 3.717632 42 H 8.834336 4.505982 2.589182 5.989971 6.016202 43 H 7.291886 2.556638 4.508652 5.761189 5.359208 44 H 4.094737 2.295672 6.138692 3.359560 2.079119 45 H 3.531316 3.836651 6.740429 2.705852 2.048157 46 H 4.207403 4.672447 5.544578 2.582477 5.136189 47 H 3.481075 4.401196 6.593681 3.918618 5.940822 48 H 4.619246 3.528186 4.881580 3.307364 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441953 0.000000 9 N 9.224540 11.339860 7.628577 0.000000 10 C 1.319566 1.359512 5.768341 10.033112 0.000000 11 C 2.201648 1.320678 5.661086 11.375041 2.088874 12 C 2.435536 3.602604 3.348209 10.005494 3.474997 13 C 3.281331 4.363595 2.969775 10.016376 4.256151 14 C 4.615370 5.856767 2.477443 10.048892 5.712129 15 C 5.708743 6.853081 3.164455 10.350804 6.722563 16 C 4.747936 6.427263 1.301709 8.885663 6.007065 17 C 6.097788 8.074003 2.308075 7.753215 7.414884 18 C 5.302768 7.402022 1.381215 6.860041 6.610621 19 C 8.298172 10.464978 6.488034 1.157928 9.188560 20 C 5.691602 7.916913 2.466481 5.385886 6.925909 21 C 6.609069 8.853596 3.731781 4.830893 7.807826 22 C 7.330642 9.584883 4.877068 3.508256 8.428314 23 C 7.241305 9.463697 5.082467 2.596092 8.246575 24 C 6.413796 8.592438 4.250736 3.508548 7.414117 25 C 5.583016 7.776524 2.869317 4.832098 6.709139 26 C 3.968026 4.256254 4.434174 11.372016 4.565716 27 C 4.310793 4.309652 5.216601 11.584938 4.639556 28 C 5.374705 4.839100 6.565066 12.913629 5.453175 29 C 6.067131 5.297858 7.223616 13.977395 6.132117 30 C 5.829046 5.250595 6.683869 13.809294 6.075731 31 C 4.846785 4.747586 5.348164 12.568917 5.340436 32 H 2.099629 2.152039 6.401091 9.770133 1.080738 33 H 3.229956 2.150800 6.133846 12.303164 3.150019 34 H 3.214920 4.976145 1.978420 8.181292 4.337801 35 H 5.108555 6.101358 3.321217 10.943632 6.142853 36 H 6.974136 8.972919 3.350902 7.706311 8.280251 37 H 6.979397 9.173263 4.068969 5.637105 8.202783 38 H 8.164870 10.402396 5.836394 3.487609 9.234841 39 H 6.665363 8.738794 4.893289 3.488196 7.544888 40 H 5.159895 7.246308 2.520731 5.647889 6.256492 41 H 4.110394 4.391740 4.985094 10.808744 4.448992 42 H 7.003634 6.004560 8.298708 14.987676 6.939945 43 H 6.625827 5.928441 7.431464 14.701734 6.849056 44 H 3.264251 3.971081 4.035036 10.905910 4.128825 45 H 2.521539 4.196621 2.733663 9.136819 3.756203 46 H 5.583372 6.871565 2.968408 9.613060 6.584726 47 H 6.623829 7.853603 3.464571 10.531417 7.699822 48 H 6.029626 6.830795 4.169453 11.308846 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339693 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827258 3.914045 2.551045 1.534591 0.000000 16 C 5.435072 2.956862 2.518793 1.506664 2.483359 17 C 7.216298 4.762572 4.810622 3.914174 4.677916 18 C 6.680959 4.355711 4.268604 3.669743 4.344294 19 C 10.414830 8.933285 8.936884 8.922528 9.254904 20 C 7.408290 5.334115 5.287144 4.936554 5.475470 21 C 8.397416 6.367058 6.524183 6.143350 6.765250 22 C 9.284345 7.446940 7.594044 7.342824 7.879594 23 C 9.285506 7.636704 7.628368 7.536952 7.918396 24 C 8.402845 6.804502 6.607801 6.599983 6.859452 25 C 7.418377 5.607366 5.350817 5.237072 5.548804 26 C 3.205119 2.506570 1.523981 2.531171 3.006482 27 C 3.592941 3.568786 2.536969 3.623757 3.675408 28 C 4.221240 4.698802 3.806976 4.768884 4.683791 29 C 4.521299 5.054430 4.348114 5.121327 5.137410 30 C 4.214090 4.367919 3.843128 4.414490 4.679855 31 C 3.558432 3.090516 2.553828 3.112257 3.643508 32 H 3.132475 4.460902 5.181556 6.618768 7.568366 33 H 1.081515 2.856848 3.537776 4.810474 5.840032 34 H 4.349048 2.645334 1.931025 2.509584 3.071827 35 H 4.876851 2.762380 2.165312 1.092980 2.159899 36 H 8.138791 5.719134 5.868578 4.950108 5.679093 37 H 8.632774 6.514278 6.807186 6.304178 7.042527 38 H 10.123238 8.306630 8.554140 8.274257 8.860672 39 H 8.657800 7.269005 6.956980 7.080241 7.202132 40 H 6.865052 5.126923 4.638912 4.612758 4.771656 41 H 3.906420 3.820735 2.739677 3.875074 3.819050 42 H 5.344940 6.099450 5.431050 6.173115 6.106489 43 H 4.867174 5.044431 4.688195 5.085135 5.397047 44 H 2.736019 1.091208 2.188963 2.810536 4.234356 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001443 4.198233 2.769886 2.164881 1.091995 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788083 4.239785 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715933 3.024266 2.501930 3.721212 1.401048 22 C 5.973090 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539918 4.939366 3.765108 2.454999 2.421154 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758794 10.319573 6.777486 27 C 4.886738 7.252578 6.585417 10.596395 7.417766 28 C 6.136788 8.537791 7.935465 11.943676 8.799122 29 C 6.574814 8.974339 8.560617 12.967924 9.573783 30 C 5.854497 8.179357 7.946963 12.750293 9.092485 31 C 4.506595 6.813992 6.585669 11.490534 7.752109 32 H 6.802842 8.040651 7.145074 9.018868 7.253712 33 H 5.688110 7.593666 7.199298 11.311521 8.078153 34 H 2.489307 4.244967 3.229121 7.127219 3.829821 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209934 6.601521 2.936603 37 H 4.818113 2.734891 2.724664 4.588568 2.160819 38 H 6.861873 5.068419 4.649415 2.673559 3.405615 39 H 6.185298 5.879617 4.636445 2.673580 3.405811 40 H 3.776286 4.027407 2.685774 4.597580 2.150696 41 H 4.924932 7.180519 6.337264 9.863890 6.984231 42 H 7.639951 10.041082 9.638728 13.993006 10.647197 43 H 6.488302 8.720045 8.631040 13.624673 9.850635 44 H 3.342965 5.069717 4.941465 9.816865 6.063100 45 H 2.571675 3.923359 3.505843 8.053084 4.429526 46 H 2.756884 4.791184 4.174097 8.553882 5.068598 47 H 2.695079 4.494731 4.395843 9.426920 5.581221 48 H 3.437677 5.711745 5.399166 10.229300 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038246 9.086639 9.048507 7.955366 6.740409 27 C 8.739103 9.657162 9.422637 8.215966 7.123592 28 C 10.121012 11.043049 10.790861 9.565846 8.493948 29 C 10.854812 11.875924 11.752469 10.585756 9.433723 30 C 10.305463 11.423962 11.461801 10.391239 9.153564 31 C 8.942506 10.082156 10.175663 9.154059 7.887086 32 H 8.053749 8.509271 8.218738 7.431123 6.914205 33 H 9.089980 10.064611 10.129376 9.234847 8.168237 34 H 5.155061 6.041615 5.872901 4.756716 3.573800 35 H 6.798205 8.069749 8.394606 7.545756 6.169690 36 H 2.924849 4.245391 5.261187 5.279997 4.283677 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130205 8.762010 7.500264 6.509145 42 H 11.934111 12.945626 12.796051 11.609966 10.478160 43 H 11.013440 12.183995 12.307537 11.286104 10.016411 44 H 7.009696 8.170470 8.489849 7.732964 6.498106 45 H 5.364846 6.456178 6.741692 6.029235 4.846740 46 H 6.425391 7.411060 7.280354 6.125284 4.893889 47 H 6.780574 7.934235 8.075929 7.110762 5.798507 48 H 7.825675 8.926519 8.915929 7.805359 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393300 1.384760 32 H 5.533420 5.463457 6.245031 7.015359 7.070339 33 H 3.044867 3.539201 3.907227 3.884191 3.429548 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022201 4.969740 5.021727 4.065984 36 H 7.287378 8.326567 9.605336 10.008505 9.167049 37 H 8.326594 9.166244 10.530211 11.147922 10.474855 38 H 10.060573 10.676107 12.062228 12.863710 12.365136 39 H 8.191973 8.270344 9.572093 10.686430 10.632196 40 H 5.930923 6.198300 7.549125 8.540840 8.353760 41 H 2.150786 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746503 3.990508 4.917599 4.969243 4.035036 45 H 3.457249 4.471187 5.688342 6.113787 5.417551 46 H 3.347460 3.694225 4.800330 5.516629 5.289996 47 H 4.007617 4.731012 5.656734 5.990200 5.435513 48 H 2.667857 3.178202 3.938754 4.281075 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376333 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966561 4.925374 0.000000 35 H 2.796665 7.125227 4.720292 3.515151 0.000000 36 H 7.805777 8.861819 8.518101 5.285654 5.201920 37 H 9.093332 8.518721 9.255046 5.684089 6.805464 38 H 11.009721 9.277814 10.904904 7.065656 8.938847 39 H 9.467679 7.466499 9.520768 5.037293 8.088513 40 H 7.143570 6.520096 7.581326 2.783045 5.628320 41 H 3.371842 5.124895 4.128215 3.185751 4.516333 42 H 3.388286 7.773756 4.646206 6.937074 6.028486 43 H 2.134549 7.863599 3.942387 6.556769 4.534120 44 H 2.799699 5.165079 2.694313 3.631151 2.580016 45 H 4.099134 4.604475 3.798627 2.526105 3.094581 46 H 4.288494 7.319825 6.177226 2.624050 3.062932 47 H 4.442073 8.545885 6.759348 3.893952 2.514804 48 H 3.111713 7.776606 5.647126 3.725489 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304686 0.000000 38 H 4.709131 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753696 4.298188 4.959724 2.479196 0.000000 41 H 8.257292 8.866631 10.172133 7.449918 5.536329 42 H 11.070715 12.231007 13.937753 11.671634 9.565950 43 H 9.655848 11.097128 13.091952 11.581316 9.260912 44 H 5.955747 7.009171 8.973077 8.261369 6.070407 45 H 4.829087 5.474670 7.277629 6.600990 4.538286 46 H 5.804379 6.861017 8.438271 6.353422 4.009275 47 H 5.388500 6.968863 8.867519 7.527535 5.133055 48 H 6.710699 8.105456 9.918224 8.070872 5.680706 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966554 4.506727 0.000000 45 H 4.552399 7.169207 6.066714 1.778070 0.000000 46 H 3.522714 6.479637 6.126791 4.755432 4.377642 47 H 4.895993 6.910685 6.020162 4.915375 4.848563 48 H 3.518289 5.183624 4.622040 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921284301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000018 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3036 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000096 -0.000002955 -0.000001217 2 9 -0.000001068 -0.000001254 -0.000000260 3 9 0.000000914 0.000002920 0.000001000 4 8 0.000000447 0.000001028 0.000000228 5 7 -0.000002363 0.000000600 0.000000939 6 7 -0.000001929 0.000001543 0.000001381 7 7 -0.000003065 0.000002145 0.000001853 8 7 0.000000781 -0.000000897 -0.000000537 9 7 0.000001305 0.000001258 0.000000164 10 6 -0.000002487 0.000002140 0.000001386 11 6 -0.000002392 0.000001337 0.000001110 12 6 -0.000001069 -0.000000146 0.000000110 13 6 -0.000000128 -0.000000326 0.000000228 14 6 0.000000647 -0.000000953 -0.000000581 15 6 0.000001683 -0.000001004 -0.000000973 16 6 0.000000120 -0.000001504 -0.000000786 17 6 0.000000206 -0.000002593 -0.000001113 18 6 0.000000372 -0.000001533 -0.000000724 19 6 0.000001207 0.000000703 0.000000054 20 6 0.000000523 -0.000000885 -0.000000442 21 6 0.000000188 -0.000001416 -0.000000682 22 6 0.000000219 -0.000000732 -0.000000435 23 6 0.000000974 0.000000197 -0.000000097 24 6 0.000001287 0.000000741 -0.000000416 25 6 0.000001362 0.000000071 -0.000000281 26 6 0.000000068 0.000000354 0.000000066 27 6 0.000000458 0.000001440 0.000000550 28 6 0.000000671 0.000001870 0.000000350 29 6 0.000000032 0.000001176 0.000000575 30 6 -0.000000436 0.000000089 0.000000186 31 6 -0.000000478 -0.000000245 -0.000000214 32 1 -0.000002817 0.000002887 0.000002021 33 1 -0.000002609 0.000000909 0.000001128 34 1 0.000000487 0.000000526 0.000000052 35 1 0.000000154 -0.000001783 -0.000000724 36 1 0.000000063 -0.000003305 -0.000001376 37 1 -0.000000227 -0.000002228 -0.000000847 38 1 0.000000066 -0.000001242 -0.000000500 39 1 0.000001868 0.000001502 0.000000137 40 1 0.000001509 0.000000513 -0.000000193 41 1 0.000000862 0.000002009 0.000000646 42 1 0.000000157 0.000001506 0.000000589 43 1 -0.000000818 -0.000000456 0.000000073 44 1 -0.000001894 -0.000000946 0.000000221 45 1 -0.000001539 -0.000000632 0.000000199 46 1 0.000002294 -0.000000192 -0.000000692 47 1 0.000002337 -0.000001610 -0.000001329 48 1 0.000001961 -0.000000630 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000107 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 76 DE= 7.19D-11 DEPred=-1.56D-11 R=-4.61D+00 Trust test=-4.61D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00202 0.00290 0.00356 0.00590 Eigenvalues --- 0.00729 0.00940 0.00994 0.01389 0.01636 Eigenvalues --- 0.01743 0.01785 0.01853 0.02023 0.02098 Eigenvalues --- 0.02120 0.02143 0.02154 0.02172 0.02202 Eigenvalues --- 0.02208 0.02211 0.02214 0.02234 0.02239 Eigenvalues --- 0.02255 0.02268 0.02270 0.02295 0.02369 Eigenvalues --- 0.02493 0.02512 0.03255 0.04130 0.04504 Eigenvalues --- 0.04916 0.05069 0.05194 0.05472 0.05571 Eigenvalues --- 0.05664 0.05922 0.06775 0.06892 0.07810 Eigenvalues --- 0.08296 0.08548 0.08673 0.09456 0.12681 Eigenvalues --- 0.14517 0.15353 0.15826 0.15939 0.15952 Eigenvalues --- 0.15991 0.15993 0.16000 0.16004 0.16009 Eigenvalues --- 0.16026 0.16033 0.16283 0.17487 0.18105 Eigenvalues --- 0.18276 0.19679 0.21699 0.21920 0.22142 Eigenvalues --- 0.22332 0.22969 0.23061 0.23525 0.23966 Eigenvalues --- 0.24481 0.24627 0.24863 0.24953 0.25088 Eigenvalues --- 0.25218 0.25491 0.25878 0.26020 0.28142 Eigenvalues --- 0.29415 0.29970 0.30559 0.30754 0.31380 Eigenvalues --- 0.33349 0.33980 0.34519 0.34565 0.34652 Eigenvalues --- 0.34728 0.34951 0.35087 0.35400 0.35480 Eigenvalues --- 0.35497 0.35519 0.35559 0.35596 0.35669 Eigenvalues --- 0.35819 0.35974 0.36154 0.37023 0.38565 Eigenvalues --- 0.38812 0.39225 0.39957 0.42038 0.42521 Eigenvalues --- 0.42841 0.43903 0.45575 0.45831 0.45920 Eigenvalues --- 0.46877 0.46954 0.47284 0.47559 0.48053 Eigenvalues --- 0.48274 0.49715 0.50450 0.51852 0.52342 Eigenvalues --- 0.53519 0.53572 0.54238 0.56185 0.60374 Eigenvalues --- 0.65005 0.68512 1.30254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.72473211D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45928 0.54072 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 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-0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.175886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947524 6.664968 2 9 0 -2.011431 10.803168 2.889719 3 9 0 2.350519 9.529334 -0.057321 4 8 0 1.107021 8.410676 4.442310 5 7 0 1.134141 11.170765 5.057476 6 7 0 2.182769 10.901506 5.860786 7 7 0 2.701595 12.555779 4.412620 8 7 0 -0.483079 7.355946 6.490678 9 7 0 3.712708 4.224923 12.039302 10 6 0 3.095466 11.756180 5.439158 11 6 0 1.462064 12.153108 4.199060 12 6 0 -0.086753 10.392964 5.137947 13 6 0 -0.044987 9.172819 4.182738 14 6 0 -1.330254 8.307986 4.366145 15 6 0 -1.303608 7.079407 3.446985 16 6 0 -1.463269 7.860864 5.798774 17 6 0 -2.194702 7.255967 8.035852 18 6 0 -0.876007 7.013144 7.769681 19 6 0 2.938087 4.698223 11.320451 20 6 0 0.107468 6.424420 8.696815 21 6 0 -0.142996 6.371973 10.074295 22 6 0 0.779602 5.803764 10.938389 23 6 0 1.975766 5.285711 10.427640 24 6 0 2.242401 5.340199 9.055300 25 6 0 1.310168 5.907497 8.199261 26 6 0 0.061125 9.664452 2.744143 27 6 0 1.175339 9.353113 1.965870 28 6 0 1.265913 9.842406 0.671861 29 6 0 0.286741 10.640937 0.103439 30 6 0 -0.829751 10.957577 0.870877 31 6 0 -0.920158 10.467495 2.162855 32 1 0 4.075924 11.808979 5.890721 33 1 0 0.774328 12.537262 3.458035 34 1 0 0.973659 7.975156 5.303817 35 1 0 -2.195496 8.928291 4.118793 36 1 0 -2.751214 7.051475 8.938412 37 1 0 -1.057090 6.792518 10.479354 38 1 0 0.584395 5.766295 12.004023 39 1 0 3.171388 4.937442 8.667834 40 1 0 1.505805 5.947190 7.133997 41 1 0 1.965630 8.736284 2.373684 42 1 0 0.400120 11.002542 -0.911406 43 1 0 -1.629007 11.578398 0.483650 44 1 0 -0.935042 11.038167 4.903740 45 1 0 -0.171273 10.052948 6.171625 46 1 0 -0.415694 6.478947 3.655575 47 1 0 -2.191488 6.465246 3.611217 48 1 0 -1.283147 7.386043 2.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660497 4.226026 4.800454 0.000000 5 N 5.455303 3.837828 5.507723 2.827942 0.000000 6 N 5.987672 5.140839 6.077416 3.061624 1.348120 7 N 7.641816 5.253903 5.409528 4.441332 2.188839 8 N 2.555507 5.214029 7.458497 2.799408 4.384326 9 N 9.343823 12.639381 13.278577 9.056734 10.180355 10 C 7.260451 5.786905 5.977044 4.017464 2.082112 11 C 6.584020 3.949922 5.078417 3.767097 1.345142 12 C 4.072479 2.987840 5.803185 2.416293 1.449838 13 C 4.022180 2.863012 4.882997 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723278 3.831183 5.624496 2.928153 5.027476 16 C 1.734116 4.173755 7.184888 2.957817 4.272178 17 C 1.716956 6.252912 9.556499 5.014805 5.939492 18 C 2.539531 6.282316 8.831967 4.117875 5.355611 19 C 8.188708 11.525855 12.374916 8.027698 9.185471 20 C 3.984514 7.575324 9.555452 4.800535 6.068496 21 C 4.696658 8.645500 10.901201 6.118670 7.058893 22 C 6.071681 9.877500 11.715515 7.007300 7.969664 23 C 6.755360 10.156787 11.317383 6.807665 8.011296 24 C 6.293536 9.271112 10.029975 5.656554 7.155861 25 C 4.977569 7.949331 9.075857 4.519055 6.132193 26 C 5.240837 2.369252 3.620467 2.355763 2.961731 27 C 6.417438 3.621003 2.346359 2.650586 3.586584 28 C 7.575756 4.072216 1.343909 4.036258 4.584269 29 C 7.801879 3.615422 2.349614 4.946991 5.053839 30 C 6.868981 2.344340 3.607707 4.795093 4.629247 31 C 5.549118 1.353472 4.062838 3.679113 3.618503 32 H 8.065824 6.861018 6.599470 4.739277 3.123412 33 H 6.731875 3.330243 4.887713 4.255372 2.134242 34 H 4.165478 4.768258 5.749174 0.974504 3.209105 35 H 2.834441 2.249370 6.202212 3.358453 4.122657 36 H 2.452820 7.156059 10.634410 6.078515 6.864853 37 H 4.417723 8.637050 11.407167 6.614205 7.305293 38 H 6.771090 10.732145 12.757573 8.027789 8.818449 39 H 7.120635 9.729079 9.893817 5.846369 7.485945 40 H 4.918539 7.346113 8.078388 3.670555 5.633455 41 H 6.582492 4.511687 2.585895 2.263281 3.717635 42 H 8.834337 4.505982 2.589182 5.989970 6.016197 43 H 7.291888 2.556638 4.508652 5.761188 5.359200 44 H 4.094733 2.295674 6.138697 3.359560 2.079119 45 H 3.531323 3.836655 6.740428 2.705849 2.048157 46 H 4.207399 4.672451 5.544582 2.582478 5.136192 47 H 3.481072 4.401199 6.593682 3.918619 5.940824 48 H 4.619245 3.528191 4.881580 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480458 6.441952 0.000000 9 N 9.224507 11.339832 7.628576 0.000000 10 C 1.319566 1.359512 5.768340 10.033082 0.000000 11 C 2.201648 1.320678 5.661082 11.375012 2.088874 12 C 2.435536 3.602604 3.348198 10.005465 3.474997 13 C 3.281326 4.363597 2.969770 10.016364 4.256147 14 C 4.615369 5.856767 2.477443 10.048891 5.712127 15 C 5.708739 6.853084 3.164460 10.350817 6.722560 16 C 4.747941 6.427266 1.301709 8.885663 6.007069 17 C 6.097796 8.074004 2.308075 7.753214 7.414892 18 C 5.302768 7.402020 1.381215 6.860040 6.610622 19 C 8.298142 10.464953 6.488034 1.157928 9.188533 20 C 5.691593 7.916905 2.466481 5.385886 6.925903 21 C 6.609048 8.853572 3.731779 4.830893 7.807806 22 C 7.330614 9.584854 4.877066 3.508256 8.428288 23 C 7.241281 9.463677 5.082466 2.596092 8.246554 24 C 6.413783 8.592435 4.250738 3.508548 7.414109 25 C 5.583012 7.776527 2.869320 4.832098 6.709140 26 C 3.968015 4.256251 4.434172 11.372006 4.565705 27 C 4.310778 4.309654 5.216600 11.584930 4.639542 28 C 5.374687 4.839097 6.565066 12.913623 5.453156 29 C 6.067114 5.297848 7.223615 13.977386 6.132096 30 C 5.829031 5.250581 6.683867 13.809282 6.075713 31 C 4.846774 4.747576 5.348161 12.568905 5.340422 32 H 2.099629 2.152039 6.401091 9.770102 1.080738 33 H 3.229956 2.150799 6.133843 12.303138 3.150019 34 H 3.214916 4.976153 1.978420 8.181284 4.337802 35 H 5.108554 6.101353 3.321216 10.943629 6.142850 36 H 6.974146 8.972920 3.350902 7.706310 8.280260 37 H 6.979372 9.173230 4.068965 5.637106 8.202758 38 H 8.164836 10.402357 5.836392 3.487609 9.234807 39 H 6.665354 8.738799 4.893292 3.488195 7.544886 40 H 5.159903 7.246328 2.520737 5.647888 6.256507 41 H 4.110379 4.391748 4.985093 10.808739 4.448981 42 H 7.003615 6.004547 8.298707 14.987668 6.939922 43 H 6.625813 5.928423 7.431462 14.701721 6.849037 44 H 3.264254 3.971080 4.035020 10.905876 4.128827 45 H 2.521544 4.196622 2.733649 9.136784 3.756207 46 H 5.583367 6.871572 2.968413 9.613075 6.584725 47 H 6.623827 7.853605 3.464578 10.531439 7.699821 48 H 6.029619 6.830795 4.169456 11.308858 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827264 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956860 2.518793 1.506664 2.483360 17 C 7.216294 4.762568 4.810621 3.914175 4.677918 18 C 6.680953 4.355700 4.268600 3.669743 4.344299 19 C 10.414805 8.933257 8.936872 8.922527 9.254916 20 C 7.408279 5.334098 5.287138 4.936554 5.475477 21 C 8.397388 6.367030 6.524170 6.143347 6.765258 22 C 9.284313 7.446909 7.594030 7.342821 7.879604 23 C 9.285485 7.636679 7.628358 7.536951 7.918407 24 C 8.402840 6.804487 6.607797 6.599985 6.859462 25 C 7.418378 5.607356 5.350816 5.237075 5.548813 26 C 3.205125 2.506571 1.523982 2.531171 3.006483 27 C 3.592954 3.568787 2.536969 3.623756 3.675408 28 C 4.221250 4.698803 3.806976 4.768884 4.683793 29 C 4.521301 5.054430 4.348115 5.121328 5.137413 30 C 4.214085 4.367920 3.843129 4.414491 4.679859 31 C 3.558428 3.090517 2.553829 3.112257 3.643510 32 H 3.132475 4.460902 5.181549 6.618765 7.568360 33 H 1.081515 2.856848 3.537789 4.810479 5.840045 34 H 4.349058 2.645332 1.931024 2.509585 3.071829 35 H 4.876847 2.762380 2.165311 1.092980 2.159899 36 H 8.138786 5.719130 5.868578 4.950109 5.679094 37 H 8.632737 6.514245 6.807169 6.304172 7.042534 38 H 10.123197 8.306594 8.554123 8.274253 8.860683 39 H 8.657803 7.268996 6.956980 7.080246 7.202143 40 H 6.865070 5.126925 4.638919 4.612764 4.771663 41 H 3.906439 3.820735 2.739676 3.875073 3.819050 42 H 5.344941 6.099451 5.431050 6.173116 6.106492 43 H 4.867164 5.044431 4.688196 5.085136 5.397051 44 H 2.736016 1.091208 2.188963 2.810532 4.234354 45 H 3.312019 1.091441 2.178587 2.765481 4.189008 46 H 6.001454 4.198233 2.769886 2.164881 1.091995 47 H 6.785704 4.710392 3.502151 2.169639 1.092015 48 H 5.788090 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939365 3.765108 2.454999 2.421154 25 C 4.155711 3.758881 2.487239 3.722135 1.400448 26 C 3.861020 6.236324 5.758792 10.319564 6.777482 27 C 4.886739 7.252577 6.585416 10.596389 7.417764 28 C 6.136789 8.537791 7.935464 11.943670 8.799120 29 C 6.574814 8.974339 8.560615 12.967916 9.573780 30 C 5.854497 8.179356 7.946960 12.750283 9.092480 31 C 4.506595 6.813991 6.585666 11.490523 7.752104 32 H 6.802847 8.040662 7.145078 9.018841 7.253709 33 H 5.688110 7.593657 7.199290 11.311498 8.078141 34 H 2.489310 4.244969 3.229121 7.127213 3.829818 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734894 2.724664 4.588568 2.160818 38 H 6.861870 5.068420 4.649415 2.673559 3.405615 39 H 6.185301 5.879616 4.636446 2.673580 3.405811 40 H 3.776291 4.027405 2.685774 4.597580 2.150696 41 H 4.924932 7.180518 6.337263 9.863886 6.984230 42 H 7.639952 10.041082 9.638727 13.992999 10.647194 43 H 6.488302 8.720044 8.631037 13.624662 9.850630 44 H 3.342957 5.069705 4.941448 9.816832 6.063077 45 H 2.571673 3.923354 3.505829 8.053050 4.429503 46 H 2.756884 4.791185 4.174102 8.553897 5.068607 47 H 2.695080 4.494735 4.395851 9.426940 5.581234 48 H 3.437678 5.711747 5.399170 10.229311 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086627 9.048500 7.955365 6.740411 27 C 8.739094 9.657152 9.422632 8.215968 7.123596 28 C 10.121003 11.043040 10.790856 9.565848 8.493952 29 C 10.854801 11.875913 11.752463 10.585757 9.433727 30 C 10.305450 11.423949 11.461793 10.391238 9.153566 31 C 8.942493 10.082142 10.175654 9.154057 7.887087 32 H 8.053733 8.509248 8.218718 7.431116 6.914207 33 H 9.089949 10.064578 10.129355 9.234844 8.168240 34 H 5.155054 6.041607 5.872895 4.756715 3.573801 35 H 6.798200 8.069744 8.394603 7.545757 6.169692 36 H 2.924851 4.245392 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326805 9.130198 8.762006 7.500266 6.509149 42 H 11.934101 12.945615 12.796045 11.609968 10.478164 43 H 11.013426 12.183980 12.307527 11.286102 10.016412 44 H 7.009661 8.170433 8.489819 7.732945 6.498092 45 H 5.364813 6.456142 6.741661 6.029213 4.846724 46 H 6.425401 7.411072 7.280368 6.125296 4.893899 47 H 6.780590 7.934254 8.075948 7.110777 5.798520 48 H 7.825682 8.926528 8.915938 7.805369 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533405 5.463436 6.245004 7.015331 7.070316 33 H 3.044888 3.539234 3.907259 3.884213 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021726 4.065983 36 H 7.287378 8.326567 9.605336 10.008505 9.167048 37 H 8.326578 9.166231 10.530198 11.147907 10.474837 38 H 10.060558 10.676095 12.062216 12.863695 12.365118 39 H 8.191976 8.270350 9.572100 10.686436 10.632200 40 H 5.930932 6.198311 7.549137 8.540851 8.353770 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917605 4.969249 4.035041 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347462 3.694228 4.800334 5.516633 5.290001 47 H 4.007618 4.731012 5.656735 5.990203 5.435516 48 H 2.667858 3.178201 3.938755 4.281078 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376316 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966559 4.925389 0.000000 35 H 2.796664 7.125223 4.720289 3.515152 0.000000 36 H 7.805776 8.861833 8.518089 5.285656 5.201922 37 H 9.093314 8.518701 9.255003 5.684080 6.805456 38 H 11.009703 9.277783 10.904860 7.065646 8.938840 39 H 9.467682 7.466496 9.520776 5.037294 8.088516 40 H 7.143578 6.520109 7.581346 2.783054 5.628326 41 H 3.371842 5.124875 4.128251 3.185749 4.516331 42 H 3.388286 7.773725 4.646226 6.937074 6.028485 43 H 2.134549 7.863575 3.942385 6.556769 4.534120 44 H 2.799703 5.165081 2.694307 3.631148 2.580012 45 H 4.099136 4.604480 3.798624 2.526099 3.094584 46 H 4.288497 7.319819 6.177245 2.624051 3.062932 47 H 4.442075 8.545881 6.759358 3.893954 2.514805 48 H 3.111717 7.776595 5.647142 3.725489 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866620 10.172122 7.449925 5.536340 42 H 11.070716 12.230992 13.937738 11.671641 9.565962 43 H 9.655847 11.097109 13.091932 11.581319 9.260921 44 H 5.955735 7.009130 8.973034 8.261357 6.070406 45 H 4.829084 5.474633 7.277589 6.600973 4.538282 46 H 5.804379 6.861026 8.438284 6.353436 4.009283 47 H 5.388503 6.968879 8.867539 7.527550 5.133063 48 H 6.710701 8.105461 9.918233 8.070883 5.680714 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484835 5.966560 4.506731 0.000000 45 H 4.552396 7.169207 6.066716 1.778070 0.000000 46 H 3.522715 6.479643 6.126796 4.755430 4.377640 47 H 4.895992 6.910688 6.020165 4.915372 4.848563 48 H 3.518286 5.183628 4.622046 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926475237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000032 -0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2040 997. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000046 -0.000002964 -0.000001198 2 9 -0.000001010 -0.000001314 -0.000000269 3 9 0.000001034 0.000002883 0.000000906 4 8 0.000000333 0.000000868 0.000000227 5 7 -0.000001878 0.000000739 0.000000835 6 7 -0.000002170 0.000001506 0.000001136 7 7 -0.000002917 0.000002245 0.000001622 8 7 0.000000674 -0.000000931 -0.000000455 9 7 0.000001316 0.000001214 0.000000183 10 6 -0.000002576 0.000002079 0.000001774 11 6 -0.000002603 0.000001183 0.000001188 12 6 -0.000001467 -0.000000205 0.000000324 13 6 0.000000031 0.000000013 -0.000000093 14 6 0.000000427 -0.000001217 -0.000000660 15 6 0.000001936 -0.000000846 -0.000000866 16 6 0.000000431 -0.000001467 -0.000000818 17 6 0.000000239 -0.000002636 -0.000001165 18 6 0.000000444 -0.000001505 -0.000000687 19 6 0.000001136 0.000000781 -0.000000001 20 6 0.000000645 -0.000000920 -0.000000647 21 6 0.000000215 -0.000001398 -0.000000697 22 6 0.000000357 -0.000000909 -0.000000428 23 6 0.000000955 0.000000206 -0.000000234 24 6 0.000001455 0.000000712 -0.000000051 25 6 0.000001045 0.000000228 -0.000000247 26 6 -0.000000041 0.000000441 0.000000227 27 6 0.000000442 0.000001530 0.000000484 28 6 0.000000567 0.000001833 0.000000607 29 6 0.000000032 0.000001167 0.000000511 30 6 -0.000000470 0.000000111 0.000000134 31 6 -0.000000369 -0.000000309 0.000000056 32 1 -0.000002789 0.000002955 0.000002006 33 1 -0.000002592 0.000000763 0.000001068 34 1 0.000000534 0.000000522 0.000000115 35 1 0.000000115 -0.000001775 -0.000000745 36 1 -0.000000001 -0.000003292 -0.000001386 37 1 -0.000000281 -0.000002299 -0.000000863 38 1 0.000000043 -0.000001300 -0.000000560 39 1 0.000001821 0.000001578 0.000000134 40 1 0.000001533 0.000000578 -0.000000193 41 1 0.000000877 0.000002017 0.000000582 42 1 0.000000115 0.000001507 0.000000572 43 1 -0.000000796 -0.000000464 0.000000018 44 1 -0.000001800 -0.000000905 0.000000138 45 1 -0.000001482 -0.000000582 0.000000186 46 1 0.000002245 -0.000000206 -0.000000718 47 1 0.000002265 -0.000001625 -0.000001293 48 1 0.000001936 -0.000000591 -0.000000758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000036 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 77 DE= -1.24D-10 DEPred=-3.18D-11 R= 3.89D+00 Trust test= 3.89D+00 RLast= 5.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00128 0.00185 0.00296 0.00426 0.00603 Eigenvalues --- 0.00710 0.00886 0.00947 0.01355 0.01643 Eigenvalues --- 0.01716 0.01747 0.01854 0.02013 0.02100 Eigenvalues --- 0.02132 0.02148 0.02157 0.02180 0.02201 Eigenvalues --- 0.02208 0.02211 0.02220 0.02234 0.02243 Eigenvalues --- 0.02262 0.02268 0.02270 0.02296 0.02372 Eigenvalues --- 0.02492 0.02565 0.03244 0.04178 0.04491 Eigenvalues --- 0.04934 0.05071 0.05137 0.05515 0.05576 Eigenvalues --- 0.05662 0.05953 0.06739 0.06857 0.07922 Eigenvalues --- 0.08270 0.08488 0.08669 0.09434 0.12695 Eigenvalues --- 0.14788 0.15319 0.15866 0.15938 0.15947 Eigenvalues --- 0.15990 0.15993 0.15999 0.16004 0.16009 Eigenvalues --- 0.16022 0.16036 0.16291 0.17565 0.18115 Eigenvalues --- 0.18586 0.19791 0.21752 0.21982 0.22140 Eigenvalues --- 0.22303 0.22943 0.23046 0.23493 0.24038 Eigenvalues --- 0.24422 0.24628 0.24840 0.24955 0.25073 Eigenvalues --- 0.25222 0.25407 0.25829 0.26049 0.27974 Eigenvalues --- 0.29381 0.30159 0.30459 0.30850 0.30984 Eigenvalues --- 0.33357 0.33897 0.34343 0.34570 0.34606 Eigenvalues --- 0.34698 0.34805 0.34956 0.35398 0.35484 Eigenvalues --- 0.35497 0.35516 0.35562 0.35599 0.35652 Eigenvalues --- 0.35819 0.35973 0.36159 0.36577 0.38427 Eigenvalues --- 0.38868 0.39125 0.39679 0.42078 0.42521 Eigenvalues --- 0.42794 0.43776 0.45610 0.45837 0.46024 Eigenvalues --- 0.46854 0.46968 0.47254 0.47594 0.48067 Eigenvalues --- 0.48379 0.49870 0.50597 0.51462 0.52226 Eigenvalues --- 0.53328 0.53528 0.54241 0.56097 0.60348 Eigenvalues --- 0.64957 0.68208 1.30358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.20457116D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28365448D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 0.00000 0.00000 -0.00000 -0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.483580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947556 6.664984 2 9 0 -2.011441 10.803155 2.889702 3 9 0 2.350526 9.529325 -0.057316 4 8 0 1.107026 8.410701 4.442322 5 7 0 1.134131 11.170789 5.057468 6 7 0 2.182747 10.901550 5.860800 7 7 0 2.701591 12.555794 4.412608 8 7 0 -0.483072 7.355956 6.490686 9 7 0 3.712689 4.224850 12.039284 10 6 0 3.095449 11.756217 5.439168 11 6 0 1.462064 12.153113 4.199036 12 6 0 -0.086762 10.392987 5.137940 13 6 0 -0.044987 9.172834 4.182741 14 6 0 -1.330247 8.307992 4.366152 15 6 0 -1.303589 7.079406 3.447003 16 6 0 -1.463261 7.860880 5.798784 17 6 0 -2.194690 7.255996 8.035867 18 6 0 -0.875999 7.013161 7.769692 19 6 0 2.938074 4.698167 11.320437 20 6 0 0.107472 6.424422 8.696820 21 6 0 -0.142991 6.371966 10.074301 22 6 0 0.779602 5.803739 10.938388 23 6 0 1.975760 5.285676 10.427633 24 6 0 2.242395 5.340175 9.055294 25 6 0 1.310166 5.907491 8.199261 26 6 0 0.061125 9.664455 2.744142 27 6 0 1.175344 9.353117 1.965874 28 6 0 1.265915 9.842397 0.671860 29 6 0 0.286738 10.640913 0.103428 30 6 0 -0.829758 10.957553 0.870861 31 6 0 -0.920163 10.467484 2.162843 32 1 0 4.075899 11.809029 5.890745 33 1 0 0.774338 12.537248 3.457992 34 1 0 0.973664 7.975180 5.303828 35 1 0 -2.195495 8.928288 4.118794 36 1 0 -2.751203 7.051510 8.938429 37 1 0 -1.057080 6.792517 10.479364 38 1 0 0.584395 5.766262 12.004022 39 1 0 3.171376 4.937411 8.667823 40 1 0 1.505802 5.947190 7.133997 41 1 0 1.965639 8.736297 2.373695 42 1 0 0.400115 11.002508 -0.911421 43 1 0 -1.629018 11.578363 0.483625 44 1 0 -0.935052 11.038185 4.903721 45 1 0 -0.171287 10.052979 6.171620 46 1 0 -0.415669 6.478957 3.655596 47 1 0 -2.191463 6.465237 3.611240 48 1 0 -1.283132 7.386034 2.398829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660491 4.226027 4.800454 0.000000 5 N 5.455287 3.837836 5.507725 2.827936 0.000000 6 N 5.987648 5.140848 6.077438 3.061630 1.348120 7 N 7.641800 5.253918 5.409527 4.441319 2.188839 8 N 2.555507 5.214037 7.458495 2.799410 4.384336 9 N 9.343822 12.639407 13.278579 9.056746 10.180411 10 C 7.260429 5.786918 5.977064 4.017462 2.082112 11 C 6.584009 3.949935 5.078402 3.767080 1.345142 12 C 4.072466 2.987842 5.803186 2.416293 1.449838 13 C 4.022174 2.863013 4.882996 1.405475 2.479373 14 C 2.842633 2.978216 5.882756 2.440625 3.840141 15 C 3.723288 3.831181 5.624493 2.928152 5.027474 16 C 1.734116 4.173757 7.184886 2.957814 4.272176 17 C 1.716956 6.252914 9.556496 5.014802 5.939487 18 C 2.539531 6.282323 8.831965 4.117875 5.355618 19 C 8.188708 11.525879 12.374917 8.027709 9.185522 20 C 3.984514 7.575336 9.555450 4.800538 6.068518 21 C 4.696659 8.645519 10.901202 6.118673 7.058919 22 C 6.071681 9.877522 11.715516 7.007306 7.969701 23 C 6.755360 10.156808 11.317383 6.807674 8.011339 24 C 6.293535 9.271127 10.029972 5.656563 7.155901 25 C 4.977567 7.949341 9.075853 4.519062 6.132223 26 C 5.240833 2.369252 3.620467 2.355763 2.961733 27 C 6.417435 3.621003 2.346359 2.650587 3.586584 28 C 7.575753 4.072216 1.343909 4.036258 4.584272 29 C 7.801876 3.615422 2.349614 4.946991 5.053846 30 C 6.868977 2.344340 3.607707 4.795093 4.629255 31 C 5.549114 1.353472 4.062838 3.679113 3.618510 32 H 8.065798 6.861032 6.599500 4.739280 3.123412 33 H 6.731870 3.330255 4.887674 4.255347 2.134242 34 H 4.165472 4.768259 5.749173 0.974504 3.209105 35 H 2.834439 2.249372 6.202213 3.358453 4.122660 36 H 2.452819 7.156059 10.634408 6.078512 6.864847 37 H 4.417725 8.637071 11.407170 6.614208 7.305314 38 H 6.771091 10.732171 12.757576 8.027796 8.818488 39 H 7.120633 9.729092 9.893812 5.846379 7.485989 40 H 4.918536 7.346117 8.078381 3.670562 5.633480 41 H 6.582489 4.511688 2.585894 2.263282 3.717632 42 H 8.834334 4.505982 2.589182 5.989970 6.016206 43 H 7.291884 2.556638 4.508652 5.761189 5.359211 44 H 4.094726 2.295676 6.138694 3.359559 2.079119 45 H 3.531304 3.836654 6.740430 2.705852 2.048157 46 H 4.207411 4.672448 5.544574 2.582475 5.136186 47 H 3.481085 4.401200 6.593679 3.918617 5.940822 48 H 4.619251 3.528187 4.881579 3.307365 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480466 6.441956 0.000000 9 N 9.224570 11.339891 7.628576 0.000000 10 C 1.319566 1.359512 5.768344 10.033145 0.000000 11 C 2.201648 1.320678 5.661089 11.375067 2.088875 12 C 2.435536 3.602604 3.348214 10.005513 3.474997 13 C 3.281331 4.363593 2.969776 10.016383 4.256150 14 C 4.615370 5.856765 2.477443 10.048891 5.712128 15 C 5.708742 6.853079 3.164449 10.350789 6.722560 16 C 4.747935 6.427261 1.301709 8.885663 6.007063 17 C 6.097780 8.073997 2.308075 7.753214 7.414877 18 C 5.302769 7.402023 1.381215 6.860040 6.610622 19 C 8.298199 10.465005 6.488034 1.157928 9.188589 20 C 5.691612 7.916922 2.466480 5.385886 6.925918 21 C 6.609067 8.853594 3.731780 4.830894 7.807823 22 C 7.330647 9.584889 4.877067 3.508256 8.428319 23 C 7.241328 9.463718 5.082466 2.596092 8.246598 24 C 6.413832 8.592471 4.250736 3.508548 7.414153 25 C 5.583048 7.776551 2.869318 4.832098 6.709169 26 C 3.968027 4.256252 4.434175 11.372022 4.565715 27 C 4.310795 4.309649 5.216600 11.584940 4.639554 28 C 5.374708 4.839099 6.565065 12.913630 5.453175 29 C 6.067134 5.297859 7.223616 13.977399 6.132119 30 C 5.829049 5.250597 6.683871 13.809300 6.075733 31 C 4.846787 4.747586 5.348166 12.568925 5.340437 32 H 2.099629 2.152039 6.401094 9.770170 1.080738 33 H 3.229956 2.150800 6.133849 12.303188 3.150020 34 H 3.214924 4.976146 1.978421 8.181295 4.337802 35 H 5.108556 6.101358 3.321218 10.943633 6.142853 36 H 6.974127 8.972912 3.350902 7.706310 8.280243 37 H 6.979381 9.173249 4.068967 5.637106 8.202767 38 H 8.164868 10.402396 5.836393 3.487609 9.234840 39 H 6.665412 8.738840 4.893289 3.488196 7.544938 40 H 5.159938 7.246345 2.520732 5.647889 6.256534 41 H 4.110396 4.391736 4.985092 10.808743 4.448989 42 H 7.003638 6.004562 8.298707 14.987679 6.939947 43 H 6.625831 5.928443 7.431466 14.701742 6.849059 44 H 3.264251 3.971082 4.035040 10.905929 4.128826 45 H 2.521538 4.196621 2.733669 9.136840 3.756204 46 H 5.583370 6.871559 2.968401 9.613041 6.584721 47 H 6.623828 7.853601 3.464562 10.531394 7.699819 48 H 6.029628 6.830793 4.169448 11.308832 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339691 1.550136 0.000000 14 C 4.754986 2.547374 1.559964 0.000000 15 C 5.827255 3.914046 2.551045 1.534591 0.000000 16 C 5.435070 2.956861 2.518793 1.506664 2.483359 17 C 7.216292 4.762567 4.810620 3.914174 4.677918 18 C 6.680961 4.355713 4.268604 3.669742 4.344290 19 C 10.414854 8.933302 8.936890 8.922527 9.254889 20 C 7.408298 5.334122 5.287146 4.936553 5.475462 21 C 8.397416 6.367058 6.524181 6.143349 6.765245 22 C 9.284351 7.446945 7.594045 7.342822 7.879586 23 C 9.285526 7.636718 7.628373 7.536950 7.918383 24 C 8.402874 6.804524 6.607810 6.599982 6.859435 25 C 7.418401 5.607385 5.350826 5.237071 5.548789 26 C 3.205117 2.506571 1.523981 2.531171 3.006483 27 C 3.592938 3.568787 2.536968 3.623756 3.675407 28 C 4.221239 4.698804 3.806976 4.768884 4.683791 29 C 4.521300 5.054432 4.348115 5.121327 5.137410 30 C 4.214091 4.367921 3.843129 4.414490 4.679856 31 C 3.558432 3.090519 2.553829 3.112257 3.643509 32 H 3.132476 4.460902 5.181554 6.618766 7.568363 33 H 1.081515 2.856847 3.537773 4.810472 5.840030 34 H 4.349049 2.645337 1.931025 2.509583 3.071823 35 H 4.876851 2.762382 2.165312 1.092980 2.159899 36 H 8.138784 5.719128 5.868576 4.950108 5.679095 37 H 8.632763 6.514270 6.807180 6.304176 7.042526 38 H 10.123239 8.306631 8.554138 8.274255 8.860666 39 H 8.657838 7.269034 6.956993 7.080240 7.202112 40 H 6.865085 5.126950 4.638926 4.612757 4.771637 41 H 3.906416 3.820735 2.739676 3.875073 3.819048 42 H 5.344942 6.099453 5.431050 6.173115 6.106488 43 H 4.867176 5.044434 4.688196 5.085136 5.397048 44 H 2.736021 1.091207 2.188964 2.810536 4.234357 45 H 3.312021 1.091441 2.178588 2.765481 4.189008 46 H 6.001439 4.198232 2.769884 2.164881 1.091995 47 H 6.785699 4.710392 3.502150 2.169638 1.092015 48 H 5.788083 4.239787 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454999 2.421154 25 C 4.155709 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758794 10.319578 6.777488 27 C 4.886737 7.252576 6.585416 10.596397 7.417765 28 C 6.136788 8.537790 7.935464 11.943677 8.799121 29 C 6.574813 8.974338 8.560616 12.967927 9.573784 30 C 5.854497 8.179356 7.946964 12.750298 9.092487 31 C 4.506596 6.813991 6.585670 11.490541 7.752112 32 H 6.802840 8.040643 7.145074 9.018900 7.253720 33 H 5.688108 7.593661 7.199299 11.311543 8.078160 34 H 2.489306 4.244964 3.229120 7.127223 3.829821 35 H 2.120823 4.259110 4.328722 9.803627 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936603 37 H 4.818112 2.734894 2.724665 4.588568 2.160819 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185298 5.879615 4.636445 2.673580 3.405811 40 H 3.776286 4.027404 2.685773 4.597580 2.150696 41 H 4.924930 7.180516 6.337261 9.863889 6.984229 42 H 7.639950 10.041081 9.638727 13.993009 10.647197 43 H 6.488302 8.720045 8.631041 13.624680 9.850638 44 H 3.342964 5.069712 4.941467 9.816882 6.063107 45 H 2.571673 3.923352 3.505845 8.053103 4.429534 46 H 2.756884 4.791187 4.174093 8.553864 5.068588 47 H 2.695078 4.494733 4.395837 9.426898 5.581209 48 H 3.437677 5.711746 5.399163 10.229287 6.520979 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038244 9.086639 9.048511 7.955374 6.740416 27 C 8.739099 9.657159 9.422638 8.215971 7.123597 28 C 10.121008 11.043046 10.790861 9.565849 8.493951 29 C 10.854809 11.875923 11.752471 10.585761 9.433728 30 C 10.305462 11.423964 11.461806 10.391246 9.153570 31 C 8.942506 10.082158 10.175669 9.154067 7.887093 32 H 8.053745 8.509276 8.218763 7.431163 6.914238 33 H 9.089980 10.064617 10.129393 9.234871 8.168258 34 H 5.155057 6.041613 5.872904 4.756724 3.573808 35 H 6.798206 8.069750 8.394607 7.545756 6.169690 36 H 2.924851 4.245392 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326806 9.130200 8.762008 7.500266 6.509148 42 H 11.934109 12.945624 12.796052 11.609970 10.478164 43 H 11.013441 12.183998 12.307543 11.286112 10.016418 44 H 7.009697 8.170476 8.489863 7.732984 6.498123 45 H 5.364846 6.456185 6.741709 6.029259 4.846763 46 H 6.425384 7.411049 7.280338 6.125264 4.893870 47 H 6.780567 7.934224 8.075910 7.110737 5.798484 48 H 7.825671 8.926512 8.915917 7.805345 6.523519 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533419 5.463455 6.245031 7.015360 7.070341 33 H 3.044864 3.539197 3.907225 3.884191 3.429549 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742981 4.022201 4.969740 5.021727 4.065984 36 H 7.287376 8.326565 9.605334 10.008504 9.167048 37 H 8.326588 9.166237 10.530204 11.147917 10.474852 38 H 10.060571 10.676102 12.062224 12.863708 12.365137 39 H 8.191984 8.270352 9.572099 10.686437 10.632206 40 H 5.930934 6.198309 7.549132 8.540847 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969247 4.035040 45 H 3.457249 4.471188 5.688344 6.113788 5.417553 46 H 3.347459 3.694223 4.800327 5.516626 5.289995 47 H 4.007619 4.731011 5.656733 5.990201 5.435515 48 H 2.667859 3.178202 3.938754 4.281075 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376334 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434404 4.966562 4.925374 0.000000 35 H 2.796666 7.125227 4.720292 3.515150 0.000000 36 H 7.805776 8.861810 8.518095 5.285652 5.201921 37 H 9.093329 8.518702 9.255036 5.684081 6.805464 38 H 11.009722 9.277811 10.904906 7.065652 8.938848 39 H 9.467690 7.466556 9.520802 5.037305 8.088514 40 H 7.143580 6.520141 7.581354 2.783062 5.628320 41 H 3.371842 5.124892 4.128211 3.185748 4.516333 42 H 3.388286 7.773759 4.646206 6.937074 6.028486 43 H 2.134549 7.863602 3.942389 6.556770 4.534120 44 H 2.799702 5.165079 2.694315 3.631153 2.580018 45 H 4.099136 4.604475 3.798628 2.526108 3.094582 46 H 4.288493 7.319819 6.177221 2.624043 3.062932 47 H 4.442076 8.545881 6.759348 3.893945 2.514805 48 H 3.111715 7.776605 5.647125 3.725486 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257289 8.866621 10.172125 7.449925 5.536338 42 H 11.070714 12.231002 13.937750 11.671641 9.565957 43 H 9.655848 11.097127 13.091954 11.581326 9.260920 44 H 5.955740 7.009164 8.973080 8.261395 6.070430 45 H 4.829080 5.474660 7.277631 6.601021 4.538315 46 H 5.804382 6.861015 8.438262 6.353398 4.009251 47 H 5.388503 6.968863 8.867510 7.527504 5.133026 48 H 6.710701 8.105455 9.918218 8.070854 5.680690 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966558 4.506731 0.000000 45 H 4.552398 7.169209 6.066717 1.778070 0.000000 46 H 3.522710 6.479635 6.126790 4.755432 4.377640 47 H 4.895991 6.910685 6.020164 4.915377 4.848561 48 H 3.518289 5.183624 4.622041 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722492 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8918526298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000041 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2246 204. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000134 -0.000002979 -0.000001338 2 9 -0.000000891 -0.000001311 -0.000000185 3 9 0.000000969 0.000002903 0.000000952 4 8 0.000000598 0.000000917 0.000000178 5 7 -0.000002373 0.000000755 0.000000919 6 7 -0.000001666 0.000001113 0.000001241 7 7 -0.000002949 0.000001777 0.000001761 8 7 0.000000522 -0.000000850 -0.000000554 9 7 0.000001269 0.000001342 0.000000139 10 6 -0.000002802 0.000002676 0.000001471 11 6 -0.000002238 0.000001542 0.000001309 12 6 -0.000001238 -0.000000507 0.000000076 13 6 -0.000000339 -0.000000117 0.000000273 14 6 0.000000758 -0.000000919 -0.000000498 15 6 0.000001738 -0.000000950 -0.000000911 16 6 0.000000275 -0.000001557 -0.000000699 17 6 0.000000138 -0.000002649 -0.000001121 18 6 0.000000452 -0.000001543 -0.000000814 19 6 0.000001056 0.000000762 -0.000000098 20 6 0.000000550 -0.000000917 -0.000000377 21 6 0.000000192 -0.000001547 -0.000000693 22 6 0.000000565 -0.000000917 -0.000000591 23 6 0.000000967 0.000000217 -0.000000084 24 6 0.000001263 0.000000756 -0.000000000 25 6 0.000001397 0.000000111 -0.000000232 26 6 -0.000000044 0.000000280 0.000000190 27 6 0.000000749 0.000001357 0.000000302 28 6 0.000000459 0.000001910 0.000000527 29 6 0.000000147 0.000001169 0.000000493 30 6 -0.000000301 0.000000065 0.000000130 31 6 -0.000000859 -0.000000092 -0.000000104 32 1 -0.000002858 0.000002866 0.000001974 33 1 -0.000002628 0.000000915 0.000001101 34 1 0.000000432 0.000000550 0.000000112 35 1 0.000000132 -0.000001670 -0.000000784 36 1 0.000000087 -0.000003294 -0.000001346 37 1 -0.000000289 -0.000002237 -0.000000873 38 1 0.000000060 -0.000001274 -0.000000547 39 1 0.000001826 0.000001599 0.000000164 40 1 0.000001500 0.000000572 -0.000000224 41 1 0.000000845 0.000002010 0.000000635 42 1 0.000000142 0.000001506 0.000000635 43 1 -0.000000802 -0.000000452 0.000000100 44 1 -0.000001990 -0.000000835 0.000000091 45 1 -0.000001473 -0.000000600 0.000000221 46 1 0.000002270 -0.000000191 -0.000000708 47 1 0.000002283 -0.000001642 -0.000001343 48 1 0.000001966 -0.000000617 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000096 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 78 DE= 6.32D-11 DEPred=-6.48D-12 R=-9.75D+00 Trust test=-9.75D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00204 0.00336 0.00502 0.00596 Eigenvalues --- 0.00748 0.00943 0.01098 0.01441 0.01660 Eigenvalues --- 0.01701 0.01845 0.01986 0.02084 0.02108 Eigenvalues --- 0.02132 0.02151 0.02158 0.02181 0.02205 Eigenvalues --- 0.02211 0.02214 0.02223 0.02235 0.02242 Eigenvalues --- 0.02260 0.02270 0.02282 0.02302 0.02428 Eigenvalues --- 0.02494 0.02727 0.03433 0.04267 0.04488 Eigenvalues --- 0.04918 0.05147 0.05358 0.05504 0.05583 Eigenvalues --- 0.05671 0.05945 0.06762 0.07036 0.07568 Eigenvalues --- 0.08082 0.08492 0.08737 0.09498 0.12737 Eigenvalues --- 0.13940 0.15294 0.15825 0.15937 0.15954 Eigenvalues --- 0.15984 0.15993 0.15998 0.16004 0.16009 Eigenvalues --- 0.16015 0.16036 0.16260 0.17468 0.18161 Eigenvalues --- 0.18387 0.19709 0.21562 0.21758 0.21982 Eigenvalues --- 0.22198 0.22913 0.23002 0.23536 0.23975 Eigenvalues --- 0.24391 0.24655 0.24816 0.24948 0.25078 Eigenvalues --- 0.25228 0.25323 0.25906 0.26001 0.27759 Eigenvalues --- 0.29305 0.29952 0.30366 0.30587 0.30847 Eigenvalues --- 0.33369 0.33869 0.34405 0.34555 0.34613 Eigenvalues --- 0.34707 0.34748 0.34959 0.35379 0.35485 Eigenvalues --- 0.35496 0.35515 0.35550 0.35599 0.35657 Eigenvalues --- 0.35818 0.35970 0.36141 0.36468 0.38401 Eigenvalues --- 0.38766 0.39131 0.39485 0.42107 0.42523 Eigenvalues --- 0.42739 0.43641 0.45538 0.45838 0.46023 Eigenvalues --- 0.46889 0.47004 0.47174 0.47571 0.48049 Eigenvalues --- 0.48205 0.49791 0.50544 0.50587 0.51995 Eigenvalues --- 0.52969 0.53549 0.54177 0.55916 0.60345 Eigenvalues --- 0.64852 0.68248 1.30208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.84097541D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51883004D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -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 0.000142 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.322435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947537 6.664970 2 9 0 -2.011429 10.803165 2.889722 3 9 0 2.350524 9.529341 -0.057318 4 8 0 1.107023 8.410672 4.442309 5 7 0 1.134136 11.170764 5.057476 6 7 0 2.182772 10.901504 5.860776 7 7 0 2.701574 12.555800 4.412627 8 7 0 -0.483081 7.355934 6.490672 9 7 0 3.712705 4.224921 12.039302 10 6 0 3.095459 11.756191 5.439152 11 6 0 1.462045 12.153121 4.199071 12 6 0 -0.086753 10.392956 5.137950 13 6 0 -0.044985 9.172814 4.182738 14 6 0 -1.330251 8.307978 4.366140 15 6 0 -1.303600 7.079399 3.446981 16 6 0 -1.463269 7.860858 5.798770 17 6 0 -2.194698 7.255981 8.035854 18 6 0 -0.876007 7.013143 7.769679 19 6 0 2.938084 4.698220 11.320450 20 6 0 0.107467 6.424417 8.696813 21 6 0 -0.142986 6.371994 10.074297 22 6 0 0.779612 5.803786 10.938391 23 6 0 1.975764 5.285707 10.427639 24 6 0 2.242388 5.340170 9.055296 25 6 0 1.310155 5.907469 8.199257 26 6 0 0.061127 9.664450 2.744144 27 6 0 1.175343 9.353114 1.965871 28 6 0 1.265917 9.842410 0.671863 29 6 0 0.286745 10.640942 0.103442 30 6 0 -0.829748 10.957579 0.870881 31 6 0 -0.920156 10.467494 2.162857 32 1 0 4.075919 11.808994 5.890709 33 1 0 0.774300 12.537278 3.458055 34 1 0 0.973661 7.975150 5.303815 35 1 0 -2.195494 8.928282 4.118786 36 1 0 -2.751208 7.051498 8.938418 37 1 0 -1.057070 6.792560 10.479356 38 1 0 0.584414 5.766337 12.004027 39 1 0 3.171365 4.937394 8.667828 40 1 0 1.505782 5.947143 7.133990 41 1 0 1.965634 8.736284 2.373684 42 1 0 0.400125 11.002549 -0.911401 43 1 0 -1.629003 11.578401 0.483655 44 1 0 -0.935046 11.038156 4.903747 45 1 0 -0.171267 10.052937 6.171627 46 1 0 -0.415689 6.478938 3.655577 47 1 0 -2.191483 6.465240 3.611204 48 1 0 -1.283129 7.386036 2.398809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828322 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660494 4.226026 4.800454 0.000000 5 N 5.455288 3.837821 5.507721 2.827945 0.000000 6 N 5.987664 5.140832 6.077402 3.061622 1.348120 7 N 7.641799 5.253891 5.409538 4.441347 2.188839 8 N 2.555507 5.214028 7.458498 2.799410 4.384333 9 N 9.343822 12.639376 13.278578 9.056732 10.180356 10 C 7.260441 5.786896 5.977038 4.017471 2.082112 11 C 6.584000 3.949912 5.078432 3.767112 1.345143 12 C 4.072462 2.987839 5.803186 2.416292 1.449838 13 C 4.022173 2.863012 4.882997 1.405475 2.479375 14 C 2.842633 2.978217 5.882756 2.440626 3.840143 15 C 3.723290 3.831187 5.624495 2.928151 5.027476 16 C 1.734116 4.173752 7.184888 2.957817 4.272179 17 C 1.716956 6.252902 9.556498 5.014802 5.939478 18 C 2.539531 6.282311 8.831967 4.117874 5.355608 19 C 8.188708 11.525850 12.374917 8.027697 9.185473 20 C 3.984514 7.575319 9.555453 4.800534 6.068496 21 C 4.696658 8.645488 10.901195 6.118661 7.058876 22 C 6.071681 9.877488 11.715509 7.007292 7.969649 23 C 6.755360 10.156783 11.317384 6.807664 8.011297 24 C 6.293536 9.271115 10.029984 5.656561 7.155880 25 C 4.977568 7.949335 9.075867 4.519065 6.132214 26 C 5.240831 2.369252 3.620467 2.355763 2.961728 27 C 6.417435 3.621004 2.346359 2.650587 3.586582 28 C 7.575753 4.072216 1.343909 4.036258 4.584265 29 C 7.801874 3.615422 2.349614 4.946991 5.053833 30 C 6.868973 2.344341 3.607707 4.795093 4.629240 31 C 5.549110 1.353472 4.062838 3.679113 3.618497 32 H 8.065817 6.861008 6.599458 4.739282 3.123412 33 H 6.731850 3.330231 4.887742 4.255390 2.134242 34 H 4.165477 4.768258 5.749174 0.974504 3.209110 35 H 2.834441 2.249370 6.202209 3.358453 4.122657 36 H 2.452821 7.156047 10.634409 6.078512 6.864836 37 H 4.417722 8.637031 11.407155 6.614191 7.305261 38 H 6.771090 10.732129 12.757562 8.027778 8.818424 39 H 7.120635 9.729087 9.893833 5.846382 7.485977 40 H 4.918538 7.346124 8.078406 3.670577 5.633494 41 H 6.582490 4.511688 2.585895 2.263281 3.717636 42 H 8.834333 4.505983 2.589181 5.989970 6.016191 43 H 7.291879 2.556638 4.508652 5.761188 5.359192 44 H 4.094707 2.295674 6.138702 3.359560 2.079118 45 H 3.531309 3.836657 6.740426 2.705846 2.048158 46 H 4.207407 4.672458 5.544591 2.582479 5.136196 47 H 3.481092 4.401198 6.593679 3.918620 5.940825 48 H 4.619258 3.528198 4.881573 3.307355 5.218797 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480470 6.441965 0.000000 9 N 9.224513 11.339846 7.628575 0.000000 10 C 1.319566 1.359512 5.768354 10.033096 0.000000 11 C 2.201648 1.320677 5.661092 11.375019 2.088874 12 C 2.435537 3.602604 3.348199 10.005459 3.474997 13 C 3.281323 4.363603 2.969771 10.016361 4.256149 14 C 4.615371 5.856771 2.477442 10.048889 5.712131 15 C 5.708738 6.853091 3.164456 10.350814 6.722563 16 C 4.747946 6.427269 1.301709 8.885662 6.007075 17 C 6.097790 8.073992 2.308075 7.753214 7.414885 18 C 5.302772 7.402022 1.381215 6.860040 6.610628 19 C 8.298149 10.464967 6.488033 1.157928 9.188547 20 C 5.691600 7.916912 2.466481 5.385885 6.925913 21 C 6.609037 8.853557 3.731778 4.830893 7.807796 22 C 7.330605 9.584844 4.877065 3.508256 8.428280 23 C 7.241289 9.463689 5.082466 2.596092 8.246568 24 C 6.413809 8.592470 4.250739 3.508548 7.414146 25 C 5.583040 7.776562 2.869322 4.832097 6.709176 26 C 3.968007 4.256255 4.434172 11.372004 4.565700 27 C 4.310767 4.309663 5.216601 11.584929 4.639538 28 C 5.374674 4.839103 6.565066 12.913622 5.453148 29 C 6.067100 5.297844 7.223615 13.977384 6.132084 30 C 5.829020 5.250572 6.683867 13.809279 6.075700 31 C 4.846765 4.747570 5.348161 12.568902 5.340413 32 H 2.099629 2.152039 6.401108 9.770122 1.080738 33 H 3.229956 2.150799 6.133849 12.303143 3.150019 34 H 3.214919 4.976169 1.978423 8.181282 4.337813 35 H 5.108556 6.101353 3.321216 10.943628 6.142851 36 H 6.974137 8.972901 3.350902 7.706309 8.280249 37 H 6.979346 9.173197 4.068963 5.637106 8.202731 38 H 8.164816 10.402333 5.836390 3.487609 9.234787 39 H 6.665394 8.738853 4.893294 3.488195 7.544939 40 H 5.159951 7.246384 2.520740 5.647888 6.256564 41 H 4.110370 4.391765 4.985094 10.808738 4.448982 42 H 7.003601 6.004543 8.298707 14.987666 6.939908 43 H 6.625802 5.928409 7.431461 14.701718 6.849022 44 H 3.264255 3.971077 4.035017 10.905866 4.128826 45 H 2.521546 4.196620 2.733650 9.136774 3.756208 46 H 5.583368 6.871587 2.968405 9.613068 6.584733 47 H 6.623830 7.853611 3.464579 10.531443 7.699826 48 H 6.029610 6.830797 4.169451 11.308851 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339707 1.550136 0.000000 14 C 4.754993 2.547374 1.559964 0.000000 15 C 5.827271 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956857 2.518792 1.506664 2.483361 17 C 7.216278 4.762552 4.810615 3.914175 4.677927 18 C 6.680951 4.355692 4.268597 3.669742 4.344300 19 C 10.414811 8.933251 8.936869 8.922526 9.254914 20 C 7.408281 5.334092 5.287135 4.936554 5.475477 21 C 8.397371 6.367010 6.524159 6.143344 6.765261 22 C 9.284299 7.446891 7.594021 7.342818 7.879606 23 C 9.285491 7.636673 7.628355 7.536950 7.918405 24 C 8.402866 6.804494 6.607802 6.599986 6.859457 25 C 7.418405 5.607365 5.350823 5.237076 5.548807 26 C 3.205132 2.506571 1.523981 2.531170 3.006484 27 C 3.592968 3.568788 2.536969 3.623756 3.675408 28 C 4.221261 4.698803 3.806976 4.768884 4.683794 29 C 4.521304 5.054430 4.348114 5.121327 5.137415 30 C 4.214081 4.367919 3.843129 4.414491 4.679862 31 C 3.558425 3.090517 2.553828 3.112257 3.643513 32 H 3.132475 4.460902 5.181550 6.618769 7.568362 33 H 1.081515 2.856847 3.537798 4.810482 5.840055 34 H 4.349072 2.645332 1.931024 2.509586 3.071827 35 H 4.876846 2.762382 2.165311 1.092980 2.159899 36 H 8.138764 5.719110 5.868570 4.950110 5.679105 37 H 8.632702 6.514214 6.807152 6.304167 7.042539 38 H 10.123171 8.306569 8.554110 8.274249 8.860687 39 H 8.657845 7.269012 6.956991 7.080247 7.202135 40 H 6.865117 5.126949 4.638935 4.612767 4.771653 41 H 3.906458 3.820736 2.739676 3.875072 3.819047 42 H 5.344942 6.099451 5.431050 6.173116 6.106494 43 H 4.867155 5.044430 4.688196 5.085136 5.397055 44 H 2.736012 1.091208 2.188964 2.810530 4.234354 45 H 3.312018 1.091441 2.178587 2.765485 4.189010 46 H 6.001469 4.198234 2.769890 2.164881 1.091995 47 H 6.785709 4.710393 3.502151 2.169638 1.092015 48 H 5.788093 4.239785 2.812112 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474245 4.227957 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539921 4.939364 3.765108 2.454999 2.421154 25 C 4.155713 3.758879 2.487239 3.722135 1.400448 26 C 3.861019 6.236319 5.758789 10.319562 6.777480 27 C 4.886739 7.252575 6.585415 10.596389 7.417763 28 C 6.136789 8.537789 7.935463 11.943670 8.799120 29 C 6.574813 8.974334 8.560613 12.967915 9.573779 30 C 5.854495 8.179350 7.946957 12.750280 9.092477 31 C 4.506593 6.813983 6.585662 11.490520 7.752101 32 H 6.802855 8.040660 7.145088 9.018861 7.253723 33 H 5.688107 7.593635 7.199283 11.311501 8.078139 34 H 2.489312 4.244967 3.229120 7.127211 3.829818 35 H 2.120823 4.259110 4.328720 9.803623 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818106 2.734896 2.724664 4.588568 2.160818 38 H 6.861869 5.068422 4.649415 2.673558 3.405615 39 H 6.185303 5.879614 4.636446 2.673580 3.405811 40 H 3.776293 4.027402 2.685773 4.597581 2.150696 41 H 4.924932 7.180517 6.337262 9.863886 6.984230 42 H 7.639951 10.041078 9.638725 13.992998 10.647193 43 H 6.488300 8.720037 8.631032 13.624658 9.850627 44 H 3.342949 5.069681 4.941434 9.816822 6.063066 45 H 2.571673 3.923338 3.505820 8.053040 4.429494 46 H 2.756882 4.791189 4.174099 8.553890 5.068602 47 H 2.695086 4.494753 4.395860 9.426945 5.581241 48 H 3.437679 5.711755 5.399170 10.229305 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038225 9.086618 9.048498 7.955371 6.740418 27 C 8.739087 9.657145 9.422631 8.215975 7.123605 28 C 10.120995 11.043033 10.790856 9.565856 8.493961 29 C 10.854792 11.875904 11.752461 10.585764 9.433734 30 C 10.305440 11.423939 11.461790 10.391244 9.153572 31 C 8.942482 10.082132 10.175651 9.154062 7.887093 32 H 8.053727 8.509245 8.218737 7.431159 6.914249 33 H 9.089928 10.064560 10.129358 9.234866 8.168262 34 H 5.155047 6.041600 5.872894 4.756721 3.573810 35 H 6.798198 8.069742 8.394603 7.545758 6.169694 36 H 2.924853 4.245393 5.261184 5.279991 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130191 8.762007 7.500274 6.509158 42 H 11.934092 12.945606 12.796044 11.609975 10.478172 43 H 11.013415 12.183969 12.307524 11.286107 10.016418 44 H 7.009636 8.170410 8.489809 7.732948 6.498096 45 H 5.364790 6.456121 6.741651 6.029216 4.846731 46 H 6.425400 7.411070 7.280361 6.125286 4.893888 47 H 6.780604 7.934267 8.075953 7.110775 5.798517 48 H 7.825683 8.926526 8.915933 7.805360 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533398 5.463428 6.244992 7.015315 7.070301 33 H 3.044902 3.539259 3.907284 3.884228 3.429561 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742977 4.022197 4.969736 5.021723 4.065980 36 H 7.287372 8.326563 9.605333 10.008500 9.167041 37 H 8.326562 9.166217 10.530184 11.147891 10.474820 38 H 10.060544 10.676083 12.062204 12.863681 12.365104 39 H 8.191988 8.270364 9.572114 10.686449 10.632212 40 H 5.930948 6.198329 7.549154 8.540867 8.353784 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907484 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746510 3.990517 4.917610 4.969253 4.035045 45 H 3.457249 4.471185 5.688341 6.113787 5.417553 46 H 3.347469 3.694236 4.800343 5.516643 5.290010 47 H 4.007616 4.731010 5.656732 5.990200 5.435513 48 H 2.667855 3.178193 3.938750 4.281077 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376305 0.000000 33 H 2.971991 4.165201 0.000000 34 H 4.434404 4.966569 4.925403 0.000000 35 H 2.796662 7.125225 4.720286 3.515153 0.000000 36 H 7.805768 8.861826 8.518062 5.285653 5.201922 37 H 9.093297 8.518677 9.254965 5.684067 6.805452 38 H 11.009688 9.277767 10.904831 7.065636 8.938837 39 H 9.467692 7.466558 9.520814 5.037306 8.088519 40 H 7.143592 6.520172 7.581389 2.783075 5.628329 41 H 3.371842 5.124872 4.128280 3.185749 4.516329 42 H 3.388286 7.773707 4.646240 6.937074 6.028482 43 H 2.134549 7.863558 3.942381 6.556769 4.534117 44 H 2.799707 5.165080 2.694301 3.631146 2.580012 45 H 4.099137 4.604481 3.798621 2.526096 3.094592 46 H 4.288505 7.319826 6.177263 2.624049 3.062932 47 H 4.442073 8.545886 6.759362 3.893956 2.514802 48 H 3.111720 7.776588 5.647151 3.725482 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294404 4.960135 4.302288 0.000000 40 H 4.753686 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866607 10.172112 7.449940 5.536360 42 H 11.070711 12.230976 13.937724 11.671654 9.565978 43 H 9.655838 11.097090 13.091916 11.581330 9.260934 44 H 5.955708 7.009093 8.973004 8.261369 6.070423 45 H 4.829065 5.474599 7.277561 6.600984 4.538302 46 H 5.804385 6.861027 8.438283 6.353423 4.009266 47 H 5.388525 6.968898 8.867556 7.527543 5.133051 48 H 6.710712 8.105465 9.918233 8.070871 5.680702 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484838 5.966565 4.506734 0.000000 45 H 4.552394 7.169207 6.066717 1.778070 0.000000 46 H 3.522721 6.479653 6.126806 4.755431 4.377638 47 H 4.895990 6.910685 6.020163 4.915370 4.848567 48 H 3.518275 5.183628 4.622052 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927801523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000048 -0.000006 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1298 6. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000016 -0.000002980 -0.000001108 2 9 -0.000001033 -0.000001298 -0.000000282 3 9 0.000001197 0.000002834 0.000000802 4 8 0.000000445 0.000000784 0.000000218 5 7 -0.000002076 0.000001042 0.000000922 6 7 -0.000002146 0.000001526 0.000001056 7 7 -0.000002663 0.000002357 0.000001615 8 7 0.000000698 -0.000000840 -0.000000416 9 7 0.000001292 0.000001204 0.000000188 10 6 -0.000002551 0.000002055 0.000001818 11 6 -0.000002840 0.000000711 0.000001177 12 6 -0.000001421 -0.000000290 0.000000265 13 6 -0.000000130 0.000000111 -0.000000209 14 6 0.000000534 -0.000001145 -0.000000749 15 6 0.000001897 -0.000000830 -0.000000783 16 6 0.000000596 -0.000001573 -0.000000833 17 6 0.000000210 -0.000002669 -0.000001207 18 6 0.000000403 -0.000001490 -0.000000598 19 6 0.000001160 0.000000790 -0.000000046 20 6 0.000000674 -0.000000936 -0.000000738 21 6 0.000000242 -0.000001321 -0.000000723 22 6 0.000000351 -0.000000962 -0.000000430 23 6 0.000000965 0.000000178 -0.000000170 24 6 0.000001489 0.000000738 -0.000000019 25 6 0.000000930 0.000000234 -0.000000262 26 6 0.000000041 0.000000551 0.000000181 27 6 0.000000361 0.000001551 0.000000598 28 6 0.000000298 0.000001907 0.000000757 29 6 0.000000141 0.000001145 0.000000436 30 6 -0.000000522 0.000000092 0.000000190 31 6 -0.000000202 -0.000000374 0.000000085 32 1 -0.000002763 0.000002975 0.000002018 33 1 -0.000002578 0.000000806 0.000001058 34 1 0.000000512 0.000000472 0.000000116 35 1 0.000000088 -0.000001752 -0.000000723 36 1 -0.000000046 -0.000003278 -0.000001413 37 1 -0.000000288 -0.000002332 -0.000000848 38 1 0.000000020 -0.000001304 -0.000000576 39 1 0.000001823 0.000001583 0.000000119 40 1 0.000001566 0.000000591 -0.000000193 41 1 0.000000864 0.000002041 0.000000545 42 1 0.000000091 0.000001513 0.000000567 43 1 -0.000000813 -0.000000458 -0.000000008 44 1 -0.000001781 -0.000000913 0.000000114 45 1 -0.000001509 -0.000000591 0.000000195 46 1 0.000002273 -0.000000199 -0.000000727 47 1 0.000002268 -0.000001636 -0.000001268 48 1 0.000001918 -0.000000623 -0.000000710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000085 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 79 DE= 3.32D-11 DEPred=-3.32D-11 R=-9.99D-01 Trust test=-9.99D-01 RLast= 9.59D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00181 0.00295 0.00446 0.00624 Eigenvalues --- 0.00723 0.00890 0.01011 0.01429 0.01645 Eigenvalues --- 0.01689 0.01746 0.01869 0.01999 0.02102 Eigenvalues --- 0.02143 0.02151 0.02158 0.02184 0.02198 Eigenvalues --- 0.02207 0.02211 0.02220 0.02235 0.02248 Eigenvalues --- 0.02262 0.02270 0.02279 0.02338 0.02390 Eigenvalues --- 0.02491 0.02572 0.03293 0.04238 0.04507 Eigenvalues --- 0.04934 0.05130 0.05232 0.05508 0.05573 Eigenvalues --- 0.05667 0.05973 0.06731 0.06892 0.07939 Eigenvalues --- 0.08505 0.08621 0.08685 0.09564 0.12729 Eigenvalues --- 0.14245 0.15418 0.15860 0.15937 0.15954 Eigenvalues --- 0.15984 0.15992 0.15996 0.16004 0.16008 Eigenvalues --- 0.16026 0.16036 0.16282 0.17355 0.18108 Eigenvalues --- 0.18583 0.19896 0.21641 0.21974 0.22174 Eigenvalues --- 0.22472 0.22971 0.23027 0.23544 0.24046 Eigenvalues --- 0.24425 0.24630 0.24830 0.24961 0.25062 Eigenvalues --- 0.25206 0.25427 0.25886 0.26064 0.28121 Eigenvalues --- 0.29258 0.29616 0.30576 0.30594 0.31280 Eigenvalues --- 0.33418 0.34068 0.34523 0.34564 0.34651 Eigenvalues --- 0.34731 0.34890 0.34982 0.35381 0.35486 Eigenvalues --- 0.35497 0.35522 0.35560 0.35600 0.35683 Eigenvalues --- 0.35830 0.35975 0.36164 0.37165 0.38415 Eigenvalues --- 0.38992 0.39108 0.39669 0.42144 0.42513 Eigenvalues --- 0.42763 0.43852 0.45559 0.45831 0.45978 Eigenvalues --- 0.46871 0.46995 0.47284 0.47544 0.47996 Eigenvalues --- 0.48066 0.49699 0.50536 0.51604 0.52767 Eigenvalues --- 0.53365 0.53538 0.54257 0.56072 0.60288 Eigenvalues --- 0.64906 0.68376 1.30223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.32954614D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70005 0.29995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 3.14081 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.020038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947528 6.664970 2 9 0 -2.011434 10.803165 2.889717 3 9 0 2.350520 9.529336 -0.057320 4 8 0 1.107022 8.410681 4.442312 5 7 0 1.134139 11.170770 5.057473 6 7 0 2.182765 10.901514 5.860788 7 7 0 2.701595 12.555782 4.412617 8 7 0 -0.483077 7.355948 6.490680 9 7 0 3.712703 4.224909 12.039300 10 6 0 3.095463 11.756188 5.439159 11 6 0 1.462065 12.153109 4.199055 12 6 0 -0.086754 10.392968 5.137945 13 6 0 -0.044987 9.172822 4.182739 14 6 0 -1.330252 8.307986 4.366146 15 6 0 -1.303603 7.079406 3.446989 16 6 0 -1.463267 7.860866 5.798776 17 6 0 -2.194700 7.255971 8.035854 18 6 0 -0.876006 7.013147 7.769683 19 6 0 2.938084 4.698212 11.320450 20 6 0 0.107468 6.424420 8.696816 21 6 0 -0.142994 6.371975 10.074297 22 6 0 0.779603 5.803763 10.938390 23 6 0 1.975764 5.285704 10.427639 24 6 0 2.242398 5.340190 9.055300 25 6 0 1.310165 5.907491 8.199262 26 6 0 0.061125 9.664453 2.744143 27 6 0 1.175340 9.353115 1.965870 28 6 0 1.265913 9.842407 0.671861 29 6 0 0.286739 10.640934 0.103437 30 6 0 -0.829754 10.957573 0.870875 31 6 0 -0.920160 10.467493 2.162853 32 1 0 4.075919 11.808990 5.890726 33 1 0 0.774330 12.537258 3.458025 34 1 0 0.973661 7.975162 5.303819 35 1 0 -2.195495 8.928289 4.118793 36 1 0 -2.751213 7.051479 8.938414 37 1 0 -1.057085 6.792525 10.479356 38 1 0 0.584398 5.766295 12.004024 39 1 0 3.171382 4.937429 8.667832 40 1 0 1.505801 5.947182 7.133997 41 1 0 1.965633 8.736288 2.373685 42 1 0 0.400117 11.002538 -0.911408 43 1 0 -1.629011 11.578392 0.483647 44 1 0 -0.935043 11.038170 4.903735 45 1 0 -0.171275 10.052955 6.171623 46 1 0 -0.415688 6.478948 3.655580 47 1 0 -2.191482 6.465243 3.611221 48 1 0 -1.283142 7.386041 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455301 3.837829 5.507722 2.827940 0.000000 6 N 5.987668 5.140840 6.077419 3.061625 1.348120 7 N 7.641814 5.253906 5.409525 4.441329 2.188839 8 N 2.555507 5.214030 7.458498 2.799409 4.384328 9 N 9.343823 12.639386 13.278581 9.056738 10.180367 10 C 7.260448 5.786908 5.977047 4.017464 2.082112 11 C 6.584019 3.949924 5.078411 3.767093 1.345142 12 C 4.072477 2.987839 5.803185 2.416293 1.449839 13 C 4.022179 2.863012 4.882997 1.405475 2.479374 14 C 2.842632 2.978216 5.882757 2.440625 3.840141 15 C 3.723279 3.831182 5.624496 2.928152 5.027475 16 C 1.734116 4.173755 7.184888 2.957816 4.272178 17 C 1.716956 6.252911 9.556499 5.014805 5.939492 18 C 2.539531 6.282317 8.831968 4.117876 5.355613 19 C 8.188708 11.525859 12.374920 8.027702 9.185483 20 C 3.984514 7.575326 9.555454 4.800537 6.068501 21 C 4.696659 8.645502 10.901202 6.118670 7.058897 22 C 6.071681 9.877502 11.715516 7.007301 7.969670 23 C 6.755360 10.156791 11.317386 6.807668 8.011306 24 C 6.293535 9.271116 10.029979 5.656558 7.155873 25 C 4.977568 7.949333 9.075860 4.519060 6.132203 26 C 5.240836 2.369252 3.620467 2.355764 2.961731 27 C 6.417438 3.621003 2.346359 2.650587 3.586582 28 C 7.575755 4.072216 1.343909 4.036259 4.584268 29 C 7.801878 3.615422 2.349614 4.946992 5.053839 30 C 6.868979 2.344341 3.607707 4.795093 4.629247 31 C 5.549116 1.353472 4.062838 3.679113 3.618504 32 H 8.065820 6.861020 6.599475 4.739278 3.123412 33 H 6.731875 3.330245 4.887702 4.255366 2.134242 34 H 4.165477 4.768258 5.749175 0.974504 3.209104 35 H 2.834441 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156057 10.634411 6.078515 6.864854 37 H 4.417724 8.637050 11.407167 6.614205 7.305293 38 H 6.771091 10.732147 12.757574 8.027790 8.818454 39 H 7.120634 9.729083 9.893822 5.846374 7.485960 40 H 4.918537 7.346116 8.078392 3.670562 5.633467 41 H 6.582492 4.511688 2.585894 2.263282 3.717633 42 H 8.834336 4.505982 2.589182 5.989971 6.016197 43 H 7.291886 2.556638 4.508652 5.761188 5.359202 44 H 4.094733 2.295672 6.138695 3.359560 2.079119 45 H 3.531321 3.836653 6.740428 2.705850 2.048157 46 H 4.207400 4.672451 5.544583 2.582477 5.136191 47 H 3.481073 4.401199 6.593682 3.918618 5.940823 48 H 4.619246 3.528191 4.881580 3.307362 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441953 0.000000 9 N 9.224521 11.339845 7.628576 0.000000 10 C 1.319566 1.359512 5.768341 10.033096 0.000000 11 C 2.201648 1.320678 5.661084 11.375024 2.088874 12 C 2.435536 3.602604 3.348202 10.005475 3.474997 13 C 3.281327 4.363596 2.969772 10.016369 4.256148 14 C 4.615369 5.856767 2.477443 10.048891 5.712128 15 C 5.708739 6.853083 3.164458 10.350811 6.722560 16 C 4.747940 6.427265 1.301709 8.885663 6.007068 17 C 6.097794 8.074004 2.308075 7.753214 7.414890 18 C 5.302769 7.402022 1.381215 6.860040 6.610624 19 C 8.298155 10.464965 6.488033 1.157928 9.188546 20 C 5.691598 7.916910 2.466481 5.385886 6.925908 21 C 6.609050 8.853574 3.731779 4.830893 7.807807 22 C 7.330619 9.584860 4.877066 3.508256 8.428293 23 C 7.241292 9.463687 5.082466 2.596092 8.246564 24 C 6.413797 8.592447 4.250737 3.508548 7.414123 25 C 5.583024 7.776537 2.869320 4.832098 6.709151 26 C 3.968017 4.256251 4.434173 11.372010 4.565707 27 C 4.310780 4.309651 5.216601 11.584935 4.639543 28 C 5.374690 4.839095 6.565067 12.913627 5.453159 29 C 6.067117 5.297848 7.223616 13.977391 6.132100 30 C 5.829034 5.250583 6.683868 13.809287 6.075716 31 C 4.846776 4.747578 5.348162 12.568909 5.340425 32 H 2.099629 2.152039 6.401092 9.770117 1.080738 33 H 3.229956 2.150799 6.133844 12.303149 3.150019 34 H 3.214916 4.976151 1.978421 8.181287 4.337801 35 H 5.108554 6.101355 3.321217 10.943630 6.142851 36 H 6.974145 8.972921 3.350902 7.706310 8.280259 37 H 6.979370 9.173230 4.068965 5.637106 8.202756 38 H 8.164839 10.402361 5.836391 3.487609 9.234810 39 H 6.665372 8.738814 4.893292 3.488196 7.544904 40 H 5.159918 7.246339 2.520737 5.647889 6.256521 41 H 4.110381 4.391744 4.985094 10.808743 4.448982 42 H 7.003619 6.004549 8.298708 14.987672 6.939926 43 H 6.625816 5.928426 7.431463 14.701726 6.849041 44 H 3.264254 3.971080 4.035025 10.905887 4.128826 45 H 2.521543 4.196622 2.733654 9.136796 3.756206 46 H 5.583367 6.871569 2.968411 9.613068 6.584724 47 H 6.623827 7.853604 3.464576 10.531430 7.699821 48 H 6.029619 6.830794 4.169455 11.308853 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518793 1.506664 2.483359 17 C 7.216295 4.762569 4.810622 3.914175 4.677917 18 C 6.680956 4.355704 4.268602 3.669743 4.344297 19 C 10.414816 8.933267 8.936876 8.922527 9.254911 20 C 7.408284 5.334104 5.287141 4.936554 5.475474 21 C 8.397392 6.367034 6.524171 6.143347 6.765256 22 C 9.284320 7.446915 7.594033 7.342821 7.879601 23 C 9.285494 7.636688 7.628362 7.536951 7.918402 24 C 8.402851 6.804497 6.607802 6.599985 6.859456 25 C 7.418387 5.607365 5.350820 5.237075 5.548807 26 C 3.205122 2.506570 1.523981 2.531171 3.006483 27 C 3.592949 3.568787 2.536969 3.623756 3.675408 28 C 4.221246 4.698802 3.806976 4.768885 4.683793 29 C 4.521299 5.054430 4.348114 5.121327 5.137413 30 C 4.214085 4.367919 3.843128 4.414491 4.679859 31 C 3.558428 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460902 5.181551 6.618765 7.568360 33 H 1.081515 2.856847 3.537785 4.810477 5.840041 34 H 4.349055 2.645333 1.931024 2.509585 3.071828 35 H 4.876848 2.762381 2.165311 1.092980 2.159899 36 H 8.138788 5.719131 5.868578 4.950109 5.679094 37 H 8.632738 6.514247 6.807169 6.304172 7.042533 38 H 10.123203 8.306599 8.554125 8.274253 8.860680 39 H 8.657816 7.269008 6.956986 7.080245 7.202136 40 H 6.865080 5.126936 4.638924 4.612764 4.771657 41 H 3.906432 3.820735 2.739676 3.875074 3.819050 42 H 5.344939 6.099450 5.431050 6.173116 6.106492 43 H 4.867165 5.044430 4.688196 5.085136 5.397051 44 H 2.736017 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765482 4.189008 46 H 6.001451 4.198233 2.769887 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319568 6.777484 27 C 4.886739 7.252578 6.585417 10.596393 7.417766 28 C 6.136789 8.537792 7.935465 11.943674 8.799122 29 C 6.574814 8.974339 8.560616 12.967920 9.573782 30 C 5.854497 8.179356 7.946961 12.750287 9.092482 31 C 4.506595 6.813990 6.585666 11.490527 7.752105 32 H 6.802846 8.040660 7.145079 9.018855 7.253713 33 H 5.688110 7.593659 7.199292 11.311507 8.078146 34 H 2.489310 4.244969 3.229122 7.127215 3.829820 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734896 2.724664 4.588568 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636445 2.673580 3.405811 40 H 3.776290 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180519 6.337264 9.863889 6.984232 42 H 7.639951 10.041082 9.638728 13.993003 10.647196 43 H 6.488302 8.720043 8.631037 13.624666 9.850632 44 H 3.342960 5.069708 4.941453 9.816843 6.063085 45 H 2.571674 3.923356 3.505834 8.053061 4.429511 46 H 2.756884 4.791185 4.174100 8.553890 5.068603 47 H 2.695080 4.494734 4.395848 9.426932 5.581229 48 H 3.437677 5.711746 5.399168 10.229306 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086629 9.048503 7.955369 6.740414 27 C 8.739096 9.657154 9.422635 8.215972 7.123600 28 C 10.121004 11.043042 10.790860 9.565852 8.493956 29 C 10.854803 11.875915 11.752466 10.585761 9.433730 30 C 10.305451 11.423951 11.461796 10.391242 9.153569 31 C 8.942494 10.082144 10.175658 9.154061 7.887090 32 H 8.053734 8.509252 8.218729 7.431131 6.914219 33 H 9.089954 10.064584 10.129364 9.234852 8.168247 34 H 5.155055 6.041608 5.872898 4.756719 3.573805 35 H 6.798201 8.069745 8.394604 7.545757 6.169692 36 H 2.924853 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130200 8.762010 7.500270 6.509153 42 H 11.934102 12.945617 12.796048 11.609972 10.478167 43 H 11.013428 12.183982 12.307531 11.286106 10.016415 44 H 7.009668 8.170441 8.489829 7.732956 6.498102 45 H 5.364818 6.456150 6.741671 6.029225 4.846736 46 H 6.425398 7.411068 7.280362 6.125289 4.893892 47 H 6.780587 7.934249 8.075940 7.110768 5.798512 48 H 7.825680 8.926524 8.915934 7.805363 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533407 5.463439 6.245009 7.015337 7.070321 33 H 3.044881 3.539223 3.907249 3.884205 3.429553 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065983 36 H 7.287378 8.326567 9.605336 10.008505 9.167048 37 H 8.326578 9.166231 10.530198 11.147907 10.474838 38 H 10.060559 10.676096 12.062217 12.863696 12.365120 39 H 8.191981 8.270355 9.572105 10.686441 10.632204 40 H 5.930937 6.198316 7.549141 8.540855 8.353773 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457249 4.471186 5.688342 6.113786 5.417551 46 H 3.347463 3.694229 4.800334 5.516634 5.290001 47 H 4.007618 4.731012 5.656735 5.990202 5.435515 48 H 2.667858 3.178201 3.938755 4.281078 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376320 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966559 4.925385 0.000000 35 H 2.796664 7.125224 4.720290 3.515152 0.000000 36 H 7.805776 8.861831 8.518092 5.285656 5.201921 37 H 9.093314 8.518697 9.255006 5.684079 6.805456 38 H 11.009705 9.277785 10.904866 7.065647 8.938841 39 H 9.467686 7.466517 9.520786 5.037300 8.088517 40 H 7.143582 6.520125 7.581354 2.783061 5.628325 41 H 3.371842 5.124878 4.128240 3.185750 4.516332 42 H 3.388286 7.773732 4.646219 6.937074 6.028485 43 H 2.134549 7.863580 3.942385 6.556769 4.534119 44 H 2.799701 5.165080 2.694308 3.631149 2.580014 45 H 4.099135 4.604479 3.798625 2.526101 3.094584 46 H 4.288498 7.319820 6.177240 2.624050 3.062932 47 H 4.442075 8.545881 6.759355 3.893953 2.514804 48 H 3.111717 7.776596 5.647137 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257293 8.866620 10.172124 7.449930 5.536346 42 H 11.070715 12.230992 13.937739 11.671645 9.565966 43 H 9.655846 11.097109 13.091934 11.581324 9.260924 44 H 5.955739 7.009134 8.973042 8.261369 6.070416 45 H 4.829085 5.474635 7.277595 6.600987 4.538294 46 H 5.804378 6.861024 8.438280 6.353427 4.009274 47 H 5.388502 6.968877 8.867535 7.527539 5.133053 48 H 6.710700 8.105460 9.918230 8.070876 5.680708 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506729 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522716 6.479643 6.126796 4.755431 4.377640 47 H 4.895993 6.910687 6.020165 4.915373 4.848563 48 H 3.518286 5.183628 4.622046 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924819398 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000012 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 388. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2351 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 388. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000058 -0.000002903 -0.000001195 2 9 -0.000001026 -0.000001300 -0.000000281 3 9 0.000000955 0.000002905 0.000000961 4 8 0.000000417 0.000000931 0.000000216 5 7 -0.000002086 0.000000646 0.000000889 6 7 -0.000002012 0.000001430 0.000001165 7 7 -0.000003063 0.000002293 0.000001848 8 7 0.000000660 -0.000000973 -0.000000568 9 7 0.000001282 0.000001266 0.000000143 10 6 -0.000002527 0.000002105 0.000001562 11 6 -0.000002477 0.000001258 0.000001134 12 6 -0.000001299 -0.000000175 0.000000242 13 6 -0.000000078 -0.000000161 0.000000122 14 6 0.000000539 -0.000001079 -0.000000592 15 6 0.000001781 -0.000000918 -0.000000917 16 6 0.000000342 -0.000001519 -0.000000743 17 6 0.000000213 -0.000002595 -0.000001117 18 6 0.000000427 -0.000001503 -0.000000754 19 6 0.000001304 0.000000651 0.000000163 20 6 0.000000586 -0.000000908 -0.000000548 21 6 0.000000192 -0.000001415 -0.000000659 22 6 0.000000163 -0.000000745 -0.000000403 23 6 0.000000945 0.000000222 -0.000000237 24 6 0.000001359 0.000000732 -0.000000342 25 6 0.000001238 0.000000139 -0.000000280 26 6 0.000000009 0.000000371 0.000000152 27 6 0.000000499 0.000001451 0.000000493 28 6 0.000000642 0.000001846 0.000000461 29 6 0.000000034 0.000001183 0.000000528 30 6 -0.000000431 0.000000104 0.000000172 31 6 -0.000000500 -0.000000216 -0.000000094 32 1 -0.000002796 0.000002922 0.000002011 33 1 -0.000002604 0.000000856 0.000001101 34 1 0.000000498 0.000000536 0.000000078 35 1 0.000000136 -0.000001770 -0.000000738 36 1 0.000000027 -0.000003282 -0.000001369 37 1 -0.000000241 -0.000002259 -0.000000846 38 1 0.000000064 -0.000001264 -0.000000501 39 1 0.000001860 0.000001522 0.000000131 40 1 0.000001528 0.000000529 -0.000000177 41 1 0.000000861 0.000002006 0.000000620 42 1 0.000000136 0.000001505 0.000000587 43 1 -0.000000808 -0.000000459 0.000000053 44 1 -0.000001851 -0.000000932 0.000000186 45 1 -0.000001505 -0.000000600 0.000000185 46 1 0.000002279 -0.000000201 -0.000000702 47 1 0.000002314 -0.000001612 -0.000001321 48 1 0.000001954 -0.000000620 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000089 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 80 DE= -2.36D-11 DEPred=-2.02D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00188 0.00215 0.00369 0.00505 Eigenvalues --- 0.00716 0.00923 0.00955 0.01390 0.01497 Eigenvalues --- 0.01669 0.01721 0.01848 0.01997 0.02103 Eigenvalues --- 0.02136 0.02143 0.02156 0.02173 0.02199 Eigenvalues --- 0.02209 0.02211 0.02221 0.02234 0.02243 Eigenvalues --- 0.02255 0.02270 0.02272 0.02291 0.02357 Eigenvalues --- 0.02445 0.02494 0.03234 0.04189 0.04509 Eigenvalues --- 0.04933 0.05068 0.05168 0.05448 0.05569 Eigenvalues --- 0.05661 0.05932 0.06754 0.06882 0.07780 Eigenvalues --- 0.08287 0.08522 0.08735 0.09462 0.12639 Eigenvalues --- 0.14393 0.15353 0.15840 0.15941 0.15951 Eigenvalues --- 0.15989 0.15992 0.15999 0.16004 0.16007 Eigenvalues --- 0.16023 0.16035 0.16245 0.17543 0.18105 Eigenvalues --- 0.18282 0.19758 0.21461 0.21916 0.22127 Eigenvalues --- 0.22316 0.22947 0.23050 0.23537 0.23842 Eigenvalues --- 0.24481 0.24598 0.24867 0.24924 0.25074 Eigenvalues --- 0.25218 0.25433 0.25877 0.26016 0.28123 Eigenvalues --- 0.29428 0.29793 0.30478 0.30608 0.31283 Eigenvalues --- 0.33318 0.33952 0.34502 0.34553 0.34636 Eigenvalues --- 0.34702 0.34828 0.34924 0.35342 0.35482 Eigenvalues --- 0.35496 0.35518 0.35551 0.35593 0.35642 Eigenvalues --- 0.35821 0.35970 0.36125 0.36807 0.38197 Eigenvalues --- 0.38838 0.39249 0.40005 0.42045 0.42513 Eigenvalues --- 0.42839 0.43712 0.45397 0.45822 0.45869 Eigenvalues --- 0.46740 0.46915 0.47234 0.47522 0.47925 Eigenvalues --- 0.48092 0.49503 0.50554 0.51508 0.52089 Eigenvalues --- 0.53440 0.53577 0.54256 0.56037 0.60260 Eigenvalues --- 0.64942 0.68294 1.30166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.72100696D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44086 0.55914 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 0.00000 2.11156 A5 2.25556 0.00000 -0.00000 0.00000 -0.00000 2.25556 A6 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91079 A31 1.90981 -0.00000 -0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 -0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 0.00000 -0.00000 0.00000 -0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 -0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 2.08636 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3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.908430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947561 6.664982 2 9 0 -2.011437 10.803154 2.889708 3 9 0 2.350529 9.529337 -0.057316 4 8 0 1.107029 8.410692 4.442317 5 7 0 1.134128 11.170785 5.057469 6 7 0 2.182756 10.901539 5.860784 7 7 0 2.701570 12.555811 4.412611 8 7 0 -0.483073 7.355945 6.490681 9 7 0 3.712687 4.224859 12.039290 10 6 0 3.095446 11.756220 5.439153 11 6 0 1.462044 12.153126 4.199049 12 6 0 -0.086760 10.392974 5.137944 13 6 0 -0.044984 9.172826 4.182740 14 6 0 -1.330244 8.307983 4.366147 15 6 0 -1.303584 7.079397 3.446997 16 6 0 -1.463260 7.860872 5.798779 17 6 0 -2.194689 7.256003 8.035865 18 6 0 -0.876000 7.013157 7.769688 19 6 0 2.938071 4.698173 11.320442 20 6 0 0.107470 6.424419 8.696819 21 6 0 -0.142983 6.371988 10.074302 22 6 0 0.779609 5.803763 10.938392 23 6 0 1.975757 5.285678 10.427635 24 6 0 2.242382 5.340151 9.055293 25 6 0 1.310154 5.907465 8.199259 26 6 0 0.061128 9.664453 2.744143 27 6 0 1.175347 9.353119 1.965873 28 6 0 1.265919 9.842405 0.671862 29 6 0 0.286742 10.640925 0.103433 30 6 0 -0.829754 10.957561 0.870868 31 6 0 -0.920160 10.467486 2.162848 32 1 0 4.075902 11.809031 5.890719 33 1 0 0.774305 12.537269 3.458021 34 1 0 0.973667 7.975169 5.303822 35 1 0 -2.195491 8.928279 4.118787 36 1 0 -2.751200 7.051524 8.938430 37 1 0 -1.057064 6.792557 10.479365 38 1 0 0.584410 5.766306 12.004027 39 1 0 3.171356 4.937370 8.667822 40 1 0 1.505782 5.947146 7.133992 41 1 0 1.965641 8.736297 2.373692 42 1 0 0.400119 11.002525 -0.911413 43 1 0 -1.629014 11.578374 0.483636 44 1 0 -0.935054 11.038169 4.903734 45 1 0 -0.171277 10.052961 6.171623 46 1 0 -0.415666 6.478947 3.655595 47 1 0 -2.191460 6.465231 3.611229 48 1 0 -1.283120 7.386026 2.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828317 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660491 4.226027 4.800454 0.000000 5 N 5.455276 3.837827 5.507723 2.827942 0.000000 6 N 5.987647 5.140839 6.077416 3.061626 1.348120 7 N 7.641789 5.253901 5.409531 4.441335 2.188839 8 N 2.555507 5.214034 7.458498 2.799413 4.384340 9 N 9.343822 12.639399 13.278586 9.056746 10.180406 10 C 7.260425 5.786905 5.977046 4.017467 2.082111 11 C 6.583992 3.949920 5.078417 3.767098 1.345142 12 C 4.072452 2.987841 5.803186 2.416293 1.449838 13 C 4.022169 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882756 2.440625 3.840142 15 C 3.723295 3.831187 5.624496 2.928150 5.027475 16 C 1.734116 4.173753 7.184888 2.957816 4.272176 17 C 1.716956 6.252903 9.556497 5.014802 5.939477 18 C 2.539531 6.282317 8.831967 4.117876 5.355615 19 C 8.188708 11.525871 12.374924 8.027709 9.185518 20 C 3.984514 7.575330 9.555454 4.800540 6.068515 21 C 4.696659 8.645504 10.901199 6.118668 7.058900 22 C 6.071681 9.877508 11.715514 7.007301 7.969683 23 C 6.755359 10.156801 11.317389 6.807674 8.011336 24 C 6.293535 9.271128 10.029986 5.656571 7.155914 25 C 4.977567 7.949344 9.075867 4.519072 6.132239 26 C 5.240828 2.369252 3.620467 2.355764 2.961729 27 C 6.417433 3.621003 2.346359 2.650587 3.586582 28 C 7.575751 4.072216 1.343909 4.036258 4.584268 29 C 7.801872 3.615422 2.349614 4.946991 5.053839 30 C 6.868970 2.344340 3.607707 4.795093 4.629246 31 C 5.549106 1.353472 4.062838 3.679113 3.618502 32 H 8.065800 6.861017 6.599472 4.739281 3.123412 33 H 6.731846 3.330239 4.887712 4.255371 2.134242 34 H 4.165473 4.768259 5.749173 0.974504 3.209112 35 H 2.834438 2.249371 6.202210 3.358453 4.122659 36 H 2.452820 7.156047 10.634408 6.078511 6.864833 37 H 4.417725 8.637049 11.407160 6.614197 7.305283 38 H 6.771091 10.732152 12.757570 8.027787 8.818461 39 H 7.120633 9.729099 9.893834 5.846392 7.486014 40 H 4.918536 7.346128 8.078404 3.670583 5.633514 41 H 6.582489 4.511688 2.585895 2.263282 3.717634 42 H 8.834330 4.505982 2.589182 5.989970 6.016197 43 H 7.291876 2.556638 4.508652 5.761189 5.359201 44 H 4.094701 2.295677 6.138700 3.359560 2.079119 45 H 3.531295 3.836658 6.740428 2.705848 2.048157 46 H 4.207415 4.672455 5.544585 2.582474 5.136191 47 H 3.481098 4.401202 6.593681 3.918617 5.940823 48 H 4.619259 3.528197 4.881578 3.307358 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480475 6.441967 0.000000 9 N 9.224570 11.339901 7.628576 0.000000 10 C 1.319566 1.359512 5.768356 10.033155 0.000000 11 C 2.201648 1.320678 5.661096 11.375069 2.088874 12 C 2.435536 3.602604 3.348210 10.005500 3.474997 13 C 3.281327 4.363598 2.969776 10.016379 4.256148 14 C 4.615370 5.856768 2.477442 10.048890 5.712129 15 C 5.708739 6.853085 3.164447 10.350790 6.722560 16 C 4.747940 6.427264 1.301709 8.885662 6.007068 17 C 6.097782 8.073989 2.308075 7.753214 7.414877 18 C 5.302774 7.402026 1.381215 6.860040 6.610629 19 C 8.298200 10.465015 6.488033 1.157928 9.188599 20 C 5.691618 7.916928 2.466481 5.385886 6.925929 21 C 6.609057 8.853581 3.731779 4.830894 7.807816 22 C 7.330638 9.584879 4.877065 3.508256 8.428314 23 C 7.241331 9.463728 5.082466 2.596092 8.246609 24 C 6.413851 8.592502 4.250737 3.508549 7.414184 25 C 5.583070 7.776583 2.869320 4.832098 6.709201 26 C 3.968014 4.256251 4.434176 11.372020 4.565704 27 C 4.310778 4.309654 5.216603 11.584942 4.639542 28 C 5.374687 4.839098 6.565068 12.913634 5.453157 29 C 6.067114 5.297848 7.223617 13.977399 6.132097 30 C 5.829032 5.250581 6.683870 13.809298 6.075712 31 C 4.846774 4.747575 5.348165 12.568921 5.340422 32 H 2.099629 2.152039 6.401109 9.770185 1.080738 33 H 3.229956 2.150800 6.133853 12.303188 3.150020 34 H 3.214926 4.976163 1.978424 8.181295 4.337812 35 H 5.108557 6.101355 3.321218 10.943632 6.142853 36 H 6.974127 8.972899 3.350902 7.706309 8.280240 37 H 6.979360 9.173218 4.068965 5.637106 8.202745 38 H 8.164850 10.402372 5.836391 3.487609 9.234823 39 H 6.665442 8.738888 4.893291 3.488196 7.544984 40 H 5.159978 7.246398 2.520736 5.647889 6.256585 41 H 4.110379 4.391750 4.985095 10.808748 4.448982 42 H 7.003616 6.004549 8.298709 14.987681 6.939923 43 H 6.625814 5.928422 7.431465 14.701738 6.849037 44 H 3.264253 3.971080 4.035030 10.905909 4.128826 45 H 2.521543 4.196621 2.733663 9.136820 3.756206 46 H 5.583366 6.871573 2.968397 9.613041 6.584725 47 H 6.623827 7.853606 3.464563 10.531402 7.699821 48 H 6.029618 6.830796 4.169446 11.308831 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754989 2.547374 1.559964 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956856 2.518792 1.506664 2.483360 17 C 7.216278 4.762552 4.810615 3.914174 4.677924 18 C 6.680957 4.355702 4.268601 3.669742 4.344292 19 C 10.414856 8.933289 8.936886 8.922526 9.254891 20 C 7.408298 5.334111 5.287144 4.936553 5.475463 21 C 8.397396 6.367034 6.524170 6.143346 6.765249 22 C 9.284334 7.446922 7.594035 7.342820 7.879589 23 C 9.285527 7.636706 7.628370 7.536950 7.918384 24 C 8.402896 6.804524 6.607814 6.599983 6.859434 25 C 7.418424 5.607389 5.350832 5.237073 5.548787 26 C 3.205123 2.506571 1.523981 2.531171 3.006486 27 C 3.592953 3.568787 2.536968 3.623756 3.675409 28 C 4.221250 4.698804 3.806976 4.768884 4.683795 29 C 4.521300 5.054432 4.348115 5.121327 5.137415 30 C 4.214084 4.367921 3.843129 4.414491 4.679862 31 C 3.558426 3.090518 2.553829 3.112258 3.643514 32 H 3.132476 4.460902 5.181551 6.618767 7.568360 33 H 1.081515 2.856847 3.537786 4.810476 5.840043 34 H 4.349065 2.645336 1.931025 2.509583 3.071819 35 H 4.876848 2.762383 2.165312 1.092980 2.159899 36 H 8.138765 5.719111 5.868570 4.950109 5.679102 37 H 8.632727 6.514236 6.807164 6.304172 7.042531 38 H 10.123211 8.306602 8.554125 8.274252 8.860671 39 H 8.657876 7.269042 6.957003 7.080243 7.202109 40 H 6.865129 5.126967 4.638942 4.612761 4.771631 41 H 3.906438 3.820735 2.739676 3.875073 3.819049 42 H 5.344941 6.099453 5.431050 6.173115 6.106494 43 H 4.867163 5.044433 4.688196 5.085136 5.397055 44 H 2.736016 1.091207 2.188964 2.810532 4.234356 45 H 3.312020 1.091441 2.178587 2.765483 4.189008 46 H 6.001454 4.198232 2.769887 2.164881 1.091995 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788089 4.239787 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758792 10.319576 6.777486 27 C 4.886738 7.252575 6.585417 10.596399 7.417767 28 C 6.136788 8.537789 7.935465 11.943680 8.799123 29 C 6.574813 8.974335 8.560615 12.967927 9.573784 30 C 5.854496 8.179350 7.946961 12.750296 9.092484 31 C 4.506594 6.813984 6.585666 11.490537 7.752108 32 H 6.802848 8.040649 7.145087 9.018917 7.253737 33 H 5.688105 7.593640 7.199291 11.311542 8.078156 34 H 2.489309 4.244966 3.229122 7.127223 3.829823 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734897 2.724664 4.588569 2.160819 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597581 2.150696 41 H 4.924932 7.180517 6.337264 9.863894 6.984233 42 H 7.639950 10.041078 9.638727 13.993010 10.647197 43 H 6.488300 8.720037 8.631037 13.624676 9.850634 44 H 3.342952 5.069686 4.941448 9.816863 6.063088 45 H 2.571670 3.923337 3.505832 8.053083 4.429519 46 H 2.756884 4.791190 4.174093 8.553864 5.068588 47 H 2.695081 4.494745 4.395844 9.426905 5.581215 48 H 3.437677 5.711752 5.399164 10.229286 6.520980 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038235 9.086631 9.048510 7.955380 6.740424 27 C 8.739093 9.657154 9.422640 8.215981 7.123608 28 C 10.121002 11.043041 10.790864 9.565861 8.493963 29 C 10.854801 11.875916 11.752472 10.585770 9.433738 30 C 10.305451 11.423954 11.461804 10.391252 9.153578 31 C 8.942494 10.082147 10.175666 9.154072 7.887099 32 H 8.053744 8.509277 8.218781 7.431200 6.914275 33 H 9.089955 10.064596 10.129392 9.234891 8.168278 34 H 5.155053 6.041609 5.872904 4.756731 3.573818 35 H 6.798203 8.069747 8.394606 7.545758 6.169693 36 H 2.924853 4.245393 5.261184 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326803 9.130198 8.762013 7.500279 6.509161 42 H 11.934101 12.945617 12.796053 11.609980 10.478174 43 H 11.013429 12.183986 12.307539 11.286117 10.016424 44 H 7.009665 8.170445 8.489844 7.732978 6.498120 45 H 5.364818 6.456157 6.741690 6.029253 4.846760 46 H 6.425386 7.411051 7.280338 6.125260 4.893866 47 H 6.780579 7.934236 8.075916 7.110737 5.798484 48 H 7.825673 8.926513 8.915916 7.805341 6.523516 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533405 5.463437 6.245006 7.015332 7.070316 33 H 3.044883 3.539230 3.907257 3.884211 3.429554 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065982 36 H 7.287372 8.326563 9.605332 10.008499 9.167041 37 H 8.326572 9.166225 10.530192 11.147902 10.474834 38 H 10.060559 10.676093 12.062214 12.863695 12.365121 39 H 8.191997 8.270369 9.572118 10.686454 10.632218 40 H 5.930951 6.198330 7.549153 8.540866 8.353785 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990515 4.917608 4.969252 4.035045 45 H 3.457249 4.471186 5.688342 6.113788 5.417554 46 H 3.347466 3.694232 4.800338 5.516638 5.290006 47 H 4.007620 4.731013 5.656735 5.990204 5.435518 48 H 2.667860 3.178200 3.938755 4.281081 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376316 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966570 4.925393 0.000000 35 H 2.796664 7.125227 4.720288 3.515151 0.000000 36 H 7.805768 8.861814 8.518067 5.285653 5.201920 37 H 9.093311 8.518687 9.254994 5.684073 6.805459 38 H 11.009706 9.277801 10.904872 7.065645 8.938844 39 H 9.467701 7.466608 9.520838 5.037316 8.088517 40 H 7.143595 6.520195 7.581395 2.783082 5.628325 41 H 3.371842 5.124878 4.128249 3.185749 4.516330 42 H 3.388286 7.773727 4.646225 6.937074 6.028483 43 H 2.134549 7.863575 3.942383 6.556770 4.534118 44 H 2.799706 5.165080 2.694308 3.631151 2.580016 45 H 4.099138 4.604478 3.798624 2.526103 3.094590 46 H 4.288502 7.319820 6.177244 2.624038 3.062932 47 H 4.442078 8.545882 6.759355 3.893945 2.514804 48 H 3.111723 7.776595 5.647141 3.725479 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753687 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866612 10.172119 7.449944 5.536361 42 H 11.070710 12.230987 13.937738 11.671658 9.565976 43 H 9.655838 11.097106 13.091936 11.581338 9.260935 44 H 5.955712 7.009121 8.973042 8.261399 6.070441 45 H 4.829063 5.474623 7.277597 6.601021 4.538326 46 H 5.804387 6.861019 8.438266 6.353393 4.009242 47 H 5.388517 6.968880 8.867525 7.527501 5.133017 48 H 6.710708 8.105459 9.918221 8.070849 5.680684 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484836 5.966564 4.506735 0.000000 45 H 4.552395 7.169209 6.066718 1.778070 0.000000 46 H 3.522717 6.479648 6.126801 4.755431 4.377637 47 H 4.895991 6.910688 6.020168 4.915373 4.848563 48 H 3.518283 5.183630 4.622052 4.442282 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920824408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000021 0.000010 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3481. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2008 57. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1289. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000073 -0.000002966 -0.000001297 2 9 -0.000000953 -0.000001288 -0.000000200 3 9 0.000001019 0.000002900 0.000000908 4 8 0.000000433 0.000000937 0.000000232 5 7 -0.000002159 0.000000723 0.000000948 6 7 -0.000002005 0.000001389 0.000001084 7 7 -0.000002827 0.000001931 0.000001612 8 7 0.000000481 -0.000000868 -0.000000534 9 7 0.000001243 0.000001283 0.000000101 10 6 -0.000002643 0.000002450 0.000001732 11 6 -0.000002567 0.000001236 0.000001329 12 6 -0.000001198 -0.000000321 0.000000162 13 6 -0.000000209 -0.000000048 0.000000024 14 6 0.000000678 -0.000000963 -0.000000573 15 6 0.000001804 -0.000000909 -0.000000908 16 6 0.000000402 -0.000001579 -0.000000716 17 6 0.000000184 -0.000002682 -0.000001125 18 6 0.000000490 -0.000001516 -0.000000766 19 6 0.000001158 0.000000761 0.000000033 20 6 0.000000620 -0.000000918 -0.000000467 21 6 0.000000231 -0.000001523 -0.000000733 22 6 0.000000498 -0.000000927 -0.000000562 23 6 0.000000926 0.000000218 -0.000000169 24 6 0.000001305 0.000000752 0.000000002 25 6 0.000001218 0.000000192 -0.000000220 26 6 -0.000000022 0.000000330 0.000000117 27 6 0.000000506 0.000001465 0.000000475 28 6 0.000000508 0.000001848 0.000000624 29 6 0.000000150 0.000001166 0.000000420 30 6 -0.000000452 0.000000085 0.000000202 31 6 -0.000000525 -0.000000302 0.000000031 32 1 -0.000002812 0.000002924 0.000001991 33 1 -0.000002576 0.000000852 0.000001058 34 1 0.000000496 0.000000540 0.000000113 35 1 0.000000136 -0.000001708 -0.000000769 36 1 0.000000050 -0.000003290 -0.000001354 37 1 -0.000000301 -0.000002253 -0.000000871 38 1 0.000000062 -0.000001304 -0.000000555 39 1 0.000001830 0.000001597 0.000000167 40 1 0.000001516 0.000000587 -0.000000210 41 1 0.000000857 0.000002041 0.000000590 42 1 0.000000132 0.000001508 0.000000590 43 1 -0.000000818 -0.000000451 0.000000053 44 1 -0.000001929 -0.000000866 0.000000081 45 1 -0.000001484 -0.000000580 0.000000197 46 1 0.000002253 -0.000000184 -0.000000712 47 1 0.000002267 -0.000001656 -0.000001323 48 1 0.000001954 -0.000000613 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000044 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 81 DE= 3.64D-12 DEPred=-1.91D-11 R=-1.91D-01 Trust test=-1.91D-01 RLast= 6.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00135 0.00200 0.00279 0.00486 0.00604 Eigenvalues --- 0.00720 0.00893 0.01062 0.01502 0.01558 Eigenvalues --- 0.01660 0.01769 0.01855 0.01991 0.02103 Eigenvalues --- 0.02140 0.02142 0.02152 0.02175 0.02197 Eigenvalues --- 0.02207 0.02211 0.02221 0.02234 0.02249 Eigenvalues --- 0.02259 0.02270 0.02271 0.02316 0.02378 Eigenvalues --- 0.02450 0.02496 0.03272 0.04180 0.04511 Eigenvalues --- 0.04946 0.05095 0.05303 0.05513 0.05568 Eigenvalues --- 0.05667 0.05966 0.06721 0.06915 0.07848 Eigenvalues --- 0.08381 0.08462 0.08735 0.09603 0.12718 Eigenvalues --- 0.14357 0.15388 0.15867 0.15923 0.15947 Eigenvalues --- 0.15989 0.15993 0.16000 0.16005 0.16009 Eigenvalues --- 0.16027 0.16030 0.16259 0.17565 0.18087 Eigenvalues --- 0.18581 0.19771 0.21462 0.21958 0.22124 Eigenvalues --- 0.22361 0.22941 0.23038 0.23530 0.23828 Eigenvalues --- 0.24403 0.24592 0.24814 0.24964 0.25028 Eigenvalues --- 0.25202 0.25267 0.25672 0.25986 0.28088 Eigenvalues --- 0.29425 0.30051 0.30517 0.30652 0.31104 Eigenvalues --- 0.33335 0.34031 0.34412 0.34549 0.34581 Eigenvalues --- 0.34672 0.34732 0.34939 0.35353 0.35485 Eigenvalues --- 0.35497 0.35517 0.35554 0.35592 0.35624 Eigenvalues --- 0.35819 0.35963 0.36134 0.36845 0.38020 Eigenvalues --- 0.38919 0.39156 0.39851 0.42034 0.42522 Eigenvalues --- 0.42801 0.43735 0.45406 0.45816 0.45887 Eigenvalues --- 0.46709 0.46933 0.47252 0.47590 0.48000 Eigenvalues --- 0.48073 0.49544 0.50479 0.51658 0.52421 Eigenvalues --- 0.53474 0.53533 0.54289 0.56013 0.60256 Eigenvalues --- 0.64904 0.68192 1.30262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-3.42070925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.34627112D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 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 0.000089 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.521267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947537 6.664974 2 9 0 -2.011435 10.803161 2.889713 3 9 0 2.350523 9.529335 -0.057319 4 8 0 1.107023 8.410685 4.442314 5 7 0 1.134136 11.170773 5.057473 6 7 0 2.182759 10.901522 5.860792 7 7 0 2.701591 12.555787 4.412618 8 7 0 -0.483076 7.355948 6.490680 9 7 0 3.712700 4.224894 12.039296 10 6 0 3.095457 11.756196 5.439164 11 6 0 1.462063 12.153111 4.199053 12 6 0 -0.086757 10.392971 5.137943 13 6 0 -0.044987 9.172824 4.182739 14 6 0 -1.330251 8.307986 4.366147 15 6 0 -1.303600 7.079405 3.446991 16 6 0 -1.463265 7.860869 5.798777 17 6 0 -2.194696 7.255980 8.035858 18 6 0 -0.876004 7.013150 7.769685 19 6 0 2.938082 4.698201 11.320446 20 6 0 0.107470 6.424420 8.696817 21 6 0 -0.142991 6.371977 10.074298 22 6 0 0.779605 5.803761 10.938390 23 6 0 1.975764 5.285697 10.427637 24 6 0 2.242395 5.340182 9.055297 25 6 0 1.310164 5.907488 8.199261 26 6 0 0.061125 9.664452 2.744142 27 6 0 1.175342 9.353116 1.965871 28 6 0 1.265914 9.842405 0.671861 29 6 0 0.286740 10.640930 0.103435 30 6 0 -0.829754 10.957568 0.870872 31 6 0 -0.920160 10.467490 2.162850 32 1 0 4.075912 11.809002 5.890734 33 1 0 0.774330 12.537257 3.458020 34 1 0 0.973662 7.975165 5.303821 35 1 0 -2.195495 8.928288 4.118793 36 1 0 -2.751208 7.051492 8.938419 37 1 0 -1.057080 6.792530 10.479358 38 1 0 0.584401 5.766294 12.004024 39 1 0 3.171378 4.937417 8.667829 40 1 0 1.505798 5.947177 7.133995 41 1 0 1.965635 8.736291 2.373688 42 1 0 0.400117 11.002532 -0.911411 43 1 0 -1.629012 11.578384 0.483642 44 1 0 -0.935046 11.038172 4.903730 45 1 0 -0.171279 10.052959 6.171622 46 1 0 -0.415685 6.478948 3.655584 47 1 0 -2.191479 6.465242 3.611222 48 1 0 -1.283138 7.386038 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226026 4.800454 0.000000 5 N 5.455294 3.837830 5.507723 2.827940 0.000000 6 N 5.987660 5.140841 6.077424 3.061627 1.348120 7 N 7.641807 5.253909 5.409528 4.441329 2.188839 8 N 2.555507 5.214031 7.458498 2.799409 4.384331 9 N 9.343823 12.639390 13.278580 9.056740 10.180377 10 C 7.260440 5.786910 5.977053 4.017465 2.082112 11 C 6.584013 3.949927 5.078411 3.767092 1.345142 12 C 4.072471 2.987839 5.803185 2.416293 1.449839 13 C 4.022176 2.863012 4.882997 1.405475 2.479374 14 C 2.842632 2.978215 5.882757 2.440626 3.840141 15 C 3.723283 3.831181 5.624496 2.928153 5.027475 16 C 1.734116 4.173754 7.184888 2.957816 4.272177 17 C 1.716956 6.252910 9.556499 5.014803 5.939487 18 C 2.539531 6.282317 8.831967 4.117875 5.355613 19 C 8.188708 11.525863 12.374919 8.027703 9.185491 20 C 3.984514 7.575327 9.555453 4.800537 6.068504 21 C 4.696659 8.645504 10.901201 6.118669 7.058898 22 C 6.071681 9.877505 11.715515 7.007301 7.969674 23 C 6.755360 10.156794 11.317385 6.807669 8.011313 24 C 6.293535 9.271119 10.029978 5.656560 7.155881 25 C 4.977568 7.949335 9.075860 4.519061 6.132210 26 C 5.240834 2.369252 3.620467 2.355764 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586583 28 C 7.575754 4.072216 1.343909 4.036259 4.584269 29 C 7.801877 3.615422 2.349614 4.946992 5.053841 30 C 6.868977 2.344341 3.607707 4.795093 4.629249 31 C 5.549114 1.353472 4.062838 3.679113 3.618505 32 H 8.065811 6.861023 6.599483 4.739280 3.123412 33 H 6.731871 3.330248 4.887697 4.255363 2.134242 34 H 4.165476 4.768258 5.749175 0.974504 3.209105 35 H 2.834440 2.249369 6.202213 3.358453 4.122658 36 H 2.452820 7.156056 10.634410 6.078513 6.864848 37 H 4.417724 8.637052 11.407166 6.614203 7.305292 38 H 6.771091 10.732151 12.757572 8.027789 8.818457 39 H 7.120634 9.729086 9.893822 5.846377 7.485970 40 H 4.918537 7.346117 8.078392 3.670564 5.633475 41 H 6.582491 4.511687 2.585894 2.263282 3.717633 42 H 8.834335 4.505982 2.589182 5.989971 6.016199 43 H 7.291884 2.556638 4.508652 5.761188 5.359204 44 H 4.094728 2.295672 6.138694 3.359560 2.079119 45 H 3.531313 3.836652 6.740428 2.705851 2.048157 46 H 4.207403 4.672450 5.544584 2.582478 5.136192 47 H 3.481080 4.401196 6.593682 3.918620 5.940823 48 H 4.619249 3.528190 4.881580 3.307362 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480462 6.441955 0.000000 9 N 9.224532 11.339856 7.628576 0.000000 10 C 1.319566 1.359512 5.768343 10.033107 0.000000 11 C 2.201648 1.320678 5.661086 11.375034 2.088874 12 C 2.435536 3.602604 3.348205 10.005484 3.474997 13 C 3.281328 4.363597 2.969773 10.016372 4.256150 14 C 4.615369 5.856767 2.477443 10.048891 5.712128 15 C 5.708741 6.853084 3.164456 10.350807 6.722562 16 C 4.747938 6.427264 1.301709 8.885663 6.007067 17 C 6.097787 8.073999 2.308075 7.753214 7.414883 18 C 5.302767 7.402020 1.381215 6.860040 6.610621 19 C 8.298165 10.464974 6.488034 1.157928 9.188555 20 C 5.691600 7.916911 2.466481 5.385886 6.925908 21 C 6.609049 8.853574 3.731779 4.830894 7.807806 22 C 7.330622 9.584862 4.877066 3.508256 8.428294 23 C 7.241299 9.463693 5.082466 2.596092 8.246571 24 C 6.413807 8.592455 4.250737 3.508548 7.414133 25 C 5.583032 7.776543 2.869320 4.832098 6.709158 26 C 3.968020 4.256253 4.434174 11.372013 4.565710 27 C 4.310784 4.309653 5.216601 11.584935 4.639548 28 C 5.374695 4.839099 6.565066 12.913627 5.453165 29 C 6.067121 5.297853 7.223616 13.977392 6.132106 30 C 5.829038 5.250588 6.683869 13.809290 6.075721 31 C 4.846779 4.747581 5.348163 12.568913 5.340429 32 H 2.099629 2.152039 6.401094 9.770129 1.080738 33 H 3.229956 2.150799 6.133846 12.303158 3.150019 34 H 3.214919 4.976151 1.978421 8.181289 4.337803 35 H 5.108554 6.101355 3.321217 10.943631 6.142851 36 H 6.974135 8.972913 3.350902 7.706310 8.280249 37 H 6.979365 9.173227 4.068965 5.637106 8.202750 38 H 8.164840 10.402363 5.836392 3.487609 9.234810 39 H 6.665386 8.738826 4.893291 3.488196 7.544918 40 H 5.159928 7.246347 2.520736 5.647889 6.256530 41 H 4.110385 4.391744 4.985094 10.808743 4.448986 42 H 7.003623 6.004554 8.298708 14.987674 6.939933 43 H 6.625820 5.928431 7.431463 14.701729 6.849046 44 H 3.264253 3.971080 4.035030 10.905897 4.128826 45 H 2.521542 4.196621 2.733658 9.136807 3.756206 46 H 5.583370 6.871571 2.968407 9.613062 6.584727 47 H 6.623829 7.853605 3.464574 10.531425 7.699822 48 H 6.029621 6.830795 4.169453 11.308848 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518793 1.506664 2.483360 17 C 7.216291 4.762565 4.810620 3.914175 4.677919 18 C 6.680955 4.355705 4.268602 3.669743 4.344296 19 C 10.414824 8.933275 8.936879 8.922527 9.254907 20 C 7.408286 5.334107 5.287141 4.936554 5.475472 21 C 8.397394 6.367037 6.524172 6.143347 6.765255 22 C 9.284323 7.446920 7.594034 7.342821 7.879598 23 C 9.285501 7.636694 7.628364 7.536951 7.918399 24 C 8.402858 6.804505 6.607805 6.599984 6.859452 25 C 7.418393 5.607372 5.350822 5.237074 5.548804 26 C 3.205123 2.506570 1.523981 2.531171 3.006483 27 C 3.592949 3.568786 2.536969 3.623757 3.675409 28 C 4.221246 4.698802 3.806976 4.768885 4.683793 29 C 4.521301 5.054430 4.348114 5.121327 5.137412 30 C 4.214088 4.367919 3.843128 4.414490 4.679858 31 C 3.558430 3.090517 2.553828 3.112257 3.643509 32 H 3.132475 4.460902 5.181553 6.618766 7.568363 33 H 1.081515 2.856847 3.537783 4.810477 5.840040 34 H 4.349055 2.645334 1.931025 2.509585 3.071828 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138782 5.719126 5.868576 4.950109 5.679096 37 H 8.632737 6.514248 6.807169 6.304173 7.042532 38 H 10.123206 8.306603 8.554126 8.274253 8.860679 39 H 8.657826 7.269017 6.956989 7.080245 7.202131 40 H 6.865087 5.126943 4.638927 4.612763 4.771652 41 H 3.906431 3.820735 2.739676 3.875074 3.819051 42 H 5.344941 6.099450 5.431050 6.173116 6.106492 43 H 4.867169 5.044430 4.688195 5.085136 5.397050 44 H 2.736017 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001452 4.198233 2.769887 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239785 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319570 6.777484 27 C 4.886739 7.252577 6.585416 10.596394 7.417765 28 C 6.136789 8.537791 7.935465 11.943674 8.799121 29 C 6.574814 8.974338 8.560616 12.967921 9.573782 30 C 5.854497 8.179355 7.946961 12.750289 9.092482 31 C 4.506595 6.813989 6.585666 11.490530 7.752106 32 H 6.802845 8.040652 7.145076 9.018865 7.253713 33 H 5.688109 7.593656 7.199293 11.311515 8.078148 34 H 2.489309 4.244967 3.229121 7.127217 3.829820 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734895 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180519 6.337264 9.863889 6.984231 42 H 7.639951 10.041081 9.638727 13.993004 10.647196 43 H 6.488301 8.720043 8.631037 13.624669 9.850632 44 H 3.342960 5.069706 4.941456 9.816853 6.063089 45 H 2.571673 3.923351 3.505835 8.053071 4.429515 46 H 2.756883 4.791186 4.174098 8.553884 5.068599 47 H 2.695081 4.494738 4.395849 9.426927 5.581228 48 H 3.437677 5.711748 5.399167 10.229301 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086630 9.048505 7.955371 6.740415 27 C 8.739095 9.657154 9.422635 8.215972 7.123600 28 C 10.121004 11.043041 10.790859 9.565852 8.493956 29 C 10.854803 11.875915 11.752467 10.585762 9.433730 30 C 10.305452 11.423952 11.461798 10.391244 9.153570 31 C 8.942495 10.082146 10.175660 9.154063 7.887091 32 H 8.053731 8.509253 8.218736 7.431142 6.914226 33 H 9.089956 10.064588 10.129370 9.234859 8.168251 34 H 5.155054 6.041608 5.872899 4.756721 3.573807 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326805 9.130198 8.762009 7.500270 6.509153 42 H 11.934102 12.945617 12.796049 11.609972 10.478167 43 H 11.013429 12.183984 12.307533 11.286108 10.016416 44 H 7.009672 8.170447 8.489837 7.732964 6.498108 45 H 5.364822 6.456156 6.741680 6.029235 4.846744 46 H 6.425395 7.411064 7.280356 6.125283 4.893886 47 H 6.780586 7.934247 8.075937 7.110763 5.798507 48 H 7.825678 8.926522 8.915930 7.805358 6.523531 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463445 6.245016 7.015344 7.070326 33 H 3.044880 3.539220 3.907245 3.884204 3.429554 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287376 8.326566 9.605335 10.008504 9.167046 37 H 8.326578 9.166230 10.530197 11.147907 10.474838 38 H 10.060560 10.676095 12.062216 12.863697 12.365122 39 H 8.191983 8.270356 9.572105 10.686442 10.632206 40 H 5.930938 6.198317 7.549141 8.540855 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969245 4.035038 45 H 3.457249 4.471187 5.688342 6.113787 5.417551 46 H 3.347463 3.694230 4.800336 5.516634 5.290001 47 H 4.007618 4.731012 5.656734 5.990201 5.435513 48 H 2.667857 3.178200 3.938754 4.281077 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966561 4.925383 0.000000 35 H 2.796664 7.125225 4.720290 3.515151 0.000000 36 H 7.805774 8.861820 8.518088 5.285654 5.201921 37 H 9.093315 8.518690 9.255007 5.684077 6.805457 38 H 11.009707 9.277784 10.904871 7.065646 8.938842 39 H 9.467688 7.466533 9.520794 5.037302 8.088517 40 H 7.143583 6.520136 7.581359 2.783064 5.628325 41 H 3.371842 5.124884 4.128236 3.185750 4.516332 42 H 3.388286 7.773740 4.646218 6.937074 6.028485 43 H 2.134549 7.863586 3.942387 6.556769 4.534119 44 H 2.799700 5.165080 2.694309 3.631150 2.580014 45 H 4.099135 4.604478 3.798625 2.526103 3.094583 46 H 4.288497 7.319824 6.177239 2.624050 3.062932 47 H 4.442073 8.545884 6.759354 3.893953 2.514804 48 H 3.111716 7.776599 5.647135 3.725487 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257292 8.866618 10.172122 7.449931 5.536347 42 H 11.070714 12.230992 13.937740 11.671646 9.565965 43 H 9.655845 11.097111 13.091936 11.581325 9.260925 44 H 5.955735 7.009137 8.973048 8.261378 6.070423 45 H 4.829079 5.474636 7.277600 6.600998 4.538303 46 H 5.804380 6.861022 8.438276 6.353420 4.009268 47 H 5.388507 6.968879 8.867534 7.527533 5.133048 48 H 6.710703 8.105460 9.918228 8.070870 5.680703 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966556 4.506728 0.000000 45 H 4.552398 7.169207 6.066714 1.778070 0.000000 46 H 3.522718 6.479643 6.126796 4.755432 4.377641 47 H 4.895994 6.910686 6.020162 4.915373 4.848563 48 H 3.518286 5.183627 4.622044 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923536744 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000014 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 955. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 955. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 3025 2460. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 -0.000002917 -0.000001181 2 9 -0.000001066 -0.000001302 -0.000000283 3 9 0.000000957 0.000002904 0.000000973 4 8 0.000000445 0.000000935 0.000000205 5 7 -0.000002173 0.000000721 0.000000858 6 7 -0.000001961 0.000001443 0.000001342 7 7 -0.000003104 0.000002248 0.000001805 8 7 0.000000744 -0.000000959 -0.000000604 9 7 0.000001326 0.000001193 0.000000199 10 6 -0.000002564 0.000002126 0.000001497 11 6 -0.000002347 0.000001256 0.000001045 12 6 -0.000001338 -0.000000198 0.000000247 13 6 -0.000000052 -0.000000217 0.000000173 14 6 0.000000530 -0.000001098 -0.000000596 15 6 0.000001782 -0.000000927 -0.000000908 16 6 0.000000266 -0.000001463 -0.000000790 17 6 0.000000170 -0.000002573 -0.000001138 18 6 0.000000362 -0.000001511 -0.000000680 19 6 0.000001015 0.000000862 -0.000000129 20 6 0.000000579 -0.000000904 -0.000000565 21 6 0.000000206 -0.000001388 -0.000000569 22 6 0.000000322 -0.000000858 -0.000000455 23 6 0.000001047 0.000000144 -0.000000112 24 6 0.000001359 0.000000727 -0.000000157 25 6 0.000001312 0.000000087 -0.000000289 26 6 0.000000040 0.000000423 0.000000181 27 6 0.000000511 0.000001463 0.000000487 28 6 0.000000621 0.000001867 0.000000437 29 6 0.000000017 0.000001174 0.000000564 30 6 -0.000000427 0.000000087 0.000000135 31 6 -0.000000465 -0.000000202 -0.000000134 32 1 -0.000002816 0.000002919 0.000002022 33 1 -0.000002585 0.000000820 0.000001110 34 1 0.000000472 0.000000545 0.000000063 35 1 0.000000132 -0.000001780 -0.000000739 36 1 0.000000032 -0.000003294 -0.000001373 37 1 -0.000000255 -0.000002256 -0.000000852 38 1 0.000000035 -0.000001264 -0.000000544 39 1 0.000001830 0.000001545 0.000000119 40 1 0.000001529 0.000000555 -0.000000199 41 1 0.000000867 0.000002014 0.000000629 42 1 0.000000132 0.000001494 0.000000589 43 1 -0.000000813 -0.000000476 0.000000051 44 1 -0.000001847 -0.000000930 0.000000205 45 1 -0.000001508 -0.000000604 0.000000183 46 1 0.000002292 -0.000000199 -0.000000709 47 1 0.000002327 -0.000001608 -0.000001309 48 1 0.000001945 -0.000000624 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000062 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 82 DE= -1.36D-11 DEPred=-7.52D-12 R= 1.81D+00 Trust test= 1.81D+00 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00131 0.00184 0.00261 0.00321 0.00490 Eigenvalues --- 0.00724 0.00859 0.00974 0.01407 0.01528 Eigenvalues --- 0.01654 0.01754 0.01848 0.01991 0.02103 Eigenvalues --- 0.02139 0.02143 0.02154 0.02176 0.02197 Eigenvalues --- 0.02208 0.02211 0.02221 0.02235 0.02244 Eigenvalues --- 0.02262 0.02270 0.02273 0.02295 0.02363 Eigenvalues --- 0.02451 0.02494 0.03246 0.04164 0.04519 Eigenvalues --- 0.04928 0.05075 0.05153 0.05478 0.05570 Eigenvalues --- 0.05662 0.05936 0.06743 0.06886 0.07814 Eigenvalues --- 0.08286 0.08527 0.08700 0.09464 0.12677 Eigenvalues --- 0.14326 0.15415 0.15788 0.15926 0.15941 Eigenvalues --- 0.15987 0.15991 0.15997 0.16004 0.16007 Eigenvalues --- 0.16022 0.16028 0.16259 0.17491 0.18090 Eigenvalues --- 0.18359 0.19755 0.21527 0.21878 0.22115 Eigenvalues --- 0.22250 0.22948 0.23070 0.23535 0.23803 Eigenvalues --- 0.24424 0.24597 0.24836 0.24936 0.25055 Eigenvalues --- 0.25197 0.25377 0.25696 0.26006 0.28113 Eigenvalues --- 0.29439 0.29807 0.30379 0.30690 0.31063 Eigenvalues --- 0.33367 0.33953 0.34498 0.34552 0.34654 Eigenvalues --- 0.34721 0.34746 0.34950 0.35354 0.35484 Eigenvalues --- 0.35497 0.35519 0.35552 0.35593 0.35615 Eigenvalues --- 0.35817 0.35974 0.36146 0.36885 0.38089 Eigenvalues --- 0.38796 0.39074 0.39682 0.42040 0.42510 Eigenvalues --- 0.42801 0.43854 0.45381 0.45825 0.45894 Eigenvalues --- 0.46654 0.46914 0.47256 0.47526 0.47792 Eigenvalues --- 0.48079 0.49375 0.50447 0.51282 0.52131 Eigenvalues --- 0.53413 0.53523 0.54264 0.56102 0.60249 Eigenvalues --- 0.64983 0.68393 1.30175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-8.07505974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38872 0.61128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 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-0.00019 D98 -3.13388 0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11093 -0.00000 -0.00000 0.00000 0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.218305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947552 6.664978 2 9 0 -2.011435 10.803157 2.889712 3 9 0 2.350528 9.529339 -0.057316 4 8 0 1.107026 8.410686 4.442315 5 7 0 1.134131 11.170778 5.057472 6 7 0 2.182761 10.901526 5.860782 7 7 0 2.701576 12.555801 4.412614 8 7 0 -0.483077 7.355942 6.490678 9 7 0 3.712696 4.224884 12.039294 10 6 0 3.095453 11.756206 5.439153 11 6 0 1.462048 12.153122 4.199055 12 6 0 -0.086758 10.392969 5.137945 13 6 0 -0.044985 9.172822 4.182739 14 6 0 -1.330248 8.307983 4.366146 15 6 0 -1.303593 7.079400 3.446992 16 6 0 -1.463264 7.860868 5.798777 17 6 0 -2.194692 7.255994 8.035862 18 6 0 -0.876003 7.013152 7.769686 19 6 0 2.938078 4.698192 11.320445 20 6 0 0.107469 6.424418 8.696817 21 6 0 -0.142987 6.371983 10.074299 22 6 0 0.779608 5.803764 10.938391 23 6 0 1.975761 5.285690 10.427636 24 6 0 2.242388 5.340166 9.055295 25 6 0 1.310158 5.907474 8.199259 26 6 0 0.061128 9.664451 2.744143 27 6 0 1.175346 9.353117 1.965873 28 6 0 1.265919 9.842406 0.671863 29 6 0 0.286743 10.640930 0.103436 30 6 0 -0.829752 10.957566 0.870872 31 6 0 -0.920159 10.467487 2.162850 32 1 0 4.075910 11.809013 5.890716 33 1 0 0.774308 12.537271 3.458030 34 1 0 0.973663 7.975163 5.303820 35 1 0 -2.195492 8.928283 4.118789 36 1 0 -2.751204 7.051514 8.938426 37 1 0 -1.057072 6.792544 10.479361 38 1 0 0.584407 5.766304 12.004026 39 1 0 3.171366 4.937393 8.667825 40 1 0 1.505788 5.947158 7.133993 41 1 0 1.965639 8.736293 2.373690 42 1 0 0.400122 11.002533 -0.911409 43 1 0 -1.629010 11.578382 0.483642 44 1 0 -0.935051 11.038166 4.903735 45 1 0 -0.171276 10.052955 6.171623 46 1 0 -0.415678 6.478944 3.655588 47 1 0 -2.191472 6.465236 3.611223 48 1 0 -1.283128 7.386031 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828320 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660492 4.226026 4.800454 0.000000 5 N 5.455281 3.837826 5.507721 2.827943 0.000000 6 N 5.987653 5.140837 6.077412 3.061624 1.348120 7 N 7.641794 5.253900 5.409527 4.441335 2.188839 8 N 2.555507 5.214032 7.458499 2.799412 4.384338 9 N 9.343823 12.639391 13.278581 9.056740 10.180387 10 C 7.260431 5.786903 5.977041 4.017466 2.082112 11 C 6.583997 3.949919 5.078418 3.767100 1.345142 12 C 4.072458 2.987839 5.803185 2.416292 1.449838 13 C 4.022171 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882757 2.440626 3.840142 15 C 3.723291 3.831184 5.624498 2.928152 5.027476 16 C 1.734116 4.173753 7.184889 2.957817 4.272177 17 C 1.716956 6.252904 9.556498 5.014802 5.939479 18 C 2.539531 6.282315 8.831967 4.117875 5.355613 19 C 8.188708 11.525863 12.374919 8.027704 9.185501 20 C 3.984514 7.575327 9.555453 4.800537 6.068509 21 C 4.696659 8.645501 10.901199 6.118667 7.058897 22 C 6.071681 9.877503 11.715513 7.007299 7.969675 23 C 6.755360 10.156794 11.317386 6.807670 8.011321 24 C 6.293535 9.271121 10.029982 5.656564 7.155896 25 C 4.977568 7.949338 9.075863 4.519066 6.132224 26 C 5.240830 2.369252 3.620467 2.355764 2.961730 27 C 6.417434 3.621003 2.346359 2.650587 3.586582 28 C 7.575752 4.072216 1.343909 4.036259 4.584267 29 C 7.801874 3.615422 2.349614 4.946991 5.053837 30 C 6.868972 2.344341 3.607707 4.795093 4.629245 31 C 5.549108 1.353472 4.062838 3.679113 3.618502 32 H 8.065805 6.861015 6.599465 4.739278 3.123412 33 H 6.731851 3.330239 4.887717 4.255376 2.134242 34 H 4.165474 4.768258 5.749174 0.974504 3.209111 35 H 2.834440 2.249369 6.202211 3.358453 4.122657 36 H 2.452820 7.156048 10.634409 6.078511 6.864836 37 H 4.417724 8.637047 11.407162 6.614199 7.305285 38 H 6.771091 10.732147 12.757569 8.027786 8.818455 39 H 7.120634 9.729091 9.893828 5.846383 7.485991 40 H 4.918537 7.346122 8.078399 3.670574 5.633496 41 H 6.582490 4.511688 2.585895 2.263282 3.717634 42 H 8.834332 4.505982 2.589182 5.989970 6.016196 43 H 7.291878 2.556638 4.508652 5.761188 5.359199 44 H 4.094707 2.295674 6.138698 3.359560 2.079118 45 H 3.531300 3.836655 6.740427 2.705848 2.048157 46 H 4.207411 4.672454 5.544588 2.582478 5.136194 47 H 3.481093 4.401199 6.593683 3.918619 5.940824 48 H 4.619257 3.528195 4.881580 3.307360 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480472 6.441965 0.000000 9 N 9.224547 11.339876 7.628576 0.000000 10 C 1.319566 1.359512 5.768354 10.033129 0.000000 11 C 2.201648 1.320678 5.661094 11.375048 2.088874 12 C 2.435537 3.602604 3.348208 10.005486 3.474997 13 C 3.281325 4.363598 2.969775 10.016372 4.256148 14 C 4.615369 5.856768 2.477442 10.048890 5.712128 15 C 5.708739 6.853085 3.164451 10.350800 6.722561 16 C 4.747941 6.427265 1.301709 8.885663 6.007069 17 C 6.097784 8.073991 2.308075 7.753214 7.414880 18 C 5.302773 7.402024 1.381215 6.860040 6.610628 19 C 8.298179 10.464993 6.488033 1.157928 9.188576 20 C 5.691610 7.916921 2.466481 5.385886 6.925921 21 C 6.609054 8.853577 3.731779 4.830893 7.807813 22 C 7.330629 9.584869 4.877066 3.508256 8.428304 23 C 7.241314 9.463711 5.082466 2.596092 8.246591 24 C 6.413828 8.592481 4.250737 3.508548 7.414160 25 C 5.583052 7.776566 2.869320 4.832098 6.709182 26 C 3.968013 4.256251 4.434175 11.372013 4.565703 27 C 4.310775 4.309653 5.216602 11.584936 4.639539 28 C 5.374684 4.839096 6.565067 12.913628 5.453153 29 C 6.067110 5.297845 7.223616 13.977392 6.132092 30 C 5.829029 5.250578 6.683869 13.809290 6.075709 31 C 4.846772 4.747574 5.348163 12.568913 5.340420 32 H 2.099629 2.152039 6.401106 9.770156 1.080738 33 H 3.229956 2.150799 6.133852 12.303170 3.150019 34 H 3.214923 4.976161 1.978423 8.181289 4.337810 35 H 5.108555 6.101353 3.321217 10.943631 6.142850 36 H 6.974130 8.972902 3.350902 7.706310 8.280244 37 H 6.979364 9.173221 4.068965 5.637106 8.202750 38 H 8.164844 10.402365 5.836391 3.487609 9.234816 39 H 6.665412 8.738860 4.893291 3.488195 7.544952 40 H 5.159954 7.246377 2.520736 5.647889 6.256561 41 H 4.110376 4.391749 4.985095 10.808743 4.448979 42 H 7.003612 6.004545 8.298708 14.987674 6.939918 43 H 6.625811 5.928419 7.431464 14.701730 6.849033 44 H 3.264255 3.971079 4.035028 10.905896 4.128827 45 H 2.521544 4.196622 2.733660 9.136806 3.756207 46 H 5.583368 6.871576 2.968401 9.613052 6.584727 47 H 6.623828 7.853606 3.464569 10.531418 7.699822 48 H 6.029617 6.830795 4.169448 11.308840 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827265 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956857 2.518792 1.506664 2.483360 17 C 7.216280 4.762555 4.810616 3.914175 4.677924 18 C 6.680956 4.355701 4.268600 3.669742 4.344295 19 C 10.414837 8.933277 8.936880 8.922526 9.254900 20 C 7.408292 5.334107 5.287141 4.936553 5.475469 21 C 8.397392 6.367032 6.524169 6.143346 6.765253 22 C 9.284326 7.446916 7.594032 7.342820 7.879595 23 C 9.285513 7.636696 7.628365 7.536950 7.918393 24 C 8.402878 6.804511 6.607808 6.599983 6.859444 25 C 7.418411 5.607378 5.350826 5.237074 5.548796 26 C 3.205125 2.506571 1.523981 2.531171 3.006485 27 C 3.592956 3.568787 2.536968 3.623757 3.675410 28 C 4.221251 4.698802 3.806976 4.768885 4.683795 29 C 4.521300 5.054430 4.348114 5.121327 5.137415 30 C 4.214084 4.367919 3.843128 4.414490 4.679861 31 C 3.558427 3.090517 2.553828 3.112257 3.643512 32 H 3.132475 4.460902 5.181550 6.618766 7.568360 33 H 1.081515 2.856847 3.537790 4.810479 5.840047 34 H 4.349065 2.645335 1.931024 2.509584 3.071823 35 H 4.876846 2.762381 2.165311 1.092980 2.159899 36 H 8.138767 5.719113 5.868571 4.950109 5.679102 37 H 8.632728 6.514238 6.807164 6.304172 7.042533 38 H 10.123204 8.306597 8.554123 8.274252 8.860676 39 H 8.657853 7.269026 6.956994 7.080244 7.202121 40 H 6.865112 5.126954 4.638934 4.612762 4.771642 41 H 3.906441 3.820735 2.739676 3.875074 3.819051 42 H 5.344940 6.099451 5.431050 6.173116 6.106495 43 H 4.867162 5.044431 4.688196 5.085136 5.397053 44 H 2.736015 1.091208 2.188963 2.810531 4.234354 45 H 3.312019 1.091441 2.178587 2.765482 4.189008 46 H 6.001458 4.198233 2.769888 2.164881 1.091995 47 H 6.785705 4.710392 3.502151 2.169638 1.092015 48 H 5.788090 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236320 5.758792 10.319570 6.777484 27 C 4.886739 7.252575 6.585416 10.596394 7.417765 28 C 6.136789 8.537789 7.935465 11.943675 8.799122 29 C 6.574813 8.974335 8.560615 12.967922 9.573782 30 C 5.854496 8.179351 7.946960 12.750289 9.092482 31 C 4.506594 6.813985 6.585665 11.490531 7.752106 32 H 6.802848 8.040652 7.145085 9.018891 7.253729 33 H 5.688107 7.593642 7.199291 11.311526 8.078151 34 H 2.489309 4.244966 3.229121 7.127218 3.829821 35 H 2.120823 4.259109 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818109 2.734895 2.724664 4.588568 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597581 2.150696 41 H 4.924933 7.180518 6.337264 9.863889 6.984232 42 H 7.639951 10.041079 9.638727 13.993004 10.647196 43 H 6.488300 8.720038 8.631036 13.624669 9.850632 44 H 3.342953 5.069689 4.941447 9.816851 6.063085 45 H 2.571671 3.923339 3.505830 8.053070 4.429513 46 H 2.756883 4.791189 4.174095 8.553875 5.068594 47 H 2.695082 4.494746 4.395849 9.426921 5.581224 48 H 3.437678 5.711752 5.399166 10.229294 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038234 9.086628 9.048505 7.955374 6.740419 27 C 8.739093 9.657152 9.422636 8.215976 7.123604 28 C 10.121001 11.043040 10.790860 9.565856 8.493959 29 C 10.854800 11.875913 11.752467 10.585765 9.433733 30 C 10.305450 11.423950 11.461799 10.391247 9.153573 31 C 8.942493 10.082144 10.175660 9.154065 7.887094 32 H 8.053742 8.509267 8.218760 7.431173 6.914254 33 H 9.089952 10.064588 10.129379 9.234877 8.168267 34 H 5.155052 6.041606 5.872900 4.756725 3.573811 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326803 9.130196 8.762010 7.500274 6.509157 42 H 11.934100 12.945615 12.796049 11.609975 10.478170 43 H 11.013427 12.183982 12.307533 11.286111 10.016419 44 H 7.009663 8.170440 8.489835 7.732967 6.498111 45 H 5.364815 6.456150 6.741679 6.029239 4.846748 46 H 6.425391 7.411058 7.280348 6.125272 4.893877 47 H 6.780586 7.934245 8.075930 7.110754 5.798498 48 H 7.825676 8.926518 8.915924 7.805350 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533403 5.463432 6.245000 7.015327 7.070312 33 H 3.044890 3.539237 3.907263 3.884215 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022198 4.969737 5.021724 4.065981 36 H 7.287372 8.326564 9.605333 10.008500 9.167042 37 H 8.326573 9.166226 10.530193 11.147902 10.474834 38 H 10.060557 10.676092 12.062213 12.863693 12.365118 39 H 8.191989 8.270362 9.572111 10.686447 10.632211 40 H 5.930944 6.198324 7.549148 8.540860 8.353779 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917606 4.969250 4.035042 45 H 3.457249 4.471185 5.688341 6.113787 5.417552 46 H 3.347466 3.694233 4.800340 5.516639 5.290005 47 H 4.007619 4.731013 5.656736 5.990203 5.435516 48 H 2.667858 3.178200 3.938755 4.281080 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376313 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966567 4.925395 0.000000 35 H 2.796663 7.125224 4.720287 3.515151 0.000000 36 H 7.805769 8.861817 8.518069 5.285652 5.201921 37 H 9.093311 8.518692 9.254994 5.684074 6.805458 38 H 11.009703 9.277794 10.904865 7.065644 8.938843 39 H 9.467693 7.466572 9.520819 5.037308 8.088517 40 H 7.143589 6.520169 7.581382 2.783072 5.628325 41 H 3.371842 5.124872 4.128255 3.185749 4.516331 42 H 3.388286 7.773720 4.646227 6.937074 6.028484 43 H 2.134549 7.863571 3.942384 6.556769 4.534117 44 H 2.799704 5.165081 2.694305 3.631150 2.580012 45 H 4.099136 4.604480 3.798623 2.526102 3.094587 46 H 4.288501 7.319821 6.177250 2.624044 3.062932 47 H 4.442075 8.545882 6.759358 3.893950 2.514804 48 H 3.111719 7.776592 5.647144 3.725482 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866614 10.172118 7.449937 5.536355 42 H 11.070711 12.230987 13.937736 11.671651 9.565971 43 H 9.655839 11.097106 13.091933 11.581330 9.260930 44 H 5.955716 7.009123 8.973038 8.261384 6.070430 45 H 4.829066 5.474625 7.277593 6.601005 4.538312 46 H 5.804385 6.861020 8.438272 6.353407 4.009255 47 H 5.388517 6.968882 8.867533 7.527521 5.133035 48 H 6.710708 8.105460 9.918225 8.070860 5.680694 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966561 4.506732 0.000000 45 H 4.552395 7.169207 6.066716 1.778070 0.000000 46 H 3.522720 6.479648 6.126800 4.755431 4.377638 47 H 4.895994 6.910688 6.020165 4.915371 4.848563 48 H 3.518284 5.183630 4.622049 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924283981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000004 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2262 859. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000022 -0.000002992 -0.000001220 2 9 -0.000000997 -0.000001314 -0.000000303 3 9 0.000001046 0.000002871 0.000000886 4 8 0.000000388 0.000000801 0.000000257 5 7 -0.000001889 0.000000796 0.000000866 6 7 -0.000002194 0.000001495 0.000001158 7 7 -0.000002920 0.000002284 0.000001651 8 7 0.000000669 -0.000000791 -0.000000476 9 7 0.000001316 0.000001232 0.000000173 10 6 -0.000002558 0.000002087 0.000001744 11 6 -0.000002603 0.000001032 0.000001124 12 6 -0.000001472 -0.000000197 0.000000389 13 6 -0.000000046 -0.000000011 -0.000000011 14 6 0.000000499 -0.000001086 -0.000000622 15 6 0.000001861 -0.000000854 -0.000000863 16 6 0.000000523 -0.000001559 -0.000000736 17 6 0.000000170 -0.000002700 -0.000001154 18 6 0.000000456 -0.000001474 -0.000000782 19 6 0.000001157 0.000000751 0.000000034 20 6 0.000000606 -0.000000918 -0.000000606 21 6 0.000000167 -0.000001421 -0.000000618 22 6 0.000000238 -0.000000871 -0.000000401 23 6 0.000000990 0.000000201 -0.000000229 24 6 0.000001442 0.000000758 -0.000000174 25 6 0.000001187 0.000000188 -0.000000297 26 6 -0.000000008 0.000000443 0.000000170 27 6 0.000000461 0.000001485 0.000000497 28 6 0.000000556 0.000001834 0.000000620 29 6 0.000000040 0.000001190 0.000000461 30 6 -0.000000457 0.000000122 0.000000176 31 6 -0.000000406 -0.000000261 0.000000026 32 1 -0.000002782 0.000002960 0.000002013 33 1 -0.000002564 0.000000778 0.000001045 34 1 0.000000517 0.000000549 0.000000064 35 1 0.000000112 -0.000001777 -0.000000742 36 1 0.000000005 -0.000003312 -0.000001374 37 1 -0.000000275 -0.000002312 -0.000000856 38 1 0.000000024 -0.000001311 -0.000000532 39 1 0.000001861 0.000001589 0.000000120 40 1 0.000001553 0.000000587 -0.000000174 41 1 0.000000856 0.000002014 0.000000582 42 1 0.000000113 0.000001499 0.000000575 43 1 -0.000000807 -0.000000460 0.000000027 44 1 -0.000001817 -0.000000931 0.000000167 45 1 -0.000001500 -0.000000559 0.000000155 46 1 0.000002272 -0.000000202 -0.000000716 47 1 0.000002294 -0.000001618 -0.000001303 48 1 0.000001935 -0.000000617 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000386 RMS 0.000000073 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 83 DE= -7.73D-12 DEPred=-1.22D-11 R= 6.35D-01 Trust test= 6.35D-01 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00174 0.00186 0.00241 0.00449 0.00708 Eigenvalues --- 0.00747 0.00867 0.01060 0.01448 0.01650 Eigenvalues --- 0.01692 0.01737 0.01871 0.01993 0.02103 Eigenvalues --- 0.02139 0.02152 0.02154 0.02179 0.02198 Eigenvalues --- 0.02208 0.02211 0.02220 0.02234 0.02250 Eigenvalues --- 0.02262 0.02270 0.02282 0.02351 0.02381 Eigenvalues --- 0.02492 0.02567 0.03232 0.04242 0.04518 Eigenvalues --- 0.04958 0.05122 0.05358 0.05529 0.05572 Eigenvalues --- 0.05668 0.06026 0.06732 0.06921 0.07956 Eigenvalues --- 0.08456 0.08631 0.08786 0.09637 0.12714 Eigenvalues --- 0.14557 0.15377 0.15830 0.15926 0.15943 Eigenvalues --- 0.15988 0.15991 0.15997 0.16004 0.16008 Eigenvalues --- 0.16027 0.16029 0.16331 0.17582 0.18045 Eigenvalues --- 0.18673 0.19938 0.21613 0.21930 0.22058 Eigenvalues --- 0.22528 0.22946 0.23034 0.23556 0.23835 Eigenvalues --- 0.24448 0.24594 0.24840 0.24977 0.25042 Eigenvalues --- 0.25186 0.25355 0.25781 0.25998 0.28126 Eigenvalues --- 0.29468 0.29955 0.30597 0.30803 0.31391 Eigenvalues --- 0.33342 0.34059 0.34434 0.34548 0.34610 Eigenvalues --- 0.34679 0.34725 0.34961 0.35375 0.35486 Eigenvalues --- 0.35497 0.35520 0.35558 0.35595 0.35650 Eigenvalues --- 0.35814 0.35970 0.36136 0.37080 0.38174 Eigenvalues --- 0.38905 0.39275 0.39908 0.42128 0.42514 Eigenvalues --- 0.42801 0.43783 0.45419 0.45836 0.45962 Eigenvalues --- 0.46771 0.46942 0.47313 0.47580 0.48022 Eigenvalues --- 0.48106 0.49670 0.50390 0.51885 0.53059 Eigenvalues --- 0.53469 0.54095 0.54429 0.56069 0.60288 Eigenvalues --- 0.65045 0.68546 1.30204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-1.01563606D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74290193D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27701 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.511987D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947542 6.664982 2 9 0 -2.011445 10.803155 2.889695 3 9 0 2.350523 9.529319 -0.057318 4 8 0 1.107025 8.410711 4.442325 5 7 0 1.134130 11.170794 5.057469 6 7 0 2.182733 10.901564 5.860821 7 7 0 2.701604 12.555783 4.412609 8 7 0 -0.483067 7.355970 6.490691 9 7 0 3.712685 4.224830 12.039278 10 6 0 3.095444 11.756222 5.439189 11 6 0 1.462080 12.153102 4.199025 12 6 0 -0.086767 10.392997 5.137936 13 6 0 -0.044989 9.172841 4.182742 14 6 0 -1.330248 8.307998 4.366155 15 6 0 -1.303589 7.079411 3.447007 16 6 0 -1.463258 7.860885 5.798787 17 6 0 -2.194690 7.255985 8.035865 18 6 0 -0.875995 7.013165 7.769694 19 6 0 2.938072 4.698154 11.320434 20 6 0 0.107477 6.424427 8.696822 21 6 0 -0.142985 6.371971 10.074302 22 6 0 0.779606 5.803738 10.938389 23 6 0 1.975761 5.285671 10.427631 24 6 0 2.242396 5.340171 9.055292 25 6 0 1.310169 5.907493 8.199261 26 6 0 0.061123 9.664458 2.744140 27 6 0 1.175342 9.353118 1.965874 28 6 0 1.265912 9.842393 0.671857 29 6 0 0.286734 10.640905 0.103421 30 6 0 -0.829762 10.957547 0.870854 31 6 0 -0.920166 10.467483 2.162839 32 1 0 4.075887 11.809040 5.890781 33 1 0 0.774367 12.537226 3.457962 34 1 0 0.973664 7.975193 5.303833 35 1 0 -2.195497 8.928291 4.118799 36 1 0 -2.751203 7.051489 8.938424 37 1 0 -1.057073 6.792524 10.479366 38 1 0 0.584399 5.766260 12.004022 39 1 0 3.171375 4.937404 8.667819 40 1 0 1.505804 5.947193 7.133997 41 1 0 1.965637 8.736301 2.373697 42 1 0 0.400109 11.002495 -0.911429 43 1 0 -1.629024 11.578353 0.483616 44 1 0 -0.935053 11.038197 4.903711 45 1 0 -0.171298 10.052994 6.171617 46 1 0 -0.415667 6.478965 3.655598 47 1 0 -2.191461 6.465240 3.611248 48 1 0 -1.283137 7.386038 2.398832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828339 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660493 4.226027 4.800453 0.000000 5 N 5.455299 3.837844 5.507730 2.827931 0.000000 6 N 5.987649 5.140857 6.077465 3.061638 1.348120 7 N 7.641813 5.253933 5.409528 4.441305 2.188839 8 N 2.555508 5.214039 7.458492 2.799407 4.384328 9 N 9.343821 12.639418 13.278581 9.056753 10.180423 10 C 7.260433 5.786931 5.977089 4.017461 2.082111 11 C 6.584026 3.949947 5.078388 3.767061 1.345142 12 C 4.072479 2.987843 5.803188 2.416293 1.449839 13 C 4.022179 2.863013 4.882997 1.405476 2.479371 14 C 2.842632 2.978216 5.882756 2.440625 3.840140 15 C 3.723279 3.831178 5.624489 2.928153 5.027472 16 C 1.734116 4.173761 7.184885 2.957813 4.272174 17 C 1.716956 6.252924 9.556496 5.014803 5.939496 18 C 2.539531 6.282329 8.831963 4.117875 5.355618 19 C 8.188707 11.525889 12.374918 8.027714 9.185532 20 C 3.984514 7.575342 9.555447 4.800538 6.068518 21 C 4.696660 8.645526 10.901200 6.118673 7.058920 22 C 6.071682 9.877530 11.715515 7.007308 7.969705 23 C 6.755359 10.156816 11.317382 6.807677 8.011345 24 C 6.293533 9.271135 10.029970 5.656567 7.155906 25 C 4.977565 7.949347 9.075850 4.519064 6.132225 26 C 5.240838 2.369252 3.620467 2.355764 2.961736 27 C 6.417437 3.621003 2.346359 2.650586 3.586586 28 C 7.575756 4.072216 1.343909 4.036258 4.584278 29 C 7.801881 3.615422 2.349614 4.946992 5.053855 30 C 6.868984 2.344340 3.607707 4.795093 4.629264 31 C 5.549121 1.353472 4.062838 3.679113 3.618517 32 H 8.065798 6.861045 6.599537 4.739283 3.123412 33 H 6.731895 3.330267 4.887634 4.255321 2.134242 34 H 4.165473 4.768260 5.749172 0.974504 3.209098 35 H 2.834439 2.249374 6.202216 3.358454 4.122661 36 H 2.452820 7.156072 10.634408 6.078513 6.864860 37 H 4.417728 8.637077 11.407167 6.614206 7.305312 38 H 6.771092 10.732180 12.757576 8.027797 8.818492 39 H 7.120631 9.729100 9.893811 5.846384 7.485996 40 H 4.918534 7.346122 8.078377 3.670565 5.633482 41 H 6.582489 4.511688 2.585894 2.263282 3.717632 42 H 8.834338 4.505982 2.589183 5.989971 6.016215 43 H 7.291892 2.556638 4.508652 5.761189 5.359222 44 H 4.094749 2.295675 6.138691 3.359559 2.079120 45 H 3.531314 3.836652 6.740434 2.705856 2.048156 46 H 4.207403 4.672444 5.544565 2.582474 5.136182 47 H 3.481071 4.401198 6.593676 3.918616 5.940820 48 H 4.619243 3.528182 4.881579 3.307369 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480454 6.441942 0.000000 9 N 9.224579 11.339892 7.628577 0.000000 10 C 1.319566 1.359512 5.768329 10.033147 0.000000 11 C 2.201648 1.320678 5.661079 11.375073 2.088875 12 C 2.435535 3.602604 3.348213 10.005530 3.474997 13 C 3.281338 4.363589 2.969775 10.016391 4.256152 14 C 4.615371 5.856763 2.477443 10.048893 5.712127 15 C 5.708747 6.853073 3.164452 10.350786 6.722562 16 C 4.747929 6.427257 1.301709 8.885663 6.007056 17 C 6.097777 8.074004 2.308075 7.753212 7.414875 18 C 5.302760 7.402017 1.381215 6.860040 6.610611 19 C 8.298205 10.465003 6.488035 1.157928 9.188587 20 C 5.691603 7.916913 2.466481 5.385886 6.925905 21 C 6.609055 8.853587 3.731780 4.830894 7.807808 22 C 7.330640 9.584883 4.877067 3.508256 8.428308 23 C 7.241329 9.463713 5.082467 2.596092 8.246591 24 C 6.413836 8.592464 4.250737 3.508548 7.414148 25 C 5.583047 7.776541 2.869319 4.832098 6.709161 26 C 3.968042 4.256254 4.434174 11.372029 4.565728 27 C 4.310816 4.309647 5.216598 11.584944 4.639571 28 C 5.374732 4.839104 6.565063 12.913635 5.453199 29 C 6.067158 5.297873 7.223615 13.977405 6.132145 30 C 5.829068 5.250613 6.683870 13.809308 6.075756 31 C 4.846801 4.747598 5.348166 12.568934 5.340453 32 H 2.099629 2.152039 6.401077 9.770167 1.080738 33 H 3.229956 2.150800 6.133841 12.303196 3.150020 34 H 3.214923 4.976129 1.978418 8.181301 4.337793 35 H 5.108556 6.101362 3.321217 10.943635 6.142856 36 H 6.974127 8.972924 3.350902 7.706306 8.280244 37 H 6.979363 9.173241 4.068966 5.637106 8.202748 38 H 8.164860 10.402391 5.836393 3.487610 9.234827 39 H 6.665423 8.738833 4.893291 3.488196 7.544939 40 H 5.159942 7.246334 2.520735 5.647888 6.256528 41 H 4.110417 4.391726 4.985089 10.808747 4.449003 42 H 7.003664 6.004579 8.298706 14.987685 6.939977 43 H 6.625849 5.928465 7.431467 14.701751 6.849083 44 H 3.264248 3.971086 4.035046 10.905950 4.128825 45 H 2.521532 4.196621 2.733670 9.136863 3.756200 46 H 5.583374 6.871547 2.968406 9.613038 6.584720 47 H 6.623830 7.853597 3.464564 10.531385 7.699819 48 H 6.029639 6.830792 4.169451 11.308832 6.893058 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339682 1.550136 0.000000 14 C 4.754982 2.547374 1.559963 0.000000 15 C 5.827246 3.914045 2.551045 1.534591 0.000000 16 C 5.435069 2.956864 2.518794 1.506664 2.483358 17 C 7.216305 4.762580 4.810625 3.914174 4.677912 18 C 6.680960 4.355720 4.268606 3.669743 4.344289 19 C 10.414858 8.933317 8.936897 8.922529 9.254887 20 C 7.408296 5.334130 5.287149 4.936554 5.475461 21 C 8.397416 6.367065 6.524183 6.143349 6.765244 22 C 9.284354 7.446955 7.594049 7.342823 7.879584 23 C 9.285527 7.636731 7.628379 7.536952 7.918381 24 C 8.402871 6.804537 6.607816 6.599983 6.859433 25 C 7.418396 5.607396 5.350830 5.237072 5.548788 26 C 3.205109 2.506571 1.523982 2.531171 3.006481 27 C 3.592923 3.568788 2.536969 3.623756 3.675404 28 C 4.221229 4.698805 3.806976 4.768884 4.683787 29 C 4.521299 5.054434 4.348115 5.121327 5.137405 30 C 4.214097 4.367923 3.843129 4.414490 4.679852 31 C 3.558436 3.090519 2.553829 3.112258 3.643506 32 H 3.132476 4.460901 5.181560 6.618767 7.568367 33 H 1.081515 2.856848 3.537758 4.810467 5.840014 34 H 4.349032 2.645338 1.931026 2.509583 3.071825 35 H 4.876855 2.762380 2.165313 1.092980 2.159899 36 H 8.138803 5.719144 5.868582 4.950108 5.679087 37 H 8.632764 6.514275 6.807181 6.304176 7.042525 38 H 10.123244 8.306642 8.554143 8.274256 8.860665 39 H 8.657835 7.269048 6.957000 7.080242 7.202110 40 H 6.865077 5.126959 4.638930 4.612758 4.771635 41 H 3.906395 3.820736 2.739676 3.875073 3.819047 42 H 5.344943 6.099455 5.431051 6.173114 6.106483 43 H 4.867189 5.044435 4.688197 5.085136 5.397043 44 H 2.736027 1.091207 2.188964 2.810539 4.234358 45 H 3.312023 1.091441 2.178589 2.765478 4.189007 46 H 6.001423 4.198231 2.769883 2.164881 1.091995 47 H 6.785692 4.710391 3.502149 2.169638 1.092015 48 H 5.788075 4.239787 2.812118 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608793 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715932 3.024269 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315439 5.195704 4.263963 1.438164 2.789794 24 C 5.539918 4.939363 3.765107 2.454999 2.421154 25 C 4.155708 3.758878 2.487238 3.722135 1.400448 26 C 3.861020 6.236327 5.758796 10.319584 6.777489 27 C 4.886737 7.252577 6.585415 10.596401 7.417765 28 C 6.136787 8.537791 7.935463 11.943680 8.799120 29 C 6.574814 8.974342 8.560617 12.967932 9.573785 30 C 5.854499 8.179362 7.946966 12.750305 9.092489 31 C 4.506598 6.813998 6.585673 11.490549 7.752115 32 H 6.802832 8.040636 7.145059 9.018894 7.253702 33 H 5.688110 7.593681 7.199304 11.311548 8.078162 34 H 2.489305 4.244965 3.229119 7.127228 3.829821 35 H 2.120823 4.259110 4.328721 9.803629 5.703623 36 H 3.488731 1.079879 2.209933 6.601516 2.936602 37 H 4.818112 2.734898 2.724665 4.588569 2.160819 38 H 6.861873 5.068421 4.649415 2.673559 3.405615 39 H 6.185298 5.879612 4.636445 2.673581 3.405811 40 H 3.776286 4.027401 2.685773 4.597581 2.150696 41 H 4.924928 7.180515 6.337259 9.863892 6.984227 42 H 7.639951 10.041084 9.638728 13.993014 10.647198 43 H 6.488305 8.720052 8.631045 13.624688 9.850642 44 H 3.342974 5.069734 4.941480 9.816902 6.063121 45 H 2.571674 3.923365 3.505854 8.053124 4.429546 46 H 2.756884 4.791182 4.174093 8.553862 5.068589 47 H 2.695076 4.494722 4.395832 9.426890 5.581204 48 H 3.437676 5.711741 5.399162 10.229286 6.520980 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400020 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038246 9.086643 9.048516 7.955378 6.740418 27 C 8.739099 9.657160 9.422640 8.215972 7.123597 28 C 10.121007 11.043047 10.790862 9.565850 8.493951 29 C 10.854811 11.875926 11.752474 10.585763 9.433728 30 C 10.305466 11.423969 11.461811 10.391250 9.153573 31 C 8.942510 10.082164 10.175675 9.154072 7.887097 32 H 8.053723 8.509257 8.218751 7.431156 6.914227 33 H 9.089987 10.064625 10.129397 9.234869 8.168253 34 H 5.155057 6.041614 5.872907 4.756728 3.573811 35 H 6.798206 8.069751 8.394608 7.545758 6.169691 36 H 2.924853 4.245392 5.261183 5.279990 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156818 3.409621 3.875938 39 H 3.875714 3.409778 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326804 9.130199 8.762009 7.500267 6.509147 42 H 11.934110 12.945627 12.796055 11.609972 10.478164 43 H 11.013446 12.184004 12.307549 11.286117 10.016421 44 H 7.009711 8.170493 8.489881 7.733001 6.498138 45 H 5.364857 6.456199 6.741727 6.029279 4.846779 46 H 6.425385 7.411049 7.280337 6.125263 4.893870 47 H 6.780562 7.934218 8.075902 7.110730 5.798479 48 H 7.825671 8.926511 8.915916 7.805345 6.523519 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824491 2.432437 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533436 5.463480 6.245064 7.015394 7.070368 33 H 3.044841 3.539160 3.907189 3.884168 3.429540 34 H 3.199746 3.616811 5.002703 5.884061 5.638979 35 H 2.742984 4.022203 4.969743 5.021730 4.065988 36 H 7.287382 8.326567 9.605336 10.008509 9.167056 37 H 8.326589 9.166236 10.530204 11.147919 10.474855 38 H 10.060575 10.676104 12.062225 12.863712 12.365142 39 H 8.191989 8.270354 9.572101 10.686440 10.632210 40 H 5.930936 6.198309 7.549130 8.540846 8.353770 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410215 3.874690 3.380776 2.166445 1.083593 44 H 2.746501 3.990506 4.917599 4.969243 4.035037 45 H 3.457250 4.471190 5.688346 6.113790 5.417553 46 H 3.347454 3.694216 4.800319 5.516618 5.289987 47 H 4.007618 4.731010 5.656731 5.990198 5.435513 48 H 2.667858 3.178203 3.938752 4.281070 3.911002 31 32 33 34 35 31 C 0.000000 32 H 6.376353 0.000000 33 H 2.971973 4.165201 0.000000 34 H 4.434405 4.966556 4.925353 0.000000 35 H 2.796670 7.125229 4.720297 3.515151 0.000000 36 H 7.805785 8.861805 8.518123 5.285653 5.201921 37 H 9.093333 8.518675 9.255047 5.684078 6.805463 38 H 11.009728 9.277790 10.904917 7.065653 8.938849 39 H 9.467696 7.466556 9.520796 5.037311 8.088516 40 H 7.143582 6.520135 7.581343 2.783066 5.628321 41 H 3.371842 5.124915 4.128170 3.185748 4.516335 42 H 3.388286 7.773797 4.646186 6.937074 6.028489 43 H 2.134549 7.863629 3.942393 6.556771 4.534124 44 H 2.799699 5.165077 2.694326 3.631155 2.580021 45 H 4.099135 4.604470 3.798633 2.526113 3.094576 46 H 4.288488 7.319822 6.177197 2.624046 3.062932 47 H 4.442075 8.545883 6.759337 3.893946 2.514806 48 H 3.111711 7.776618 5.647106 3.725491 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294404 4.960136 4.302290 0.000000 40 H 4.753687 4.298189 4.959725 2.479196 0.000000 41 H 8.257289 8.866618 10.172125 7.449926 5.536337 42 H 11.070719 12.231003 13.937754 11.671642 9.565956 43 H 9.655857 11.097131 13.091961 11.581331 9.260922 44 H 5.955767 7.009177 8.973098 8.261412 6.070443 45 H 4.829096 5.474666 7.277645 6.601042 4.538332 46 H 5.804375 6.861016 8.438262 6.353396 4.009250 47 H 5.388488 6.968860 8.867504 7.527497 5.133020 48 H 6.710693 8.105455 9.918218 8.070854 5.680691 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484829 5.966555 4.506729 0.000000 45 H 4.552403 7.169212 6.066716 1.778070 0.000000 46 H 3.522704 6.479625 6.126783 4.755433 4.377642 47 H 4.895990 6.910681 6.020161 4.915379 4.848559 48 H 3.518291 5.183619 4.622034 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722491 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8913431824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000025 0.000003 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2349 1316. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000221 -0.000002931 -0.000001329 2 9 -0.000000961 -0.000001271 -0.000000104 3 9 0.000000831 0.000002957 0.000001046 4 8 0.000000522 0.000001181 0.000000092 5 7 -0.000002555 0.000000600 0.000000926 6 7 -0.000001724 0.000001334 0.000001256 7 7 -0.000003009 0.000001678 0.000001623 8 7 0.000000445 -0.000001066 -0.000000507 9 7 0.000001201 0.000001351 0.000000081 10 6 -0.000002719 0.000002642 0.000001539 11 6 -0.000002244 0.000001652 0.000001450 12 6 -0.000000902 -0.000000361 -0.000000155 13 6 -0.000000233 -0.000000299 0.000000333 14 6 0.000000865 -0.000000963 -0.000000568 15 6 0.000001720 -0.000001079 -0.000001012 16 6 0.000000024 -0.000001471 -0.000000724 17 6 0.000000238 -0.000002575 -0.000001099 18 6 0.000000507 -0.000001610 -0.000000794 19 6 0.000001212 0.000000733 0.000000026 20 6 0.000000540 -0.000000917 -0.000000332 21 6 0.000000297 -0.000001600 -0.000000857 22 6 0.000000616 -0.000000922 -0.000000694 23 6 0.000000856 0.000000239 -0.000000050 24 6 0.000001160 0.000000811 -0.000000039 25 6 0.000001324 0.000000139 -0.000000118 26 6 0.000000023 0.000000222 0.000000118 27 6 0.000000558 0.000001405 0.000000415 28 6 0.000000632 0.000001852 0.000000379 29 6 0.000000167 0.000001153 0.000000566 30 6 -0.000000378 0.000000045 0.000000117 31 6 -0.000000738 -0.000000286 -0.000000097 32 1 -0.000002830 0.000002856 0.000002001 33 1 -0.000002590 0.000000929 0.000001160 34 1 0.000000368 0.000000570 0.000000169 35 1 0.000000151 -0.000001613 -0.000000808 36 1 0.000000094 -0.000003282 -0.000001360 37 1 -0.000000310 -0.000002222 -0.000000876 38 1 0.000000097 -0.000001286 -0.000000567 39 1 0.000001829 0.000001595 0.000000227 40 1 0.000001479 0.000000575 -0.000000230 41 1 0.000000856 0.000002042 0.000000653 42 1 0.000000182 0.000001521 0.000000611 43 1 -0.000000817 -0.000000437 0.000000102 44 1 -0.000002016 -0.000000811 0.000000108 45 1 -0.000001454 -0.000000656 0.000000190 46 1 0.000002228 -0.000000157 -0.000000712 47 1 0.000002260 -0.000001678 -0.000001336 48 1 0.000001976 -0.000000590 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000615 RMS 0.000000116 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 84 DE= 1.82D-11 DEPred=-2.51D-11 R=-7.24D-01 Trust test=-7.24D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00135 0.00206 0.00288 0.00455 0.00545 Eigenvalues --- 0.00731 0.00929 0.01047 0.01413 0.01635 Eigenvalues --- 0.01671 0.01845 0.01929 0.01998 0.02103 Eigenvalues --- 0.02142 0.02149 0.02155 0.02184 0.02202 Eigenvalues --- 0.02209 0.02211 0.02220 0.02234 0.02245 Eigenvalues --- 0.02268 0.02271 0.02289 0.02303 0.02419 Eigenvalues --- 0.02493 0.02572 0.03372 0.04321 0.04527 Eigenvalues --- 0.04919 0.05144 0.05243 0.05528 0.05577 Eigenvalues --- 0.05668 0.05946 0.06753 0.06922 0.07870 Eigenvalues --- 0.08103 0.08524 0.08741 0.09506 0.12757 Eigenvalues --- 0.14136 0.15442 0.15805 0.15929 0.15945 Eigenvalues --- 0.15985 0.15992 0.15997 0.16004 0.16010 Eigenvalues --- 0.16025 0.16028 0.16305 0.17460 0.18082 Eigenvalues --- 0.18531 0.19800 0.21612 0.21954 0.22062 Eigenvalues --- 0.22273 0.22938 0.22988 0.23540 0.23858 Eigenvalues --- 0.24336 0.24632 0.24867 0.24942 0.25104 Eigenvalues --- 0.25196 0.25344 0.25825 0.25992 0.27900 Eigenvalues --- 0.29401 0.30112 0.30440 0.30819 0.31132 Eigenvalues --- 0.33397 0.33968 0.34507 0.34546 0.34609 Eigenvalues --- 0.34693 0.34735 0.34950 0.35366 0.35485 Eigenvalues --- 0.35497 0.35522 0.35558 0.35594 0.35606 Eigenvalues --- 0.35818 0.35976 0.36162 0.36837 0.38217 Eigenvalues --- 0.38917 0.39091 0.39575 0.42104 0.42530 Eigenvalues --- 0.42812 0.43821 0.45542 0.45830 0.45962 Eigenvalues --- 0.46679 0.46928 0.47241 0.47556 0.47964 Eigenvalues --- 0.48110 0.49587 0.50380 0.51177 0.52100 Eigenvalues --- 0.53415 0.53520 0.54302 0.56057 0.60260 Eigenvalues --- 0.65002 0.68472 1.30180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.41366254D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60319 0.39681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27701 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.568262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947531 6.664973 2 9 0 -2.011435 10.803164 2.889713 3 9 0 2.350520 9.529329 -0.057320 4 8 0 1.107021 8.410686 4.442314 5 7 0 1.134139 11.170772 5.057474 6 7 0 2.182757 10.901522 5.860799 7 7 0 2.701601 12.555778 4.412620 8 7 0 -0.483077 7.355951 6.490681 9 7 0 3.712705 4.224900 12.039295 10 6 0 3.095460 11.756191 5.439171 11 6 0 1.462072 12.153104 4.199050 12 6 0 -0.086757 10.392974 5.137943 13 6 0 -0.044988 9.172825 4.182739 14 6 0 -1.330253 8.307989 4.366148 15 6 0 -1.303605 7.079409 3.446991 16 6 0 -1.463267 7.860870 5.798777 17 6 0 -2.194698 7.255974 8.035856 18 6 0 -0.876004 7.013150 7.769684 19 6 0 2.938085 4.698206 11.320445 20 6 0 0.107470 6.424421 8.696816 21 6 0 -0.142994 6.371969 10.074297 22 6 0 0.779603 5.803755 10.938388 23 6 0 1.975766 5.285701 10.427636 24 6 0 2.242401 5.340195 9.055297 25 6 0 1.310169 5.907498 8.199261 26 6 0 0.061124 9.664452 2.744142 27 6 0 1.175340 9.353113 1.965871 28 6 0 1.265912 9.842401 0.671860 29 6 0 0.286739 10.640927 0.103434 30 6 0 -0.829755 10.957568 0.870871 31 6 0 -0.920161 10.467491 2.162850 32 1 0 4.075912 11.808996 5.890746 33 1 0 0.774344 12.537249 3.458012 34 1 0 0.973659 7.975167 5.303822 35 1 0 -2.195497 8.928292 4.118795 36 1 0 -2.751211 7.051482 8.938417 37 1 0 -1.057087 6.792514 10.479357 38 1 0 0.584396 5.766281 12.004022 39 1 0 3.171387 4.937437 8.667830 40 1 0 1.505806 5.947195 7.133997 41 1 0 1.965632 8.736288 2.373687 42 1 0 0.400116 11.002528 -0.911412 43 1 0 -1.629012 11.578385 0.483641 44 1 0 -0.935044 11.038176 4.903728 45 1 0 -0.171282 10.052962 6.171621 46 1 0 -0.415690 6.478951 3.655581 47 1 0 -2.191484 6.465246 3.611224 48 1 0 -1.283145 7.386043 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455301 3.837833 5.507725 2.827938 0.000000 6 N 5.987663 5.140844 6.077433 3.061629 1.348120 7 N 7.641814 5.253914 5.409530 4.441324 2.188839 8 N 2.555507 5.214032 7.458496 2.799408 4.384327 9 N 9.343823 12.639390 13.278577 9.056737 10.180371 10 C 7.260443 5.786914 5.977062 4.017464 2.082112 11 C 6.584022 3.949931 5.078408 3.767086 1.345142 12 C 4.072478 2.987839 5.803185 2.416293 1.449839 13 C 4.022179 2.863012 4.882997 1.405475 2.479374 14 C 2.842632 2.978215 5.882757 2.440626 3.840141 15 C 3.723279 3.831180 5.624494 2.928154 5.027475 16 C 1.734116 4.173756 7.184887 2.957815 4.272177 17 C 1.716956 6.252914 9.556498 5.014804 5.939492 18 C 2.539531 6.282319 8.831966 4.117874 5.355613 19 C 8.188708 11.525863 12.374915 8.027701 9.185486 20 C 3.984514 7.575328 9.555450 4.800535 6.068501 21 C 4.696659 8.645508 10.901201 6.118670 7.058901 22 C 6.071681 9.877508 11.715515 7.007301 7.969675 23 C 6.755360 10.156794 11.317382 6.807667 8.011307 24 C 6.293536 9.271116 10.029972 5.656555 7.155870 25 C 4.977568 7.949333 9.075854 4.519056 6.132199 26 C 5.240837 2.369252 3.620467 2.355764 2.961733 27 C 6.417438 3.621003 2.346359 2.650587 3.586585 28 C 7.575756 4.072216 1.343909 4.036259 4.584271 29 C 7.801879 3.615422 2.349614 4.946992 5.053844 30 C 6.868981 2.344341 3.607707 4.795093 4.629252 31 C 5.549118 1.353472 4.062838 3.679113 3.618508 32 H 8.065813 6.861027 6.599496 4.739281 3.123412 33 H 6.731882 3.330252 4.887687 4.255356 2.134242 34 H 4.165476 4.768258 5.749175 0.974504 3.209102 35 H 2.834441 2.249370 6.202214 3.358453 4.122658 36 H 2.452820 7.156061 10.634410 6.078514 6.864854 37 H 4.417724 8.637059 11.407169 6.614206 7.305301 38 H 6.771091 10.732155 12.757574 8.027791 8.818462 39 H 7.120634 9.729082 9.893813 5.846370 7.485954 40 H 4.918538 7.346113 8.078383 3.670555 5.633458 41 H 6.582491 4.511687 2.585894 2.263282 3.717634 42 H 8.834337 4.505982 2.589182 5.989971 6.016202 43 H 7.291888 2.556638 4.508652 5.761188 5.359207 44 H 4.094739 2.295672 6.138693 3.359559 2.079119 45 H 3.531319 3.836651 6.740429 2.705852 2.048157 46 H 4.207400 4.672448 5.544579 2.582478 5.136190 47 H 3.481073 4.401196 6.593680 3.918620 5.940823 48 H 4.619246 3.528187 4.881579 3.307365 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480457 6.441949 0.000000 9 N 9.224523 11.339842 7.628576 0.000000 10 C 1.319566 1.359512 5.768337 10.033093 0.000000 11 C 2.201648 1.320678 5.661082 11.375025 2.088874 12 C 2.435536 3.602604 3.348205 10.005483 3.474997 13 C 3.281330 4.363596 2.969772 10.016370 4.256150 14 C 4.615370 5.856767 2.477443 10.048891 5.712128 15 C 5.708743 6.853082 3.164458 10.350810 6.722563 16 C 4.747937 6.427264 1.301709 8.885663 6.007065 17 C 6.097788 8.074002 2.308075 7.753214 7.414884 18 C 5.302764 7.402018 1.381215 6.860040 6.610617 19 C 8.298155 10.464961 6.488034 1.157928 9.188542 20 C 5.691594 7.916905 2.466481 5.385886 6.925901 21 C 6.609049 8.853575 3.731780 4.830894 7.807805 22 C 7.330620 9.584860 4.877066 3.508256 8.428290 23 C 7.241291 9.463682 5.082466 2.596092 8.246559 24 C 6.413793 8.592437 4.250737 3.508548 7.414114 25 C 5.583018 7.776526 2.869319 4.832098 6.709140 26 C 3.968025 4.256255 4.434173 11.372011 4.565715 27 C 4.310792 4.309654 5.216600 11.584932 4.639554 28 C 5.374703 4.839102 6.565065 12.913624 5.453173 29 C 6.067129 5.297858 7.223615 13.977389 6.132114 30 C 5.829044 5.250594 6.683868 13.809288 6.075729 31 C 4.846784 4.747585 5.348162 12.568911 5.340435 32 H 2.099629 2.152039 6.401087 9.770112 1.080738 33 H 3.229956 2.150799 6.133843 12.303150 3.150019 34 H 3.214917 4.976145 1.978419 8.181287 4.337799 35 H 5.108554 6.101357 3.321217 10.943630 6.142852 36 H 6.974137 8.972919 3.350902 7.706310 8.280252 37 H 6.979370 9.173235 4.068966 5.637106 8.202756 38 H 8.164842 10.402365 5.836392 3.487609 9.234810 39 H 6.665367 8.738800 4.893291 3.488196 7.544892 40 H 5.159908 7.246323 2.520735 5.647889 6.256506 41 H 4.110393 4.391743 4.985092 10.808739 4.448991 42 H 7.003632 6.004559 8.298707 14.987671 6.939942 43 H 6.625825 5.928438 7.431463 14.701728 6.849053 44 H 3.264252 3.971081 4.035031 10.905898 4.128826 45 H 2.521540 4.196621 2.733658 9.136807 3.756204 46 H 5.583372 6.871567 2.968411 9.613066 6.584727 47 H 6.623829 7.853604 3.464575 10.531427 7.699822 48 H 6.029625 6.830795 4.169455 11.308851 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827260 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956862 2.518794 1.506664 2.483359 17 C 7.216297 4.762571 4.810622 3.914175 4.677917 18 C 6.680955 4.355707 4.268602 3.669743 4.344297 19 C 10.414816 8.933274 8.936878 8.922528 9.254909 20 C 7.408283 5.334108 5.287141 4.936554 5.475473 21 C 8.397397 6.367042 6.524174 6.143348 6.765255 22 C 9.284324 7.446924 7.594036 7.342822 7.879599 23 C 9.285494 7.636694 7.628363 7.536951 7.918401 24 C 8.402844 6.804500 6.607801 6.599984 6.859455 25 C 7.418380 5.607366 5.350818 5.237074 5.548807 26 C 3.205122 2.506571 1.523981 2.531171 3.006482 27 C 3.592946 3.568787 2.536969 3.623756 3.675407 28 C 4.221244 4.698802 3.806976 4.768884 4.683791 29 C 4.521301 5.054430 4.348114 5.121327 5.137410 30 C 4.214090 4.367919 3.843129 4.414490 4.679856 31 C 3.558432 3.090517 2.553828 3.112257 3.643508 32 H 3.132476 4.460902 5.181554 6.618767 7.568365 33 H 1.081515 2.856848 3.537779 4.810476 5.840036 34 H 4.349049 2.645333 1.931024 2.509585 3.071830 35 H 4.876850 2.762379 2.165311 1.092980 2.159899 36 H 8.138790 5.719133 5.868578 4.950109 5.679093 37 H 8.632748 6.514257 6.807174 6.304174 7.042531 38 H 10.123211 8.306610 8.554129 8.274254 8.860679 39 H 8.657806 7.269008 6.956983 7.080244 7.202135 40 H 6.865067 5.126932 4.638920 4.612762 4.771657 41 H 3.906426 3.820735 2.739676 3.875074 3.819049 42 H 5.344942 6.099451 5.431050 6.173115 6.106489 43 H 4.867173 5.044431 4.688196 5.085136 5.397048 44 H 2.736019 1.091208 2.188963 2.810535 4.234355 45 H 3.312020 1.091441 2.178588 2.765480 4.189008 46 H 6.001447 4.198233 2.769886 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788085 4.239785 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758793 10.319568 6.777484 27 C 4.886738 7.252577 6.585416 10.596391 7.417763 28 C 6.136788 8.537791 7.935464 11.943671 8.799120 29 C 6.574814 8.974339 8.560616 12.967919 9.573781 30 C 5.854497 8.179357 7.946962 12.750288 9.092482 31 C 4.506596 6.813992 6.585667 11.490529 7.752106 32 H 6.802842 8.040651 7.145071 9.018848 7.253703 33 H 5.688111 7.593664 7.199294 11.311509 8.078147 34 H 2.489308 4.244967 3.229119 7.127215 3.829818 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734894 2.724664 4.588569 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685774 4.597581 2.150696 41 H 4.924931 7.180518 6.337262 9.863886 6.984229 42 H 7.639951 10.041083 9.638727 13.993002 10.647195 43 H 6.488302 8.720046 8.631039 13.624668 9.850633 44 H 3.342964 5.069715 4.941461 9.816853 6.063092 45 H 2.571674 3.923357 3.505838 8.053072 4.429517 46 H 2.756884 4.791184 4.174099 8.553888 5.068602 47 H 2.695080 4.494734 4.395848 9.426929 5.581228 48 H 3.437677 5.711746 5.399168 10.229305 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086631 9.048503 7.955367 6.740411 27 C 8.739096 9.657154 9.422633 8.215967 7.123594 28 C 10.121005 11.043042 10.790857 9.565847 8.493950 29 C 10.854805 11.875917 11.752465 10.585757 9.433726 30 C 10.305455 11.423954 11.461797 10.391240 9.153566 31 C 8.942498 10.082148 10.175659 9.154059 7.887088 32 H 8.053728 8.509247 8.218721 7.431120 6.914207 33 H 9.089962 10.064591 10.129365 9.234846 8.168240 34 H 5.155054 6.041608 5.872897 4.756717 3.573802 35 H 6.798202 8.069746 8.394604 7.545756 6.169691 36 H 2.924851 4.245392 5.261185 5.279994 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326805 9.130198 8.762006 7.500264 6.509147 42 H 11.934104 12.945618 12.796046 11.609967 10.478162 43 H 11.013432 12.183986 12.307532 11.286105 10.016413 44 H 7.009680 8.170453 8.489838 7.732961 6.498105 45 H 5.364828 6.456161 6.741681 6.029231 4.846740 46 H 6.425396 7.411066 7.280360 6.125288 4.893892 47 H 6.780584 7.934246 8.075938 7.110767 5.798512 48 H 7.825679 8.926523 8.915933 7.805362 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533418 5.463454 6.245027 7.015355 7.070335 33 H 3.044874 3.539210 3.907236 3.884198 3.429552 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969740 5.021727 4.065984 36 H 7.287378 8.326566 9.605336 10.008505 9.167050 37 H 8.326582 9.166234 10.530201 11.147911 10.474844 38 H 10.060563 10.676097 12.062218 12.863700 12.365125 39 H 8.191977 8.270348 9.572097 10.686434 10.632200 40 H 5.930931 6.198308 7.549132 8.540847 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990509 4.917601 4.969244 4.035037 45 H 3.457249 4.471188 5.688343 6.113787 5.417551 46 H 3.347460 3.694226 4.800330 5.516629 5.289997 47 H 4.007617 4.731011 5.656733 5.990200 5.435513 48 H 2.667856 3.178200 3.938753 4.281074 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376330 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966558 4.925377 0.000000 35 H 2.796665 7.125225 4.720292 3.515151 0.000000 36 H 7.805778 8.861820 8.518099 5.285654 5.201922 37 H 9.093321 8.518693 9.255020 5.684079 6.805458 38 H 11.009710 9.277782 10.904878 7.065648 8.938843 39 H 9.467683 7.466504 9.520775 5.037296 8.088515 40 H 7.143577 6.520110 7.581340 2.783054 5.628323 41 H 3.371842 5.124892 4.128224 3.185750 4.516333 42 H 3.388286 7.773752 4.646212 6.937074 6.028486 43 H 2.134549 7.863595 3.942388 6.556769 4.534120 44 H 2.799699 5.165079 2.694312 3.631150 2.580014 45 H 4.099134 4.604476 3.798626 2.526104 3.094580 46 H 4.288494 7.319824 6.177231 2.624052 3.062932 47 H 4.442073 8.545884 6.759351 3.893954 2.514804 48 H 3.111713 7.776604 5.647130 3.725490 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866621 10.172123 7.449922 5.536337 42 H 11.070716 12.230996 13.937742 11.671638 9.565958 43 H 9.655849 11.097116 13.091940 11.581320 9.260919 44 H 5.955746 7.009149 8.973056 8.261371 6.070415 45 H 4.829086 5.474647 7.277608 6.600991 4.538294 46 H 5.804378 6.861022 8.438278 6.353426 4.009275 47 H 5.388502 6.968874 8.867531 7.527539 5.133055 48 H 6.710700 8.105459 9.918229 8.070875 5.680708 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966555 4.506727 0.000000 45 H 4.552399 7.169207 6.066714 1.778070 0.000000 46 H 3.522714 6.479638 6.126792 4.755432 4.377642 47 H 4.895992 6.910684 6.020161 4.915374 4.848563 48 H 3.518287 5.183624 4.622041 4.442277 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923237693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000028 -0.000009 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2054 93. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2221 1142. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000002963 -0.000001188 2 9 -0.000001084 -0.000001277 -0.000000282 3 9 0.000001060 0.000002881 0.000000894 4 8 0.000000436 0.000000922 0.000000239 5 7 -0.000002055 0.000000632 0.000000983 6 7 -0.000002264 0.000001728 0.000001230 7 7 -0.000002707 0.000002296 0.000001670 8 7 0.000000719 -0.000000859 -0.000000536 9 7 0.000001323 0.000001164 0.000000201 10 6 -0.000002578 0.000002053 0.000001635 11 6 -0.000002670 0.000000945 0.000001170 12 6 -0.000001215 -0.000000111 0.000000242 13 6 -0.000000085 -0.000000078 0.000000005 14 6 0.000000538 -0.000001087 -0.000000677 15 6 0.000001793 -0.000000917 -0.000000900 16 6 0.000000355 -0.000001532 -0.000000753 17 6 0.000000114 -0.000002606 -0.000001121 18 6 0.000000419 -0.000001479 -0.000000814 19 6 0.000000882 0.000000968 -0.000000267 20 6 0.000000604 -0.000000899 -0.000000552 21 6 0.000000211 -0.000001418 -0.000000534 22 6 0.000000477 -0.000000952 -0.000000496 23 6 0.000001069 0.000000118 -0.000000031 24 6 0.000001356 0.000000725 -0.000000002 25 6 0.000001326 0.000000113 -0.000000299 26 6 0.000000045 0.000000461 0.000000064 27 6 0.000000338 0.000001530 0.000000618 28 6 0.000000542 0.000001850 0.000000586 29 6 0.000000038 0.000001174 0.000000489 30 6 -0.000000512 0.000000085 0.000000214 31 6 -0.000000217 -0.000000390 -0.000000035 32 1 -0.000002804 0.000002959 0.000002021 33 1 -0.000002580 0.000000840 0.000001017 34 1 0.000000500 0.000000536 0.000000062 35 1 0.000000131 -0.000001788 -0.000000724 36 1 0.000000020 -0.000003312 -0.000001369 37 1 -0.000000285 -0.000002261 -0.000000859 38 1 0.000000018 -0.000001280 -0.000000581 39 1 0.000001815 0.000001573 0.000000120 40 1 0.000001525 0.000000579 -0.000000198 41 1 0.000000872 0.000002037 0.000000600 42 1 0.000000129 0.000001498 0.000000561 43 1 -0.000000828 -0.000000465 0.000000024 44 1 -0.000001834 -0.000000950 0.000000211 45 1 -0.000001514 -0.000000596 0.000000156 46 1 0.000002272 -0.000000193 -0.000000714 47 1 0.000002315 -0.000001621 -0.000001309 48 1 0.000001943 -0.000000632 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000070 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 85 DE= 1.86D-11 DEPred=-3.57D-11 R=-5.23D-01 Trust test=-5.23D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00141 0.00187 0.00294 0.00408 0.00535 Eigenvalues --- 0.00721 0.00840 0.00989 0.01423 0.01652 Eigenvalues --- 0.01692 0.01835 0.01864 0.01994 0.02103 Eigenvalues --- 0.02140 0.02151 0.02157 0.02186 0.02201 Eigenvalues --- 0.02207 0.02210 0.02217 0.02234 0.02245 Eigenvalues --- 0.02268 0.02270 0.02294 0.02311 0.02388 Eigenvalues --- 0.02494 0.02678 0.03356 0.04303 0.04537 Eigenvalues --- 0.04930 0.05055 0.05102 0.05539 0.05577 Eigenvalues --- 0.05663 0.05965 0.06738 0.06887 0.07947 Eigenvalues --- 0.08087 0.08522 0.08739 0.09414 0.12796 Eigenvalues --- 0.14424 0.15456 0.15808 0.15930 0.15939 Eigenvalues --- 0.15988 0.15990 0.15996 0.16004 0.16009 Eigenvalues --- 0.16021 0.16031 0.16362 0.17527 0.18086 Eigenvalues --- 0.18627 0.19986 0.21581 0.21968 0.22147 Eigenvalues --- 0.22316 0.22934 0.23087 0.23534 0.23877 Eigenvalues --- 0.24201 0.24628 0.24830 0.24943 0.25061 Eigenvalues --- 0.25162 0.25316 0.25827 0.26067 0.27776 Eigenvalues --- 0.29344 0.29942 0.30286 0.30811 0.30920 Eigenvalues --- 0.33425 0.33890 0.34395 0.34569 0.34591 Eigenvalues --- 0.34674 0.34713 0.34971 0.35367 0.35485 Eigenvalues --- 0.35497 0.35523 0.35561 0.35592 0.35616 Eigenvalues --- 0.35825 0.35982 0.36181 0.36596 0.38380 Eigenvalues --- 0.38715 0.39024 0.39739 0.42068 0.42522 Eigenvalues --- 0.42884 0.43969 0.45693 0.45843 0.45907 Eigenvalues --- 0.46598 0.46929 0.47254 0.47520 0.48056 Eigenvalues --- 0.48207 0.49700 0.50386 0.51335 0.52091 Eigenvalues --- 0.53434 0.53546 0.54350 0.56204 0.60246 Eigenvalues --- 0.65104 0.68474 1.30220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.16412959D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46237 0.53763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 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3.14081 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 -0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13786 D100 0.00418 0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11093 -0.00000 -0.00000 0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 -0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.787552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947549 6.664982 2 9 0 -2.011442 10.803155 2.889702 3 9 0 2.350527 9.529330 -0.057316 4 8 0 1.107023 8.410698 4.442320 5 7 0 1.134131 11.170782 5.057474 6 7 0 2.182741 10.901540 5.860813 7 7 0 2.701601 12.555778 4.412618 8 7 0 -0.483075 7.355954 6.490683 9 7 0 3.712698 4.224869 12.039284 10 6 0 3.095449 11.756203 5.439183 11 6 0 1.462074 12.153103 4.199042 12 6 0 -0.086764 10.392983 5.137939 13 6 0 -0.044989 9.172831 4.182739 14 6 0 -1.330251 8.307991 4.366150 15 6 0 -1.303598 7.079407 3.446997 16 6 0 -1.463264 7.860876 5.798781 17 6 0 -2.194692 7.255991 8.035864 18 6 0 -0.876000 7.013158 7.769688 19 6 0 2.938081 4.698183 11.320437 20 6 0 0.107473 6.424423 8.696818 21 6 0 -0.142989 6.371969 10.074298 22 6 0 0.779606 5.803747 10.938387 23 6 0 1.975765 5.285687 10.427632 24 6 0 2.242399 5.340183 9.055292 25 6 0 1.310168 5.907495 8.199259 26 6 0 0.061123 9.664453 2.744140 27 6 0 1.175342 9.353116 1.965873 28 6 0 1.265915 9.842399 0.671860 29 6 0 0.286739 10.640917 0.103428 30 6 0 -0.829758 10.957555 0.870862 31 6 0 -0.920164 10.467483 2.162843 32 1 0 4.075897 11.809012 5.890767 33 1 0 0.774353 12.537241 3.457993 34 1 0 0.973660 7.975177 5.303826 35 1 0 -2.195497 8.928290 4.118795 36 1 0 -2.751203 7.051506 8.938427 37 1 0 -1.057079 6.792518 10.479361 38 1 0 0.584400 5.766272 12.004020 39 1 0 3.171381 4.937421 8.667822 40 1 0 1.505804 5.947193 7.133994 41 1 0 1.965637 8.736297 2.373694 42 1 0 0.400117 11.002514 -0.911419 43 1 0 -1.629018 11.578367 0.483627 44 1 0 -0.935051 11.038184 4.903718 45 1 0 -0.171294 10.052975 6.171618 46 1 0 -0.415681 6.478953 3.655591 47 1 0 -2.191475 6.465242 3.611232 48 1 0 -1.283138 7.386037 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660492 4.226026 4.800454 0.000000 5 N 5.455287 3.837840 5.507727 2.827935 0.000000 6 N 5.987643 5.140852 6.077447 3.061632 1.348120 7 N 7.641801 5.253926 5.409524 4.441312 2.188839 8 N 2.555507 5.214035 7.458495 2.799408 4.384330 9 N 9.343822 12.639401 13.278574 9.056741 10.180392 10 C 7.260425 5.786924 5.977071 4.017459 2.082112 11 C 6.584013 3.949943 5.078397 3.767074 1.345142 12 C 4.072468 2.987841 5.803185 2.416292 1.449838 13 C 4.022175 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978214 5.882758 2.440626 3.840141 15 C 3.723286 3.831177 5.624496 2.928156 5.027475 16 C 1.734116 4.173756 7.184887 2.957815 4.272174 17 C 1.716956 6.252914 9.556497 5.014801 5.939482 18 C 2.539531 6.282322 8.831964 4.117873 5.355611 19 C 8.188708 11.525873 12.374912 8.027704 9.185504 20 C 3.984514 7.575334 9.555448 4.800535 6.068506 21 C 4.696659 8.645516 10.901199 6.118670 7.058907 22 C 6.071682 9.877518 11.715512 7.007302 7.969685 23 C 6.755360 10.156803 11.317379 6.807669 8.011322 24 C 6.293535 9.271123 10.029969 5.656559 7.155885 25 C 4.977568 7.949338 9.075850 4.519058 6.132209 26 C 5.240835 2.369252 3.620467 2.355763 2.961737 27 C 6.417437 3.621003 2.346359 2.650587 3.586587 28 C 7.575755 4.072216 1.343909 4.036258 4.584275 29 C 7.801878 3.615422 2.349614 4.946991 5.053850 30 C 6.868979 2.344340 3.607707 4.795093 4.629260 31 C 5.549115 1.353472 4.062838 3.679113 3.618515 32 H 8.065793 6.861038 6.599511 4.739278 3.123412 33 H 6.731879 3.330265 4.887663 4.255341 2.134242 34 H 4.165472 4.768258 5.749174 0.974504 3.209101 35 H 2.834440 2.249369 6.202215 3.358453 4.122658 36 H 2.452820 7.156060 10.634408 6.078511 6.864842 37 H 4.417725 8.637067 11.407167 6.614205 7.305303 38 H 6.771091 10.732166 12.757572 8.027792 8.818471 39 H 7.120634 9.729088 9.893809 5.846375 7.485973 40 H 4.918537 7.346115 8.078379 3.670558 5.633468 41 H 6.582490 4.511687 2.585894 2.263282 3.717633 42 H 8.834337 4.505982 2.589182 5.989970 6.016209 43 H 7.291886 2.556638 4.508652 5.761188 5.359215 44 H 4.094732 2.295673 6.138690 3.359559 2.079120 45 H 3.531302 3.836650 6.740430 2.705853 2.048156 46 H 4.207406 4.672446 5.544581 2.582481 5.136190 47 H 3.481083 4.401193 6.593683 3.918622 5.940823 48 H 4.619251 3.528183 4.881582 3.307367 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480457 6.441947 0.000000 9 N 9.224544 11.339858 7.628576 0.000000 10 C 1.319566 1.359512 5.768334 10.033110 0.000000 11 C 2.201648 1.320678 5.661083 11.375043 2.088874 12 C 2.435536 3.602604 3.348212 10.005504 3.474997 13 C 3.281334 4.363592 2.969775 10.016378 4.256150 14 C 4.615369 5.856764 2.477443 10.048891 5.712127 15 C 5.708746 6.853079 3.164452 10.350797 6.722562 16 C 4.747930 6.427259 1.301709 8.885663 6.007058 17 C 6.097770 8.073991 2.308075 7.753214 7.414866 18 C 5.302756 7.402012 1.381215 6.860040 6.610608 19 C 8.298173 10.464974 6.488034 1.157928 9.188556 20 C 5.691594 7.916904 2.466481 5.385886 6.925897 21 C 6.609046 8.853576 3.731780 4.830893 7.807800 22 C 7.330624 9.584865 4.877067 3.508256 8.428292 23 C 7.241304 9.463691 5.082467 2.596092 8.246568 24 C 6.413810 8.592444 4.250737 3.508548 7.414125 25 C 5.583028 7.776529 2.869318 4.832098 6.709145 26 C 3.968035 4.256255 4.434174 11.372016 4.565721 27 C 4.310804 4.309648 5.216599 11.584934 4.639560 28 C 5.374717 4.839100 6.565065 12.913625 5.453184 29 C 6.067143 5.297865 7.223615 13.977393 6.132128 30 C 5.829057 5.250605 6.683869 13.809295 6.075743 31 C 4.846794 4.747594 5.348164 12.568919 5.340446 32 H 2.099629 2.152039 6.401082 9.770128 1.080738 33 H 3.229956 2.150799 6.133846 12.303168 3.150019 34 H 3.214920 4.976136 1.978419 8.181291 4.337795 35 H 5.108553 6.101358 3.321217 10.943632 6.142852 36 H 6.974115 8.972905 3.350902 7.706309 8.280231 37 H 6.979361 9.173233 4.068967 5.637106 8.202746 38 H 8.164844 10.402371 5.836393 3.487609 9.234811 39 H 6.665390 8.738811 4.893290 3.488195 7.544909 40 H 5.159922 7.246325 2.520733 5.647888 6.256513 41 H 4.110403 4.391730 4.985091 10.808738 4.448992 42 H 7.003647 6.004567 8.298707 14.987674 6.939958 43 H 6.625838 5.928454 7.431465 14.701736 6.849069 44 H 3.264251 3.971085 4.035041 10.905922 4.128827 45 H 2.521536 4.196621 2.733666 9.136833 3.756203 46 H 5.583376 6.871560 2.968404 9.613050 6.584725 47 H 6.623830 7.853601 3.464569 10.531410 7.699821 48 H 6.029631 6.830793 4.169450 11.308839 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339690 1.550136 0.000000 14 C 4.754986 2.547373 1.559963 0.000000 15 C 5.827256 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956861 2.518793 1.506664 2.483359 17 C 7.216290 4.762567 4.810620 3.914175 4.677919 18 C 6.680954 4.355711 4.268603 3.669743 4.344294 19 C 10.414831 8.933293 8.936885 8.922527 9.254897 20 C 7.408286 5.334118 5.287144 4.936554 5.475467 21 C 8.397403 6.367052 6.524178 6.143348 6.765249 22 C 9.284334 7.446938 7.594041 7.342822 7.879592 23 C 9.285506 7.636711 7.628369 7.536951 7.918391 24 C 8.402854 6.804517 6.607806 6.599982 6.859444 25 C 7.418385 5.607380 5.350822 5.237072 5.548797 26 C 3.205119 2.506571 1.523981 2.531171 3.006482 27 C 3.592936 3.568786 2.536968 3.623757 3.675409 28 C 4.221237 4.698802 3.806976 4.768885 4.683793 29 C 4.521302 5.054431 4.348114 5.121327 5.137410 30 C 4.214097 4.367920 3.843129 4.414490 4.679854 31 C 3.558438 3.090518 2.553828 3.112256 3.643506 32 H 3.132476 4.460901 5.181555 6.618765 7.568365 33 H 1.081515 2.856848 3.537773 4.810474 5.840030 34 H 4.349042 2.645336 1.931025 2.509583 3.071828 35 H 4.876852 2.762378 2.165311 1.092980 2.159899 36 H 8.138782 5.719127 5.868575 4.950109 5.679096 37 H 8.632752 6.514265 6.807177 6.304176 7.042529 38 H 10.123222 8.306624 8.554134 8.274255 8.860672 39 H 8.657817 7.269026 6.956989 7.080242 7.202122 40 H 6.865070 5.126945 4.638923 4.612758 4.771645 41 H 3.906410 3.820734 2.739676 3.875075 3.819053 42 H 5.344943 6.099451 5.431050 6.173116 6.106489 43 H 4.867184 5.044432 4.688196 5.085135 5.397045 44 H 2.736023 1.091208 2.188964 2.810536 4.234356 45 H 3.312022 1.091441 2.178588 2.765477 4.189007 46 H 6.001440 4.198234 2.769887 2.164881 1.091995 47 H 6.785699 4.710392 3.502151 2.169638 1.092015 48 H 5.788082 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155709 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319573 6.777485 27 C 4.886738 7.252576 6.585415 10.596392 7.417763 28 C 6.136788 8.537790 7.935463 11.943672 8.799119 29 C 6.574814 8.974339 8.560616 12.967922 9.573782 30 C 5.854497 8.179357 7.946963 12.750293 9.092484 31 C 4.506596 6.813991 6.585669 11.490536 7.752109 32 H 6.802834 8.040630 7.145058 9.018860 7.253696 33 H 5.688111 7.593664 7.199297 11.311524 8.078153 34 H 2.489306 4.244963 3.229118 7.127219 3.829818 35 H 2.120823 4.259110 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936603 37 H 4.818112 2.734894 2.724664 4.588568 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879615 4.636445 2.673580 3.405811 40 H 3.776287 4.027405 2.685773 4.597580 2.150696 41 H 4.924931 7.180516 6.337260 9.863884 6.984227 42 H 7.639951 10.041082 9.638727 13.993004 10.647195 43 H 6.488302 8.720045 8.631040 13.624675 9.850636 44 H 3.342967 5.069715 4.941468 9.816876 6.063105 45 H 2.571671 3.923349 3.505842 8.053096 4.429529 46 H 2.756883 4.791186 4.174095 8.553873 5.068593 47 H 2.695080 4.494737 4.395844 9.426913 5.581220 48 H 3.437677 5.711748 5.399165 10.229293 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086635 9.048507 7.955370 6.740413 27 C 8.739096 9.657155 9.422633 8.215967 7.123594 28 C 10.121005 11.043042 10.790857 9.565846 8.493949 29 C 10.854807 11.875919 11.752467 10.585757 9.433725 30 C 10.305459 11.423960 11.461802 10.391243 9.153568 31 C 8.942503 10.082154 10.175665 9.154063 7.887091 32 H 8.053718 8.509243 8.218727 7.431130 6.914210 33 H 9.089972 10.064604 10.129377 9.234856 8.168245 34 H 5.155054 6.041609 5.872900 4.756720 3.573804 35 H 6.798205 8.069749 8.394606 7.545756 6.169691 36 H 2.924851 4.245392 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326803 9.130196 8.762004 7.500263 6.509145 42 H 11.934106 12.945620 12.796048 11.609967 10.478161 43 H 11.013438 12.183993 12.307538 11.286108 10.016415 44 H 7.009695 8.170472 8.489858 7.732979 6.498120 45 H 5.364841 6.456178 6.741702 6.029253 4.846758 46 H 6.425388 7.411055 7.280346 6.125273 4.893878 47 H 6.780577 7.934236 8.075924 7.110752 5.798498 48 H 7.825674 8.926516 8.915923 7.805351 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533426 5.463464 6.245042 7.015373 7.070352 33 H 3.044864 3.539190 3.907217 3.884188 3.429552 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022202 4.969741 5.021728 4.065984 36 H 7.287377 8.326565 9.605335 10.008505 9.167049 37 H 8.326585 9.166234 10.530202 11.147914 10.474849 38 H 10.060567 10.676098 12.062219 12.863703 12.365132 39 H 8.191980 8.270348 9.572096 10.686434 10.632202 40 H 5.930931 6.198306 7.549130 8.540845 8.353766 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746502 3.990507 4.917598 4.969242 4.035036 45 H 3.457249 4.471188 5.688343 6.113787 5.417551 46 H 3.347460 3.694227 4.800332 5.516629 5.289995 47 H 4.007617 4.731013 5.656735 5.990200 5.435511 48 H 2.667856 3.178203 3.938755 4.281074 3.911005 31 32 33 34 35 31 C 0.000000 32 H 6.376343 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966554 4.925368 0.000000 35 H 2.796665 7.125225 4.720296 3.515150 0.000000 36 H 7.805777 8.861794 8.518098 5.285650 5.201921 37 H 9.093326 8.518677 9.255030 5.684078 6.805462 38 H 11.009718 9.277776 10.904893 7.065648 8.938846 39 H 9.467687 7.466522 9.520784 5.037302 8.088515 40 H 7.143577 6.520117 7.581342 2.783058 5.628321 41 H 3.371842 5.124897 4.128200 3.185749 4.516334 42 H 3.388286 7.773772 4.646202 6.937074 6.028487 43 H 2.134549 7.863613 3.942396 6.556769 4.534120 44 H 2.799699 5.165080 2.694319 3.631153 2.580015 45 H 4.099134 4.604474 3.798630 2.526108 3.094575 46 H 4.288493 7.319824 6.177222 2.624050 3.062932 47 H 4.442071 8.545883 6.759348 3.893952 2.514804 48 H 3.111711 7.776608 5.647124 3.725488 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257289 8.866618 10.172121 7.449921 5.536335 42 H 11.070716 12.230999 13.937746 11.671637 9.565955 43 H 9.655848 11.097123 13.091949 11.581322 9.260918 44 H 5.955744 7.009163 8.973076 8.261390 6.070428 45 H 4.829076 5.474654 7.277624 6.601015 4.538312 46 H 5.804381 6.861017 8.438267 6.353409 4.009260 47 H 5.388507 6.968871 8.867522 7.527521 5.133040 48 H 6.710703 8.105458 9.918223 8.070861 5.680696 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484829 5.966553 4.506727 0.000000 45 H 4.552399 7.169208 6.066714 1.778070 0.000000 46 H 3.522717 6.479638 6.126790 4.755433 4.377642 47 H 4.895996 6.910684 6.020159 4.915375 4.848560 48 H 3.518291 5.183624 4.622038 4.442277 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921869076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000016 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2259 856. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000064 -0.000002953 -0.000001220 2 9 -0.000000961 -0.000001337 -0.000000300 3 9 0.000000977 0.000002892 0.000000941 4 8 0.000000433 0.000000859 0.000000189 5 7 -0.000002027 0.000000832 0.000000840 6 7 -0.000001990 0.000001221 0.000001125 7 7 -0.000003102 0.000002219 0.000001805 8 7 0.000000685 -0.000000923 -0.000000501 9 7 0.000001333 0.000001264 0.000000179 10 6 -0.000002590 0.000002254 0.000001590 11 6 -0.000002391 0.000001231 0.000001102 12 6 -0.000001487 -0.000000222 0.000000346 13 6 -0.000000068 -0.000000083 0.000000094 14 6 0.000000505 -0.000001102 -0.000000591 15 6 0.000001864 -0.000000848 -0.000000845 16 6 0.000000393 -0.000001494 -0.000000756 17 6 0.000000169 -0.000002655 -0.000001171 18 6 0.000000448 -0.000001483 -0.000000755 19 6 0.000001134 0.000000732 0.000000034 20 6 0.000000573 -0.000000928 -0.000000565 21 6 0.000000167 -0.000001395 -0.000000644 22 6 0.000000275 -0.000000855 -0.000000420 23 6 0.000001001 0.000000207 -0.000000227 24 6 0.000001419 0.000000746 -0.000000172 25 6 0.000001204 0.000000137 -0.000000286 26 6 -0.000000012 0.000000409 0.000000262 27 6 0.000000586 0.000001435 0.000000391 28 6 0.000000608 0.000001840 0.000000528 29 6 0.000000043 0.000001183 0.000000517 30 6 -0.000000400 0.000000122 0.000000105 31 6 -0.000000621 -0.000000135 0.000000006 32 1 -0.000002806 0.000002917 0.000002005 33 1 -0.000002589 0.000000786 0.000001095 34 1 0.000000487 0.000000509 0.000000110 35 1 0.000000114 -0.000001762 -0.000000770 36 1 0.000000023 -0.000003307 -0.000001372 37 1 -0.000000264 -0.000002292 -0.000000859 38 1 0.000000033 -0.000001286 -0.000000523 39 1 0.000001848 0.000001581 0.000000126 40 1 0.000001536 0.000000574 -0.000000192 41 1 0.000000856 0.000001997 0.000000605 42 1 0.000000127 0.000001502 0.000000592 43 1 -0.000000797 -0.000000461 0.000000050 44 1 -0.000001841 -0.000000911 0.000000163 45 1 -0.000001496 -0.000000584 0.000000199 46 1 0.000002293 -0.000000211 -0.000000716 47 1 0.000002301 -0.000001615 -0.000001298 48 1 0.000001941 -0.000000604 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000050 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 86 DE= -3.73D-11 DEPred=-1.79D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00202 0.00289 0.00499 0.00506 Eigenvalues --- 0.00741 0.00894 0.01035 0.01540 0.01651 Eigenvalues --- 0.01709 0.01850 0.01893 0.02002 0.02105 Eigenvalues --- 0.02136 0.02152 0.02155 0.02182 0.02202 Eigenvalues --- 0.02209 0.02213 0.02219 0.02234 0.02249 Eigenvalues --- 0.02268 0.02272 0.02297 0.02371 0.02389 Eigenvalues --- 0.02493 0.02517 0.03262 0.04274 0.04523 Eigenvalues --- 0.04949 0.05071 0.05184 0.05495 0.05575 Eigenvalues --- 0.05664 0.05959 0.06747 0.06965 0.07855 Eigenvalues --- 0.08157 0.08493 0.08719 0.09406 0.12754 Eigenvalues --- 0.14175 0.15376 0.15753 0.15936 0.15941 Eigenvalues --- 0.15985 0.15990 0.15996 0.16004 0.16007 Eigenvalues --- 0.16022 0.16033 0.16350 0.17528 0.18059 Eigenvalues --- 0.18463 0.20051 0.21608 0.21866 0.22086 Eigenvalues --- 0.22306 0.22925 0.23023 0.23562 0.23831 Eigenvalues --- 0.24226 0.24624 0.24845 0.24904 0.25044 Eigenvalues --- 0.25188 0.25329 0.25929 0.26089 0.27839 Eigenvalues --- 0.29354 0.29689 0.30370 0.30741 0.30975 Eigenvalues --- 0.33392 0.33904 0.34525 0.34563 0.34640 Eigenvalues --- 0.34697 0.34753 0.34957 0.35355 0.35485 Eigenvalues --- 0.35497 0.35523 0.35560 0.35594 0.35615 Eigenvalues --- 0.35828 0.35980 0.36164 0.36916 0.38152 Eigenvalues --- 0.38889 0.39104 0.39712 0.42059 0.42524 Eigenvalues --- 0.42795 0.43689 0.45431 0.45765 0.45856 Eigenvalues --- 0.46677 0.46935 0.47219 0.47513 0.48039 Eigenvalues --- 0.48256 0.49792 0.50344 0.51266 0.52193 Eigenvalues --- 0.53450 0.53549 0.54332 0.56109 0.60278 Eigenvalues --- 0.65047 0.68542 1.30135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.78884525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65883649D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 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0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.081856D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947532 6.664971 2 9 0 -2.011433 10.803165 2.889717 3 9 0 2.350521 9.529335 -0.057320 4 8 0 1.107023 8.410680 4.442312 5 7 0 1.134139 11.170770 5.057473 6 7 0 2.182765 10.901516 5.860786 7 7 0 2.701591 12.555787 4.412617 8 7 0 -0.483078 7.355946 6.490679 9 7 0 3.712703 4.224908 12.039300 10 6 0 3.095461 11.756192 5.439158 11 6 0 1.462062 12.153111 4.199055 12 6 0 -0.086754 10.392968 5.137946 13 6 0 -0.044986 9.172821 4.182739 14 6 0 -1.330251 8.307986 4.366146 15 6 0 -1.303603 7.079405 3.446988 16 6 0 -1.463267 7.860866 5.798775 17 6 0 -2.194699 7.255974 8.035855 18 6 0 -0.876006 7.013146 7.769683 19 6 0 2.938084 4.698211 11.320449 20 6 0 0.107468 6.424419 8.696816 21 6 0 -0.142993 6.371976 10.074297 22 6 0 0.779604 5.803763 10.938390 23 6 0 1.975764 5.285703 10.427639 24 6 0 2.242397 5.340187 9.055299 25 6 0 1.310164 5.907488 8.199261 26 6 0 0.061126 9.664452 2.744143 27 6 0 1.175341 9.353114 1.965870 28 6 0 1.265914 9.842406 0.671861 29 6 0 0.286741 10.640934 0.103437 30 6 0 -0.829753 10.957573 0.870875 31 6 0 -0.920159 10.467492 2.162853 32 1 0 4.075918 11.808996 5.890724 33 1 0 0.774326 12.537260 3.458027 34 1 0 0.973660 7.975160 5.303819 35 1 0 -2.195495 8.928289 4.118793 36 1 0 -2.751212 7.051484 8.938416 37 1 0 -1.057084 6.792527 10.479357 38 1 0 0.584399 5.766298 12.004024 39 1 0 3.171380 4.937424 8.667832 40 1 0 1.505799 5.947178 7.133996 41 1 0 1.965633 8.736287 2.373686 42 1 0 0.400119 11.002538 -0.911407 43 1 0 -1.629009 11.578392 0.483647 44 1 0 -0.935044 11.038169 4.903736 45 1 0 -0.171274 10.052953 6.171624 46 1 0 -0.415687 6.478949 3.655578 47 1 0 -2.191481 6.465242 3.611221 48 1 0 -1.283143 7.386040 2.398816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828329 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455298 3.837827 5.507722 2.827941 0.000000 6 N 5.987667 5.140839 6.077418 3.061626 1.348120 7 N 7.641811 5.253903 5.409528 4.441333 2.188839 8 N 2.555507 5.214030 7.458498 2.799409 4.384331 9 N 9.343823 12.639385 13.278580 9.056737 10.180369 10 C 7.260446 5.786906 5.977048 4.017467 2.082112 11 C 6.584015 3.949922 5.078414 3.767096 1.345142 12 C 4.072474 2.987839 5.803185 2.416293 1.449838 13 C 4.022178 2.863012 4.882997 1.405475 2.479374 14 C 2.842632 2.978215 5.882757 2.440625 3.840141 15 C 3.723281 3.831182 5.624496 2.928153 5.027475 16 C 1.734116 4.173754 7.184888 2.957816 4.272178 17 C 1.716956 6.252910 9.556499 5.014805 5.939491 18 C 2.539531 6.282316 8.831968 4.117876 5.355614 19 C 8.188708 11.525858 12.374919 8.027701 9.185484 20 C 3.984514 7.575325 9.555453 4.800537 6.068503 21 C 4.696658 8.645501 10.901202 6.118669 7.058897 22 C 6.071681 9.877501 11.715515 7.007300 7.969670 23 C 6.755360 10.156790 11.317386 6.807668 8.011307 24 C 6.293536 9.271116 10.029979 5.656558 7.155875 25 C 4.977568 7.949334 9.075861 4.519060 6.132206 26 C 5.240835 2.369252 3.620467 2.355764 2.961730 27 C 6.417437 3.621003 2.346359 2.650587 3.586583 28 C 7.575755 4.072216 1.343909 4.036259 4.584267 29 C 7.801877 3.615422 2.349614 4.946992 5.053838 30 C 6.868978 2.344341 3.607707 4.795093 4.629246 31 C 5.549115 1.353472 4.062838 3.679113 3.618503 32 H 8.065819 6.861019 6.599475 4.739281 3.123412 33 H 6.731871 3.330242 4.887706 4.255369 2.134242 34 H 4.165476 4.768257 5.749175 0.974504 3.209106 35 H 2.834441 2.249369 6.202212 3.358453 4.122657 36 H 2.452820 7.156056 10.634410 6.078515 6.864851 37 H 4.417723 8.637049 11.407166 6.614204 7.305292 38 H 6.771090 10.732146 12.757573 8.027789 8.818453 39 H 7.120634 9.729084 9.893822 5.846375 7.485963 40 H 4.918538 7.346117 8.078393 3.670563 5.633471 41 H 6.582491 4.511688 2.585895 2.263282 3.717634 42 H 8.834335 4.505982 2.589182 5.989971 6.016196 43 H 7.291885 2.556638 4.508652 5.761188 5.359200 44 H 4.094728 2.295672 6.138696 3.359560 2.079119 45 H 3.531318 3.836654 6.740428 2.705850 2.048157 46 H 4.207403 4.672450 5.544581 2.582476 5.136191 47 H 3.481076 4.401199 6.593682 3.918618 5.940823 48 H 4.619247 3.528191 4.881581 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480464 6.441956 0.000000 9 N 9.224524 11.339849 7.628576 0.000000 10 C 1.319566 1.359512 5.768345 10.033100 0.000000 11 C 2.201648 1.320678 5.661087 11.375027 2.088874 12 C 2.435537 3.602604 3.348203 10.005475 3.474997 13 C 3.281327 4.363598 2.969773 10.016368 4.256149 14 C 4.615370 5.856767 2.477443 10.048891 5.712129 15 C 5.708740 6.853084 3.164457 10.350812 6.722562 16 C 4.747941 6.427266 1.301709 8.885663 6.007070 17 C 6.097794 8.074003 2.308075 7.753214 7.414890 18 C 5.302771 7.402023 1.381215 6.860040 6.610626 19 C 8.298157 10.464969 6.488033 1.157928 9.188550 20 C 5.691601 7.916913 2.466481 5.385886 6.925911 21 C 6.609051 8.853575 3.731779 4.830893 7.807809 22 C 7.330621 9.584861 4.877066 3.508256 8.428295 23 C 7.241295 9.463690 5.082466 2.596092 8.246569 24 C 6.413801 8.592452 4.250737 3.508548 7.414129 25 C 5.583029 7.776542 2.869320 4.832098 6.709157 26 C 3.968016 4.256252 4.434173 11.372010 4.565707 27 C 4.310780 4.309654 5.216601 11.584934 4.639544 28 C 5.374689 4.839097 6.565067 12.913626 5.453159 29 C 6.067115 5.297848 7.223616 13.977390 6.132098 30 C 5.829032 5.250582 6.683868 13.809286 6.075714 31 C 4.846775 4.747577 5.348162 12.568909 5.340424 32 H 2.099629 2.152039 6.401097 9.770123 1.080738 33 H 3.229956 2.150799 6.133846 12.303151 3.150019 34 H 3.214919 4.976155 1.978421 8.181287 4.337806 35 H 5.108554 6.101354 3.321217 10.943630 6.142851 36 H 6.974144 8.972918 3.350902 7.706310 8.280258 37 H 6.979370 9.173229 4.068965 5.637106 8.202756 38 H 8.164840 10.402362 5.836391 3.487609 9.234811 39 H 6.665377 8.738821 4.893292 3.488196 7.544911 40 H 5.159924 7.246346 2.520737 5.647888 6.256528 41 H 4.110381 4.391748 4.985094 10.808742 4.448984 42 H 7.003616 6.004548 8.298708 14.987672 6.939924 43 H 6.625814 5.928423 7.431463 14.701725 6.849038 44 H 3.264254 3.971080 4.035025 10.905886 4.128826 45 H 2.521543 4.196621 2.733655 9.136795 3.756206 46 H 5.583368 6.871571 2.968410 9.613069 6.584726 47 H 6.623828 7.853605 3.464574 10.531429 7.699822 48 H 6.029621 6.830796 4.169454 11.308853 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827263 3.914045 2.551046 1.534591 0.000000 16 C 5.435073 2.956860 2.518793 1.506664 2.483360 17 C 7.216293 4.762567 4.810621 3.914175 4.677919 18 C 6.680956 4.355703 4.268601 3.669743 4.344297 19 C 10.414818 8.933266 8.936876 8.922527 9.254911 20 C 7.408285 5.334104 5.287140 4.936554 5.475474 21 C 8.397392 6.367033 6.524170 6.143347 6.765256 22 C 9.284320 7.446914 7.594032 7.342821 7.879601 23 C 9.285496 7.636687 7.628361 7.536951 7.918403 24 C 8.402854 6.804498 6.607802 6.599985 6.859456 25 C 7.418391 5.607366 5.350821 5.237075 5.548807 26 C 3.205123 2.506570 1.523981 2.531170 3.006483 27 C 3.592952 3.568787 2.536969 3.623756 3.675408 28 C 4.221248 4.698802 3.806976 4.768884 4.683793 29 C 4.521299 5.054430 4.348114 5.121327 5.137413 30 C 4.214084 4.367919 3.843129 4.414491 4.679858 31 C 3.558427 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460902 5.181552 6.618767 7.568362 33 H 1.081515 2.856847 3.537786 4.810477 5.840042 34 H 4.349059 2.645333 1.931024 2.509584 3.071827 35 H 4.876847 2.762380 2.165311 1.092980 2.159899 36 H 8.138784 5.719128 5.868577 4.950109 5.679096 37 H 8.632737 6.514245 6.807168 6.304172 7.042533 38 H 10.123202 8.306597 8.554124 8.274252 8.860681 39 H 8.657821 7.269009 6.956986 7.080245 7.202136 40 H 6.865085 5.126938 4.638925 4.612764 4.771656 41 H 3.906436 3.820735 2.739676 3.875074 3.819050 42 H 5.344939 6.099450 5.431050 6.173116 6.106492 43 H 4.867163 5.044430 4.688196 5.085136 5.397051 44 H 2.736016 1.091208 2.188963 2.810532 4.234354 45 H 3.312020 1.091441 2.178588 2.765482 4.189009 46 H 6.001452 4.198232 2.769886 2.164881 1.091995 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788089 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939365 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758792 10.319567 6.777484 27 C 4.886739 7.252577 6.585417 10.596392 7.417765 28 C 6.136789 8.537791 7.935465 11.943673 8.799121 29 C 6.574814 8.974338 8.560616 12.967919 9.573782 30 C 5.854497 8.179355 7.946961 12.750286 9.092481 31 C 4.506595 6.813989 6.585666 11.490527 7.752105 32 H 6.802848 8.040661 7.145082 9.018860 7.253717 33 H 5.688109 7.593656 7.199292 11.311509 8.078146 34 H 2.489309 4.244968 3.229121 7.127215 3.829820 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734895 2.724664 4.588568 2.160818 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636445 2.673580 3.405811 40 H 3.776290 4.027404 2.685774 4.597580 2.150696 41 H 4.924932 7.180519 6.337264 9.863889 6.984232 42 H 7.639951 10.041082 9.638727 13.993002 10.647196 43 H 6.488301 8.720043 8.631037 13.624665 9.850631 44 H 3.342958 5.069704 4.941451 9.816842 6.063083 45 H 2.571674 3.923353 3.505833 8.053060 4.429510 46 H 2.756884 4.791187 4.174101 8.553891 5.068604 47 H 2.695080 4.494736 4.395848 9.426931 5.581228 48 H 3.437677 5.711747 5.399168 10.229307 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086628 9.048503 7.955369 6.740415 27 C 8.739095 9.657153 9.422635 8.215972 7.123600 28 C 10.121003 11.043041 10.790859 9.565852 8.493956 29 C 10.854802 11.875914 11.752465 10.585761 9.433730 30 C 10.305451 11.423950 11.461796 10.391242 9.153569 31 C 8.942493 10.082143 10.175657 9.154061 7.887090 32 H 8.053737 8.509256 8.218734 7.431139 6.914226 33 H 9.089953 10.064584 10.129365 9.234855 8.168250 34 H 5.155054 6.041607 5.872898 4.756719 3.573806 35 H 6.798201 8.069745 8.394604 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326806 9.130199 8.762009 7.500270 6.509153 42 H 11.934101 12.945616 12.796048 11.609971 10.478167 43 H 11.013427 12.183981 12.307530 11.286106 10.016416 44 H 7.009665 8.170438 8.489827 7.732955 6.498101 45 H 5.364817 6.456148 6.741670 6.029225 4.846736 46 H 6.425399 7.411069 7.280363 6.125289 4.893892 47 H 6.780586 7.934249 8.075940 7.110767 5.798510 48 H 7.825680 8.926525 8.915934 7.805364 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533407 5.463440 6.245009 7.015335 7.070318 33 H 3.044883 3.539227 3.907252 3.884207 3.429553 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287377 8.326566 9.605336 10.008504 9.167047 37 H 8.326577 9.166230 10.530197 11.147906 10.474837 38 H 10.060558 10.676095 12.062216 12.863695 12.365119 39 H 8.191982 8.270355 9.572105 10.686441 10.632205 40 H 5.930938 6.198317 7.549142 8.540855 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969247 4.035040 45 H 3.457249 4.471186 5.688341 6.113786 5.417551 46 H 3.347461 3.694227 4.800333 5.516633 5.290000 47 H 4.007618 4.731012 5.656735 5.990203 5.435516 48 H 2.667858 3.178201 3.938755 4.281078 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376318 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966563 4.925387 0.000000 35 H 2.796663 7.125224 4.720288 3.515151 0.000000 36 H 7.805774 8.861830 8.518088 5.285655 5.201921 37 H 9.093313 8.518698 9.255004 5.684078 6.805456 38 H 11.009704 9.277788 10.904865 7.065646 8.938841 39 H 9.467687 7.466526 9.520790 5.037300 8.088517 40 H 7.143583 6.520134 7.581358 2.783062 5.628326 41 H 3.371842 5.124880 4.128245 3.185750 4.516331 42 H 3.388286 7.773729 4.646220 6.937074 6.028485 43 H 2.134549 7.863578 3.942383 6.556769 4.534119 44 H 2.799702 5.165080 2.694308 3.631148 2.580012 45 H 4.099136 4.604479 3.798624 2.526101 3.094585 46 H 4.288496 7.319822 6.177240 2.624049 3.062932 47 H 4.442075 8.545883 6.759355 3.893952 2.514805 48 H 3.111717 7.776598 5.647138 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866619 10.172122 7.449930 5.536347 42 H 11.070715 12.230991 13.937738 11.671646 9.565966 43 H 9.655845 11.097108 13.091933 11.581324 9.260925 44 H 5.955734 7.009131 8.973039 8.261369 6.070417 45 H 4.829082 5.474633 7.277593 6.600987 4.538296 46 H 5.804381 6.861025 8.438281 6.353427 4.009274 47 H 5.388504 6.968878 8.867535 7.527538 5.133051 48 H 6.710702 8.105461 9.918231 8.070877 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506730 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522714 6.479642 6.126795 4.755430 4.377640 47 H 4.895992 6.910688 6.020165 4.915372 4.848563 48 H 3.518287 5.183628 4.622046 4.442278 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924443689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000023 -0.000005 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2568 463. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000010 -0.000002939 -0.000001206 2 9 -0.000001067 -0.000001290 -0.000000304 3 9 0.000001088 0.000002878 0.000000876 4 8 0.000000329 0.000000916 0.000000344 5 7 -0.000001888 0.000000636 0.000000942 6 7 -0.000002354 0.000001773 0.000001265 7 7 -0.000002722 0.000002338 0.000001571 8 7 0.000000683 -0.000000870 -0.000000565 9 7 0.000001304 0.000001207 0.000000164 10 6 -0.000002568 0.000001947 0.000001725 11 6 -0.000002738 0.000000960 0.000001180 12 6 -0.000001246 -0.000000162 0.000000292 13 6 -0.000000060 0.000000020 -0.000000132 14 6 0.000000463 -0.000001106 -0.000000649 15 6 0.000001840 -0.000000901 -0.000000929 16 6 0.000000406 -0.000001525 -0.000000748 17 6 0.000000180 -0.000002606 -0.000001110 18 6 0.000000444 -0.000001496 -0.000000785 19 6 0.000001219 0.000000716 0.000000077 20 6 0.000000638 -0.000000909 -0.000000566 21 6 0.000000179 -0.000001419 -0.000000648 22 6 0.000000254 -0.000000869 -0.000000387 23 6 0.000000913 0.000000231 -0.000000194 24 6 0.000001432 0.000000735 -0.000000233 25 6 0.000001181 0.000000207 -0.000000306 26 6 0.000000014 0.000000427 0.000000049 27 6 0.000000286 0.000001568 0.000000644 28 6 0.000000573 0.000001830 0.000000633 29 6 0.000000016 0.000001169 0.000000452 30 6 -0.000000546 0.000000107 0.000000236 31 6 -0.000000162 -0.000000413 0.000000031 32 1 -0.000002787 0.000002972 0.000002021 33 1 -0.000002582 0.000000828 0.000001017 34 1 0.000000595 0.000000515 0.000000050 35 1 0.000000136 -0.000001835 -0.000000708 36 1 0.000000023 -0.000003298 -0.000001367 37 1 -0.000000274 -0.000002291 -0.000000866 38 1 0.000000042 -0.000001313 -0.000000542 39 1 0.000001858 0.000001565 0.000000136 40 1 0.000001530 0.000000587 -0.000000168 41 1 0.000000878 0.000002034 0.000000584 42 1 0.000000125 0.000001505 0.000000549 43 1 -0.000000822 -0.000000464 0.000000014 44 1 -0.000001804 -0.000000945 0.000000195 45 1 -0.000001510 -0.000000568 0.000000144 46 1 0.000002252 -0.000000205 -0.000000711 47 1 0.000002294 -0.000001621 -0.000001313 48 1 0.000001943 -0.000000626 -0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000081 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 87 DE= -2.73D-12 DEPred=-1.08D-11 R= 2.52D-01 Trust test= 2.52D-01 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00144 0.00196 0.00309 0.00463 0.00627 Eigenvalues --- 0.00730 0.00852 0.00983 0.01415 0.01653 Eigenvalues --- 0.01699 0.01845 0.01884 0.02006 0.02103 Eigenvalues --- 0.02139 0.02152 0.02158 0.02185 0.02203 Eigenvalues --- 0.02209 0.02211 0.02219 0.02234 0.02245 Eigenvalues --- 0.02269 0.02271 0.02293 0.02330 0.02391 Eigenvalues --- 0.02494 0.02755 0.03379 0.04343 0.04535 Eigenvalues --- 0.04949 0.05112 0.05183 0.05520 0.05578 Eigenvalues --- 0.05663 0.05991 0.06775 0.06889 0.07949 Eigenvalues --- 0.08333 0.08513 0.08759 0.09405 0.12781 Eigenvalues --- 0.14722 0.15400 0.15744 0.15930 0.15943 Eigenvalues --- 0.15986 0.15990 0.15996 0.16004 0.16008 Eigenvalues --- 0.16019 0.16033 0.16437 0.17550 0.18022 Eigenvalues --- 0.18613 0.19979 0.21830 0.21956 0.22143 Eigenvalues --- 0.22330 0.22940 0.23036 0.23543 0.23870 Eigenvalues --- 0.24274 0.24635 0.24854 0.24911 0.25059 Eigenvalues --- 0.25179 0.25375 0.25929 0.26119 0.27901 Eigenvalues --- 0.29360 0.30036 0.30434 0.30886 0.31332 Eigenvalues --- 0.33431 0.33951 0.34513 0.34578 0.34625 Eigenvalues --- 0.34697 0.34802 0.34970 0.35340 0.35488 Eigenvalues --- 0.35498 0.35524 0.35563 0.35595 0.35713 Eigenvalues --- 0.35876 0.35984 0.36197 0.36912 0.38177 Eigenvalues --- 0.38902 0.39209 0.39800 0.42145 0.42529 Eigenvalues --- 0.42871 0.43848 0.45636 0.45831 0.45910 Eigenvalues --- 0.46789 0.46983 0.47264 0.47498 0.48051 Eigenvalues --- 0.48369 0.50009 0.50647 0.51589 0.52374 Eigenvalues --- 0.53473 0.53676 0.54446 0.56300 0.60276 Eigenvalues --- 0.65377 0.68598 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.40322682D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43970814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.392878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947602 6.665003 2 9 0 -2.011454 10.803138 2.889679 3 9 0 2.350543 9.529326 -0.057303 4 8 0 1.107029 8.410728 4.442336 5 7 0 1.134109 11.170808 5.057474 6 7 0 2.182705 10.901590 5.860838 7 7 0 2.701586 12.555793 4.412611 8 7 0 -0.483071 7.355955 6.490685 9 7 0 3.712685 4.224793 12.039254 10 6 0 3.095419 11.756243 5.439202 11 6 0 1.462064 12.153109 4.199022 12 6 0 -0.086783 10.393004 5.137933 13 6 0 -0.044991 9.172844 4.182743 14 6 0 -1.330244 8.307991 4.366153 15 6 0 -1.303570 7.079398 3.447013 16 6 0 -1.463258 7.860890 5.798788 17 6 0 -2.194675 7.256040 8.035884 18 6 0 -0.875991 7.013177 7.769697 19 6 0 2.938071 4.698123 11.320415 20 6 0 0.107478 6.424425 8.696819 21 6 0 -0.142971 6.371982 10.074303 22 6 0 0.779619 5.803740 10.938384 23 6 0 1.975760 5.285649 10.427618 24 6 0 2.242381 5.340134 9.055275 25 6 0 1.310155 5.907465 8.199250 26 6 0 0.061124 9.664455 2.744140 27 6 0 1.175350 9.353122 1.965881 28 6 0 1.265925 9.842393 0.671864 29 6 0 0.286743 10.640895 0.103420 30 6 0 -0.829761 10.957530 0.870844 31 6 0 -0.920168 10.467471 2.162830 32 1 0 4.075859 11.809066 5.890802 33 1 0 0.774354 12.537225 3.457953 34 1 0 0.973662 7.975197 5.303837 35 1 0 -2.195496 8.928277 4.118787 36 1 0 -2.751182 7.051572 8.938453 37 1 0 -1.057047 6.792555 10.479373 38 1 0 0.584423 5.766274 12.004020 39 1 0 3.171350 4.937348 8.667797 40 1 0 1.505780 5.947154 7.133983 41 1 0 1.965648 8.736314 2.373713 42 1 0 0.400123 11.002483 -0.911431 43 1 0 -1.629024 11.578330 0.483599 44 1 0 -0.935073 11.038197 4.903702 45 1 0 -0.171319 10.053002 6.171614 46 1 0 -0.415646 6.478959 3.655615 47 1 0 -2.191439 6.465222 3.611251 48 1 0 -1.283112 7.386020 2.398837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828317 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660482 4.226027 4.800452 0.000000 5 N 5.455249 3.837848 5.507732 2.827927 0.000000 6 N 5.987595 5.140860 6.077472 3.061637 1.348120 7 N 7.641763 5.253938 5.409516 4.441290 2.188839 8 N 2.555508 5.214045 7.458489 2.799410 4.384344 9 N 9.343823 12.639426 13.278561 9.056747 10.180444 10 C 7.260380 5.786936 5.977087 4.017450 2.082112 11 C 6.583980 3.949953 5.078379 3.767050 1.345143 12 C 4.072434 2.987844 5.803187 2.416291 1.449838 13 C 4.022160 2.863014 4.882996 1.405474 2.479372 14 C 2.842635 2.978217 5.882756 2.440627 3.840141 15 C 3.723310 3.831182 5.624493 2.928156 5.027474 16 C 1.734116 4.173758 7.184884 2.957813 4.272168 17 C 1.716956 6.252910 9.556490 5.014792 5.939456 18 C 2.539532 6.282328 8.831956 4.117869 5.355610 19 C 8.188708 11.525897 12.374901 8.027709 9.185552 20 C 3.984514 7.575347 9.555439 4.800534 6.068522 21 C 4.696661 8.645530 10.901186 6.118663 7.058912 22 C 6.071683 9.877535 11.715499 7.007298 7.969704 23 C 6.755360 10.156824 11.317368 6.807673 8.011362 24 C 6.293534 9.271143 10.029961 5.656570 7.155938 25 C 4.977566 7.949355 9.075844 4.519069 6.132253 26 C 5.240825 2.369253 3.620467 2.355763 2.961740 27 C 6.417429 3.621003 2.346359 2.650585 3.586590 28 C 7.575750 4.072217 1.343909 4.036257 4.584281 29 C 7.801872 3.615421 2.349614 4.946990 5.053858 30 C 6.868972 2.344340 3.607708 4.795092 4.629269 31 C 5.549106 1.353472 4.062838 3.679112 3.618522 32 H 8.065743 6.861049 6.599536 4.739272 3.123412 33 H 6.731853 3.330273 4.887622 4.255310 2.134242 34 H 4.165461 4.768262 5.749168 0.974504 3.209107 35 H 2.834438 2.249374 6.202214 3.358454 4.122663 36 H 2.452820 7.156054 10.634401 6.078500 6.864808 37 H 4.417727 8.637078 11.407152 6.614191 7.305290 38 H 6.771093 10.732184 12.757556 8.027784 8.818483 39 H 7.120632 9.729110 9.893804 5.846393 7.486041 40 H 4.918534 7.346130 8.078377 3.670581 5.633524 41 H 6.582483 4.511687 2.585894 2.263280 3.717633 42 H 8.834332 4.505982 2.589182 5.989969 6.016218 43 H 7.291879 2.556638 4.508652 5.761188 5.359226 44 H 4.094699 2.295678 6.138692 3.359558 2.079121 45 H 3.531257 3.836652 6.740433 2.705853 2.048156 46 H 4.207432 4.672449 5.544573 2.582479 5.136184 47 H 3.481120 4.401201 6.593680 3.918620 5.940822 48 H 4.619271 3.528187 4.881581 3.307369 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480469 6.441953 0.000000 9 N 9.224602 11.339910 7.628575 0.000000 10 C 1.319566 1.359512 5.768340 10.033167 0.000000 11 C 2.201648 1.320678 5.661092 11.375092 2.088874 12 C 2.435535 3.602604 3.348231 10.005549 3.474996 13 C 3.281340 4.363584 2.969781 10.016392 4.256149 14 C 4.615372 5.856760 2.477440 10.048886 5.712125 15 C 5.708749 6.853069 3.164434 10.350758 6.722559 16 C 4.747921 6.427249 1.301709 8.885662 6.007047 17 C 6.097730 8.073962 2.308075 7.753214 7.414828 18 C 5.302747 7.402005 1.381215 6.860040 6.610596 19 C 8.298226 10.465020 6.488033 1.157928 9.188606 20 C 5.691605 7.916913 2.466480 5.385886 6.925904 21 C 6.609040 8.853574 3.731781 4.830894 7.807791 22 C 7.330634 9.584878 4.877067 3.508257 8.428299 23 C 7.241346 9.463727 5.082466 2.596092 8.246606 24 C 6.413875 8.592493 4.250735 3.508548 7.414183 25 C 5.583081 7.776566 2.869317 4.832097 6.709190 26 C 3.968049 4.256250 4.434176 11.372025 4.565728 27 C 4.310824 4.309638 5.216597 11.584933 4.639570 28 C 5.374741 4.839096 6.565062 12.913622 5.453199 29 C 6.067166 5.297870 7.223614 13.977396 6.132147 30 C 5.829075 5.250616 6.683872 13.809306 6.075761 31 C 4.846808 4.747600 5.348169 12.568934 5.340458 32 H 2.099629 2.152040 6.401086 9.770187 1.080738 33 H 3.229956 2.150800 6.133853 12.303213 3.150020 34 H 3.214936 4.976129 1.978419 8.181297 4.337797 35 H 5.108557 6.101362 3.321219 10.943635 6.142855 36 H 6.974066 8.972869 3.350902 7.706310 8.280183 37 H 6.979329 9.173213 4.068968 5.637107 8.202713 38 H 8.164843 10.402377 5.836393 3.487610 9.234807 39 H 6.665480 8.738878 4.893288 3.488195 7.544993 40 H 5.159996 7.246373 2.520730 5.647888 6.256576 41 H 4.110423 4.391712 4.985085 10.808730 4.448997 42 H 7.003671 6.004575 8.298705 14.987674 6.939979 43 H 6.625855 5.928470 7.431470 14.701752 6.849089 44 H 3.264247 3.971090 4.035062 10.905972 4.128827 45 H 2.521530 4.196623 2.733690 9.136887 3.756200 46 H 5.583377 6.871542 2.968382 9.613001 6.584715 47 H 6.623831 7.853593 3.464544 10.531355 7.699816 48 H 6.029641 6.830788 4.169435 11.308801 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339679 1.550137 0.000000 14 C 4.754982 2.547375 1.559964 0.000000 15 C 5.827246 3.914047 2.551047 1.534591 0.000000 16 C 5.435062 2.956858 2.518791 1.506664 2.483360 17 C 7.216268 4.762548 4.810610 3.914174 4.677927 18 C 6.680952 4.355716 4.268602 3.669741 4.344284 19 C 10.414876 8.933335 8.936898 8.922523 9.254861 20 C 7.408300 5.334138 5.287149 4.936551 5.475447 21 C 8.397409 6.367065 6.524178 6.143347 6.765235 22 C 9.284353 7.446960 7.594045 7.342820 7.879570 23 C 9.285542 7.636748 7.628380 7.536947 7.918358 24 C 8.402900 6.804562 6.607822 6.599977 6.859404 25 C 7.418421 5.607420 5.350836 5.237066 5.548761 26 C 3.205107 2.506572 1.523981 2.531171 3.006483 27 C 3.592916 3.568788 2.536968 3.623756 3.675407 28 C 4.221223 4.698805 3.806976 4.768884 4.683791 29 C 4.521297 5.054434 4.348114 5.121327 5.137409 30 C 4.214100 4.367924 3.843129 4.414491 4.679856 31 C 3.558439 3.090521 2.553829 3.112258 3.643509 32 H 3.132476 4.460900 5.181556 6.618763 7.568363 33 H 1.081515 2.856848 3.537755 4.810467 5.840014 34 H 4.349034 2.645347 1.931027 2.509579 3.071814 35 H 4.876857 2.762382 2.165313 1.092980 2.159899 36 H 8.138754 5.719103 5.868564 4.950109 5.679108 37 H 8.632744 6.514263 6.807172 6.304176 7.042524 38 H 10.123236 8.306641 8.554136 8.274254 8.860653 39 H 8.657876 7.269082 6.957010 7.080235 7.202075 40 H 6.865113 5.126992 4.638942 4.612750 4.771601 41 H 3.906385 3.820735 2.739675 3.875073 3.819049 42 H 5.344940 6.099455 5.431050 6.173115 6.106488 43 H 4.867193 5.044436 4.688197 5.085136 5.397048 44 H 2.736032 1.091207 2.188965 2.810542 4.234362 45 H 3.312025 1.091441 2.178588 2.765476 4.189005 46 H 6.001421 4.198233 2.769885 2.164882 1.091995 47 H 6.785692 4.710393 3.502151 2.169638 1.092015 48 H 5.788074 4.239788 2.812118 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024268 2.501931 3.721212 1.401048 22 C 5.973090 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539917 4.939365 3.765107 2.454999 2.421155 25 C 4.155707 3.758880 2.487238 3.722135 1.400448 26 C 3.861018 6.236316 5.758792 10.319581 6.777487 27 C 4.886735 7.252568 6.585410 10.596391 7.417759 28 C 6.136786 8.537784 7.935458 11.943668 8.799115 29 C 6.574812 8.974333 8.560613 12.967924 9.573781 30 C 5.854497 8.179353 7.946964 12.750304 9.092489 31 C 4.506596 6.813987 6.585671 11.490550 7.752116 32 H 6.802821 8.040585 7.145041 9.018911 7.253699 33 H 5.688104 7.593649 7.199298 11.311565 8.078167 34 H 2.489301 4.244953 3.229112 7.127224 3.829817 35 H 2.120823 4.259110 4.328723 9.803629 5.703625 36 H 3.488730 1.079879 2.209933 6.601520 2.936603 37 H 4.818114 2.734896 2.724665 4.588569 2.160818 38 H 6.861874 5.068421 4.649416 2.673559 3.405615 39 H 6.185297 5.879615 4.636445 2.673580 3.405811 40 H 3.776283 4.027403 2.685772 4.597580 2.150696 41 H 4.924927 7.180507 6.337252 9.863877 6.984218 42 H 7.639950 10.041078 9.638724 13.993004 10.647193 43 H 6.488303 8.720043 8.631043 13.624690 9.850643 44 H 3.342968 5.069701 4.941478 9.816923 6.063130 45 H 2.571664 3.923323 3.505847 8.053147 4.429555 46 H 2.756885 4.791196 4.174084 8.553827 5.068568 47 H 2.695080 4.494750 4.395831 9.426861 5.581190 48 H 3.437677 5.711754 5.399157 10.229258 6.520965 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086637 9.048514 7.955380 6.740421 27 C 8.739088 9.657148 9.422631 8.215968 7.123595 28 C 10.120998 11.043036 10.790853 9.565845 8.493948 29 C 10.854804 11.875918 11.752468 10.585760 9.433727 30 C 10.305464 11.423966 11.461811 10.391252 9.153575 31 C 8.942509 10.082163 10.175677 9.154076 7.887101 32 H 8.053700 8.509243 8.218764 7.431192 6.914256 33 H 9.089983 10.064626 10.129411 9.234893 8.168274 34 H 5.155047 6.041605 5.872904 4.756732 3.573816 35 H 6.798210 8.069754 8.394609 7.545756 6.169690 36 H 2.924852 4.245393 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326790 9.130183 8.761996 7.500260 6.509143 42 H 11.934103 12.945619 12.796048 11.609967 10.478161 43 H 11.013447 12.184005 12.307551 11.286120 10.016424 44 H 7.009714 8.170501 8.489900 7.733026 6.498161 45 H 5.364857 6.456206 6.741748 6.029310 4.846808 46 H 6.425368 7.411026 7.280305 6.125224 4.893835 47 H 6.780557 7.934205 8.075877 7.110695 5.798447 48 H 7.825661 8.926496 8.915892 7.805314 6.523492 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533437 5.463480 6.245065 7.015398 7.070374 33 H 3.044837 3.539151 3.907180 3.884163 3.429541 34 H 3.199745 3.616808 5.002700 5.884058 5.638978 35 H 2.742982 4.022201 4.969741 5.021728 4.065986 36 H 7.287368 8.326556 9.605328 10.008498 9.167043 37 H 8.326581 9.166223 10.530192 11.147910 10.474851 38 H 10.060568 10.676090 12.062211 12.863702 12.365139 39 H 8.191993 8.270354 9.572098 10.686438 10.632213 40 H 5.930942 6.198313 7.549132 8.540848 8.353773 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410215 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990508 4.917601 4.969245 4.035040 45 H 3.457249 4.471190 5.688346 6.113790 5.417553 46 H 3.347459 3.694222 4.800326 5.516625 5.289994 47 H 4.007620 4.731012 5.656734 5.990201 5.435516 48 H 2.667860 3.178203 3.938755 4.281074 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376358 0.000000 33 H 2.971975 4.165201 0.000000 34 H 4.434405 4.966558 4.925354 0.000000 35 H 2.796668 7.125228 4.720299 3.515148 0.000000 36 H 7.805770 8.861738 8.518080 5.285639 5.201921 37 H 9.093329 8.518632 9.255032 5.684065 6.805470 38 H 11.009726 9.277764 10.904913 7.065642 8.938853 39 H 9.467702 7.466616 9.520830 5.037319 8.088513 40 H 7.143588 6.520185 7.581374 2.783081 5.628316 41 H 3.371841 5.124910 4.128158 3.185743 4.516333 42 H 3.388286 7.773800 4.646180 6.937071 6.028488 43 H 2.134549 7.863636 3.942396 6.556770 4.534123 44 H 2.799702 5.165079 2.694331 3.631163 2.580024 45 H 4.099136 4.604469 3.798635 2.526122 3.094576 46 H 4.288493 7.319816 6.177197 2.624031 3.062932 47 H 4.442077 8.545878 6.759338 3.893936 2.514805 48 H 3.111715 7.776614 5.647107 3.725478 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753691 4.298188 4.959725 2.479197 0.000000 41 H 8.257279 8.866601 10.172105 7.449923 5.536340 42 H 11.070710 12.230995 13.937744 11.671639 9.565956 43 H 9.655844 11.097130 13.091961 11.581335 9.260926 44 H 5.955723 7.009170 8.973101 8.261445 6.070472 45 H 4.829044 5.474652 7.277646 6.601082 4.538370 46 H 5.804395 6.861007 8.438242 6.353351 4.009207 47 H 5.388525 6.968866 8.867497 7.527454 5.132978 48 H 6.710713 8.105453 9.918205 8.070817 5.680657 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484830 5.966556 4.506731 0.000000 45 H 4.552400 7.169211 6.066716 1.778069 0.000000 46 H 3.522709 6.479633 6.126789 4.755436 4.377639 47 H 4.895991 6.910686 6.020165 4.915382 4.848557 48 H 3.518291 5.183624 4.622040 4.442283 4.752128 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722490 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921050337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000064 0.000022 -0.000019 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2586 452. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000202 -0.000002976 -0.000001331 2 9 -0.000000728 -0.000001416 -0.000000228 3 9 0.000001226 0.000002861 0.000000719 4 8 0.000000839 0.000000398 0.000000267 5 7 -0.000001936 0.000001177 0.000000784 6 7 -0.000001637 0.000000746 0.000000760 7 7 -0.000002755 0.000001759 0.000001711 8 7 0.000000298 -0.000000812 -0.000000490 9 7 0.000001028 0.000001400 -0.000000044 10 6 -0.000002896 0.000002910 0.000001922 11 6 -0.000002804 0.000001163 0.000001528 12 6 -0.000001644 -0.000000795 0.000000196 13 6 -0.000000611 0.000000430 0.000000091 14 6 0.000000947 -0.000001001 -0.000000528 15 6 0.000001771 -0.000000670 -0.000000649 16 6 0.000000597 -0.000001810 -0.000000660 17 6 -0.000000020 -0.000002679 -0.000001082 18 6 0.000000535 -0.000001538 -0.000000770 19 6 0.000001547 0.000000615 0.000000328 20 6 0.000000676 -0.000000952 -0.000000484 21 6 0.000000209 -0.000001470 -0.000000756 22 6 0.000000446 -0.000000891 -0.000000640 23 6 0.000000806 0.000000249 -0.000000309 24 6 0.000001231 0.000000800 0.000000025 25 6 0.000001209 0.000000163 -0.000000229 26 6 -0.000000140 0.000000387 0.000000115 27 6 0.000000909 0.000001296 0.000000241 28 6 0.000000018 0.000001904 0.000001058 29 6 0.000000344 0.000001268 0.000000152 30 6 -0.000000229 0.000000032 0.000000225 31 6 -0.000000969 -0.000000148 0.000000214 32 1 -0.000002788 0.000002939 0.000001934 33 1 -0.000002489 0.000000899 0.000000993 34 1 0.000000343 0.000000704 0.000000081 35 1 0.000000047 -0.000001539 -0.000000848 36 1 0.000000086 -0.000003292 -0.000001358 37 1 -0.000000301 -0.000002264 -0.000000833 38 1 0.000000056 -0.000001302 -0.000000486 39 1 0.000001863 0.000001578 0.000000143 40 1 0.000001551 0.000000571 -0.000000224 41 1 0.000000781 0.000002082 0.000000549 42 1 0.000000083 0.000001486 0.000000664 43 1 -0.000000843 -0.000000457 0.000000055 44 1 -0.000002019 -0.000000795 -0.000000041 45 1 -0.000001384 -0.000000508 0.000000224 46 1 0.000002294 -0.000000182 -0.000000738 47 1 0.000002262 -0.000001658 -0.000001342 48 1 0.000001988 -0.000000661 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000123 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 38 51 58 72 88 DE= 5.96D-11 DEPred=-4.39D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00203 0.00291 0.00398 0.00525 Eigenvalues --- 0.00727 0.00918 0.01041 0.01466 0.01650 Eigenvalues --- 0.01682 0.01820 0.01855 0.01988 0.02104 Eigenvalues --- 0.02143 0.02153 0.02156 0.02185 0.02203 Eigenvalues --- 0.02209 0.02210 0.02220 0.02234 0.02249 Eigenvalues --- 0.02267 0.02271 0.02292 0.02338 0.02391 Eigenvalues --- 0.02493 0.02547 0.03365 0.04256 0.04510 Eigenvalues --- 0.04881 0.05087 0.05143 0.05510 0.05563 Eigenvalues --- 0.05659 0.05962 0.06690 0.06739 0.07013 Eigenvalues --- 0.08049 0.08500 0.08720 0.09383 0.12594 Eigenvalues --- 0.14034 0.15363 0.15747 0.15932 0.15941 Eigenvalues --- 0.15970 0.15989 0.15995 0.16003 0.16008 Eigenvalues --- 0.16013 0.16032 0.16352 0.17388 0.18109 Eigenvalues --- 0.18483 0.19939 0.21620 0.21720 0.22002 Eigenvalues --- 0.22268 0.22906 0.22973 0.23554 0.23898 Eigenvalues --- 0.24228 0.24639 0.24871 0.24885 0.24971 Eigenvalues --- 0.25171 0.25317 0.25918 0.26188 0.27712 Eigenvalues --- 0.29284 0.29998 0.30401 0.30797 0.31161 Eigenvalues --- 0.33381 0.33823 0.34490 0.34577 0.34614 Eigenvalues --- 0.34672 0.34766 0.34942 0.35321 0.35485 Eigenvalues --- 0.35498 0.35522 0.35548 0.35584 0.35639 Eigenvalues --- 0.35825 0.35988 0.36198 0.36514 0.38099 Eigenvalues --- 0.38436 0.39085 0.39764 0.42062 0.42529 Eigenvalues --- 0.42796 0.43757 0.45462 0.45771 0.45855 Eigenvalues --- 0.46782 0.46932 0.47241 0.47504 0.48012 Eigenvalues --- 0.48392 0.49797 0.50159 0.50704 0.51870 Eigenvalues --- 0.53438 0.53573 0.54422 0.56145 0.60303 Eigenvalues --- 0.65042 0.68513 1.29961 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.49778393D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50345582D-03 Quartic linear search produced a step of -0.78044. Iteration 1 RMS(Cart)= 0.00005935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27701 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 0.00000 2.11156 A5 2.25556 0.00000 -0.00000 0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21345 A15 1.94483 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 0.00000 1.85970 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 0.00000 1.90421 A21 1.91251 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00001 1.92736 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 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0.00000 -0.00000 0.00121 D83 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D84 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D85 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 -0.00000 0.00000 0.00000 3.13932 D87 -3.11653 0.00000 0.00000 -0.00000 -0.00000 -3.11653 D88 0.01585 0.00000 0.00000 -0.00000 0.00000 0.01585 D89 3.13871 -0.00000 -0.00000 0.00000 -0.00000 3.13871 D90 0.00094 -0.00000 -0.00000 0.00000 0.00000 0.00094 D91 0.00628 -0.00000 -0.00000 0.00000 -0.00000 0.00628 D92 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D94 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D95 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D96 3.14081 -0.00000 -0.00000 0.00000 0.00000 3.14081 D97 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 0.00000 0.00000 -3.13388 D99 3.13786 0.00000 0.00000 -0.00000 -0.00000 3.13786 D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 0.00000 -0.00000 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-4.655161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963064 7.947502 6.664971 2 9 0 -2.011438 10.803167 2.889704 3 9 0 2.350520 9.529313 -0.057317 4 8 0 1.107014 8.410687 4.442317 5 7 0 1.134147 11.170771 5.057473 6 7 0 2.182755 10.901521 5.860812 7 7 0 2.701629 12.555754 4.412616 8 7 0 -0.483076 7.355973 6.490689 9 7 0 3.712713 4.224906 12.039290 10 6 0 3.095471 11.756174 5.439181 11 6 0 1.462098 12.153089 4.199040 12 6 0 -0.086755 10.392983 5.137941 13 6 0 -0.044993 9.172831 4.182741 14 6 0 -1.330262 8.308003 4.366155 15 6 0 -1.303629 7.079424 3.446994 16 6 0 -1.463271 7.860878 5.798784 17 6 0 -2.194706 7.255947 8.035852 18 6 0 -0.876006 7.013151 7.769687 19 6 0 2.938093 4.698213 11.320442 20 6 0 0.107473 6.424428 8.696818 21 6 0 -0.143007 6.371939 10.074294 22 6 0 0.779592 5.803725 10.938384 23 6 0 1.975773 5.285709 10.427635 24 6 0 2.242425 5.340241 9.055300 25 6 0 1.310190 5.907544 8.199266 26 6 0 0.061120 9.664453 2.744142 27 6 0 1.175337 9.353109 1.965873 28 6 0 1.265911 9.842391 0.671860 29 6 0 0.286739 10.640915 0.103429 30 6 0 -0.829754 10.957560 0.870863 31 6 0 -0.920162 10.467490 2.162845 32 1 0 4.075920 11.808976 5.890764 33 1 0 0.774380 12.537231 3.457991 34 1 0 0.973655 7.975178 5.303830 35 1 0 -2.195503 8.928312 4.118810 36 1 0 -2.751221 7.051437 8.938407 37 1 0 -1.057115 6.792453 10.479353 38 1 0 0.584372 5.766223 12.004014 39 1 0 3.171424 4.937513 8.667835 40 1 0 1.505839 5.947268 7.134005 41 1 0 1.965628 8.736284 2.373694 42 1 0 0.400118 11.002510 -0.911419 43 1 0 -1.629011 11.578376 0.483629 44 1 0 -0.935037 11.038191 4.903721 45 1 0 -0.171287 10.052977 6.171620 46 1 0 -0.415714 6.478963 3.655574 47 1 0 -2.191509 6.465265 3.611234 48 1 0 -1.283177 7.386061 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828359 0.000000 3 F 8.713521 5.416116 0.000000 4 O 4.660500 4.226027 4.800451 0.000000 5 N 5.455332 3.837846 5.507724 2.827934 0.000000 6 N 5.987683 5.140858 6.077446 3.061634 1.348120 7 N 7.641846 5.253934 5.409521 4.441312 2.188839 8 N 2.555507 5.214033 7.458489 2.799400 4.384314 9 N 9.343823 12.639397 13.278562 9.056734 10.180363 10 C 7.260467 5.786931 5.977068 4.017460 2.082112 11 C 6.584058 3.949950 5.078392 3.767073 1.345142 12 C 4.072511 2.987846 5.803183 2.416293 1.449838 13 C 4.022192 2.863014 4.882996 1.405475 2.479373 14 C 2.842632 2.978213 5.882759 2.440626 3.840140 15 C 3.723259 3.831165 5.624496 2.928161 5.027476 16 C 1.734117 4.173763 7.184886 2.957813 4.272179 17 C 1.716956 6.252935 9.556498 5.014806 5.939516 18 C 2.539532 6.282330 8.831961 4.117872 5.355616 19 C 8.188708 11.525870 12.374901 8.027697 9.185478 20 C 3.984514 7.575336 9.555441 4.800530 6.068498 21 C 4.696659 8.645528 10.901203 6.118678 7.058924 22 C 6.071681 9.877526 11.715514 7.007307 7.969693 23 C 6.755360 10.156801 11.317368 6.807663 8.011300 24 C 6.293536 9.271111 10.029945 5.656538 7.155835 25 C 4.977568 7.949326 9.075828 4.519035 6.132162 26 C 5.240850 2.369252 3.620467 2.355763 2.961737 27 C 6.417445 3.621003 2.346359 2.650585 3.586584 28 C 7.575765 4.072216 1.343909 4.036256 4.584273 29 C 7.801892 3.615422 2.349614 4.946990 5.053850 30 C 6.868998 2.344340 3.607707 4.795092 4.629262 31 C 5.549137 1.353472 4.062838 3.679113 3.618517 32 H 8.065833 6.861045 6.599510 4.739279 3.123412 33 H 6.731925 3.330272 4.887655 4.255338 2.134242 34 H 4.165480 4.768260 5.749173 0.974504 3.209090 35 H 2.834443 2.249370 6.202223 3.358454 4.122655 36 H 2.452819 7.156086 10.634410 6.078517 6.864885 37 H 4.417725 8.637090 11.407181 6.614223 7.305345 38 H 6.771091 10.732180 12.757580 8.027803 8.818493 39 H 7.120635 9.729068 9.893775 5.846344 7.485901 40 H 4.918539 7.346094 8.078344 3.670516 5.633394 41 H 6.582494 4.511687 2.585894 2.263279 3.717628 42 H 8.834350 4.505982 2.589182 5.989969 6.016210 43 H 7.291908 2.556637 4.508652 5.761188 5.359219 44 H 4.094784 2.295679 6.138688 3.359560 2.079120 45 H 3.531350 3.836654 6.740429 2.705856 2.048156 46 H 4.207382 4.672434 5.544570 2.582484 5.136190 47 H 3.481039 4.401184 6.593685 3.918624 5.940823 48 H 4.619227 3.528164 4.881588 3.307377 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480437 6.441930 0.000000 9 N 9.224508 11.339817 7.628578 0.000000 10 C 1.319566 1.359512 5.768314 10.033067 0.000000 11 C 2.201648 1.320678 5.661067 11.375010 2.088874 12 C 2.435535 3.602604 3.348199 10.005486 3.474996 13 C 3.281335 4.363593 2.969767 10.016370 4.256151 14 C 4.615369 5.856764 2.477445 10.048894 5.712126 15 C 5.708749 6.853079 3.164469 10.350822 6.722565 16 C 4.747933 6.427263 1.301708 8.885664 6.007061 17 C 6.097801 8.074025 2.308075 7.753214 7.414898 18 C 5.302759 7.402016 1.381215 6.860041 6.610610 19 C 8.298140 10.464937 6.488035 1.157928 9.188516 20 C 5.691581 7.916892 2.466481 5.385886 6.925883 21 C 6.609063 8.853593 3.731782 4.830894 7.807817 22 C 7.330629 9.584871 4.877068 3.508256 8.428297 23 C 7.241275 9.463660 5.082467 2.596092 8.246534 24 C 6.413747 8.592381 4.250736 3.508549 7.414055 25 C 5.582969 7.776472 2.869318 4.832098 6.709082 26 C 3.968036 4.256256 4.434169 11.372008 4.565722 27 C 4.310803 4.309646 5.216594 11.584924 4.639559 28 C 5.374717 4.839099 6.565060 12.913614 5.453183 29 C 6.067146 5.297867 7.223611 13.977383 6.132131 30 C 5.829060 5.250610 6.683866 13.809286 6.075747 31 C 4.846798 4.747598 5.348161 12.568912 5.340449 32 H 2.099629 2.152039 6.401062 9.770077 1.080738 33 H 3.229956 2.150799 6.133832 12.303139 3.150020 34 H 3.214908 4.976126 1.978413 8.181284 4.337782 35 H 5.108549 6.101357 3.321215 10.943630 6.142849 36 H 6.974157 8.972951 3.350902 7.706309 8.280275 37 H 6.979407 9.173280 4.068969 5.637106 8.202794 38 H 8.164867 10.402395 5.836395 3.487609 9.234835 39 H 6.665301 8.738718 4.893290 3.488196 7.544808 40 H 5.159832 7.246237 2.520732 5.647888 6.256417 41 H 4.110400 4.391725 4.985084 10.808727 4.448988 42 H 7.003649 6.004570 8.298703 14.987663 6.939960 43 H 6.625843 5.928460 7.431462 14.701729 6.849075 44 H 3.264250 3.971085 4.035031 10.905906 4.128827 45 H 2.521536 4.196621 2.733651 9.136816 3.756202 46 H 5.583381 6.871559 2.968427 9.613083 6.584727 47 H 6.623832 7.853601 3.464587 10.531437 7.699822 48 H 6.029637 6.830795 4.169466 11.308865 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339690 1.550136 0.000000 14 C 4.754986 2.547373 1.559963 0.000000 15 C 5.827254 3.914046 2.551047 1.534591 0.000000 16 C 5.435075 2.956868 2.518795 1.506664 2.483359 17 C 7.216324 4.762598 4.810631 3.914175 4.677905 18 C 6.680959 4.355717 4.268604 3.669744 4.344298 19 C 10.414802 8.933277 8.936878 8.922530 9.254921 20 C 7.408277 5.334113 5.287141 4.936555 5.475480 21 C 8.397420 6.367068 6.524186 6.143352 6.765256 22 C 9.284341 7.446945 7.594046 7.342826 7.879603 23 C 9.285481 7.636697 7.628362 7.536954 7.918411 24 C 8.402801 6.804483 6.607788 6.599984 6.859472 25 C 7.418336 5.607347 5.350803 5.237073 5.548823 26 C 3.205117 2.506571 1.523982 2.531171 3.006479 27 C 3.592931 3.568785 2.536968 3.623758 3.675409 28 C 4.221234 4.698802 3.806976 4.768886 4.683790 29 C 4.521302 5.054432 4.348115 5.121328 5.137403 30 C 4.214100 4.367922 3.843129 4.414490 4.679844 31 C 3.558441 3.090520 2.553829 3.112256 3.643497 32 H 3.132476 4.460901 5.181556 6.618764 7.568369 33 H 1.081515 2.856849 3.537771 4.810473 5.840026 34 H 4.349031 2.645330 1.931024 2.509589 3.071845 35 H 4.876850 2.762374 2.165311 1.092980 2.159899 36 H 8.138827 5.719166 5.868590 4.950108 5.679078 37 H 8.632796 6.514300 6.807195 6.304180 7.042527 38 H 10.123245 8.306642 8.554145 8.274259 8.860680 39 H 8.657740 7.268978 6.956962 7.080242 7.202157 40 H 6.864994 5.126892 4.638890 4.612758 4.771681 41 H 3.906403 3.820731 2.739675 3.875076 3.819057 42 H 5.344944 6.099452 5.431051 6.173116 6.106482 43 H 4.867189 5.044435 4.688197 5.085135 5.397033 44 H 2.736024 1.091207 2.188963 2.810536 4.234354 45 H 3.312022 1.091441 2.178588 2.765477 4.189009 46 H 6.001436 4.198236 2.769885 2.164881 1.091995 47 H 6.785698 4.710392 3.502151 2.169639 1.092015 48 H 5.788080 4.239785 2.812119 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024266 2.501930 3.721212 1.401048 22 C 5.973090 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263964 1.438164 2.789795 24 C 5.539918 4.939366 3.765108 2.454999 2.421155 25 C 4.155709 3.758882 2.487239 3.722135 1.400448 26 C 3.861022 6.236333 5.758794 10.319566 6.777482 27 C 4.886738 7.252580 6.585413 10.596383 7.417757 28 C 6.136789 8.537795 7.935462 11.943662 8.799114 29 C 6.574816 8.974348 8.560617 12.967913 9.573778 30 C 5.854501 8.179370 7.946966 12.750286 9.092483 31 C 4.506600 6.814006 6.585673 11.490530 7.752109 32 H 6.802836 8.040660 7.145058 9.018814 7.253680 33 H 5.688117 7.593698 7.199303 11.311498 8.078146 34 H 2.489308 4.244968 3.229117 7.127211 3.829813 35 H 2.120823 4.259110 4.328720 9.803624 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936603 37 H 4.818114 2.734892 2.724665 4.588568 2.160819 38 H 6.861874 5.068418 4.649415 2.673559 3.405615 39 H 6.185298 5.879617 4.636446 2.673580 3.405812 40 H 3.776286 4.027407 2.685775 4.597580 2.150697 41 H 4.924929 7.180516 6.337256 9.863874 6.984219 42 H 7.639953 10.041091 9.638728 13.992994 10.647192 43 H 6.488307 8.720061 8.631045 13.624668 9.850636 44 H 3.342976 5.069752 4.941477 9.816861 6.063104 45 H 2.571678 3.923386 3.505851 8.053080 4.429526 46 H 2.756884 4.791174 4.174104 8.553905 5.068613 47 H 2.695076 4.494712 4.395845 9.426939 5.581232 48 H 3.437677 5.711735 5.399170 10.229318 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038249 9.086640 9.048500 7.955352 6.740395 27 C 8.739102 9.657158 9.422625 8.215946 7.123573 28 C 10.121011 11.043045 10.790848 9.565825 8.493928 29 C 10.854814 11.875924 11.752459 10.585738 9.433707 30 C 10.305469 11.423965 11.461796 10.391226 9.153552 31 C 8.942513 10.082160 10.175660 9.154047 7.887075 32 H 8.053734 8.509247 8.218688 7.431052 6.914141 33 H 9.089989 10.064612 10.129356 9.234809 8.168203 34 H 5.155060 6.041612 5.872893 4.756701 3.573782 35 H 6.798204 8.069747 8.394604 7.545753 6.169687 36 H 2.924849 4.245390 5.261185 5.279996 4.283676 37 H 1.084665 2.135833 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145324 1.083807 41 H 8.326807 9.130197 8.761994 7.500239 6.509121 42 H 11.934113 12.945624 12.796040 11.609947 10.478143 43 H 11.013449 12.184000 12.307533 11.286093 10.016401 44 H 7.009711 8.170480 8.489846 7.732950 6.498092 45 H 5.364858 6.456187 6.741689 6.029220 4.846724 46 H 6.425402 7.411074 7.280376 6.125310 4.893914 47 H 6.780576 7.934243 8.075947 7.110788 5.798533 48 H 7.825682 8.926529 8.915945 7.805379 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533428 5.463463 6.245043 7.015376 7.070357 33 H 3.044861 3.539183 3.907211 3.884186 3.429554 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742985 4.022207 4.969748 5.021735 4.065990 36 H 7.287389 8.326571 9.605341 10.008516 9.167066 37 H 8.326603 9.166250 10.530218 11.147932 10.474869 38 H 10.060578 10.676107 12.062229 12.863714 12.365144 39 H 8.191953 8.270317 9.572064 10.686405 10.632176 40 H 5.930900 6.198272 7.549097 8.540815 8.353740 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746501 3.990505 4.917597 4.969242 4.035037 45 H 3.457249 4.471187 5.688343 6.113788 5.417552 46 H 3.347451 3.694218 4.800319 5.516613 5.289979 47 H 4.007616 4.731015 5.656735 5.990197 5.435506 48 H 2.667855 3.178209 3.938757 4.281068 3.910992 31 32 33 34 35 31 C 0.000000 32 H 6.376347 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434405 4.966542 4.925359 0.000000 35 H 2.796670 7.125222 4.720295 3.515153 0.000000 36 H 7.805795 8.861837 8.518143 5.285655 5.201922 37 H 9.093347 8.518726 9.255073 5.684092 6.805463 38 H 11.009730 9.277802 10.904915 7.065656 8.938846 39 H 9.467662 7.466408 9.520715 5.037274 8.088511 40 H 7.143551 6.520014 7.581275 2.783017 5.628318 41 H 3.371841 5.124894 4.128192 3.185748 4.516339 42 H 3.388286 7.773776 4.646201 6.937074 6.028495 43 H 2.134549 7.863619 3.942400 6.556770 4.534125 44 H 2.799701 5.165079 2.694320 3.631149 2.580010 45 H 4.099136 4.604473 3.798630 2.526103 3.094568 46 H 4.288480 7.319828 6.177215 2.624072 3.062932 47 H 4.442066 8.545885 6.759346 3.893967 2.514806 48 H 3.111698 7.776616 5.647118 3.725509 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304687 0.000000 38 H 4.709130 2.464188 0.000000 39 H 6.294411 4.960135 4.302289 0.000000 40 H 4.753696 4.298189 4.959725 2.479196 0.000000 41 H 8.257290 8.866632 10.172129 7.449887 5.536297 42 H 11.070727 12.231017 13.937757 11.671607 9.565926 43 H 9.655869 11.097144 13.091962 11.581298 9.260894 44 H 5.955790 7.009199 8.973094 8.261347 6.070383 45 H 4.829121 5.474693 7.277644 6.600967 4.538258 46 H 5.804364 6.861022 8.438283 6.353454 4.009307 47 H 5.388474 6.968856 8.867521 7.527568 5.133090 48 H 6.710685 8.105458 9.918232 8.070897 5.680730 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484826 5.966554 4.506729 0.000000 45 H 4.552398 7.169209 6.066716 1.778069 0.000000 46 H 3.522713 6.479621 6.126773 4.755432 4.377648 47 H 4.896000 6.910681 6.020151 4.915374 4.848561 48 H 3.518305 5.183617 4.622020 4.442272 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358964 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919429401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000011 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000058 -0.000030 0.000027 Rot= 1.000000 0.000001 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3119 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000002884 -0.000001242 2 9 -0.000000909 -0.000001331 -0.000000157 3 9 0.000000980 0.000002914 0.000000940 4 8 0.000000495 0.000000969 0.000000179 5 7 -0.000002409 0.000000931 0.000000811 6 7 -0.000001469 0.000000927 0.000001118 7 7 -0.000003131 0.000001694 0.000001703 8 7 0.000000626 -0.000001234 -0.000000652 9 7 0.000001280 0.000001273 0.000000147 10 6 -0.000002828 0.000002781 0.000001725 11 6 -0.000002071 0.000001672 0.000001195 12 6 -0.000001564 -0.000000588 0.000000091 13 6 -0.000000081 -0.000000030 0.000000128 14 6 0.000000664 -0.000001220 -0.000000473 15 6 0.000002011 -0.000000853 -0.000000820 16 6 0.000000027 -0.000001280 -0.000000914 17 6 0.000000148 -0.000002581 -0.000001169 18 6 0.000000342 -0.000001531 -0.000000469 19 6 0.000000930 0.000000914 -0.000000191 20 6 0.000000626 -0.000000955 -0.000000463 21 6 0.000000290 -0.000001405 -0.000000750 22 6 0.000000765 -0.000000995 -0.000000625 23 6 0.000000929 0.000000203 -0.000000102 24 6 0.000001316 0.000000661 0.000000225 25 6 0.000001163 0.000000073 -0.000000184 26 6 -0.000000095 0.000000397 0.000000319 27 6 0.000000725 0.000001429 0.000000238 28 6 0.000000458 0.000001859 0.000000614 29 6 0.000000145 0.000001175 0.000000521 30 6 -0.000000332 0.000000075 0.000000027 31 6 -0.000000742 -0.000000166 0.000000039 32 1 -0.000002868 0.000002880 0.000001967 33 1 -0.000002625 0.000000778 0.000001156 34 1 0.000000358 0.000000485 0.000000084 35 1 0.000000082 -0.000001731 -0.000000838 36 1 0.000000082 -0.000003269 -0.000001361 37 1 -0.000000294 -0.000002181 -0.000000872 38 1 0.000000079 -0.000001220 -0.000000593 39 1 0.000001751 0.000001558 0.000000154 40 1 0.000001478 0.000000548 -0.000000278 41 1 0.000000843 0.000002027 0.000000595 42 1 0.000000127 0.000001508 0.000000619 43 1 -0.000000793 -0.000000461 0.000000059 44 1 -0.000001915 -0.000000778 0.000000070 45 1 -0.000001449 -0.000000625 0.000000269 46 1 0.000002234 -0.000000175 -0.000000734 47 1 0.000002262 -0.000001648 -0.000001299 48 1 0.000001944 -0.000000589 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003269 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000150 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 58 72 89 DE= -3.82D-11 DEPred=-4.66D-11 R= 8.21D-01 Trust test= 8.21D-01 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00193 0.00319 0.00413 0.00614 Eigenvalues --- 0.00734 0.00884 0.00990 0.01415 0.01651 Eigenvalues --- 0.01701 0.01851 0.01891 0.02011 0.02105 Eigenvalues --- 0.02140 0.02151 0.02157 0.02182 0.02203 Eigenvalues --- 0.02209 0.02212 0.02219 0.02234 0.02245 Eigenvalues --- 0.02268 0.02271 0.02293 0.02327 0.02393 Eigenvalues --- 0.02494 0.02689 0.03360 0.04277 0.04535 Eigenvalues --- 0.04929 0.05075 0.05233 0.05479 0.05568 Eigenvalues --- 0.05663 0.05972 0.06761 0.06898 0.07311 Eigenvalues --- 0.08153 0.08539 0.08755 0.09414 0.12720 Eigenvalues --- 0.14027 0.15403 0.15726 0.15929 0.15943 Eigenvalues --- 0.15969 0.15989 0.15994 0.16003 0.16008 Eigenvalues --- 0.16011 0.16029 0.16414 0.17481 0.18071 Eigenvalues --- 0.18226 0.19767 0.21588 0.21967 0.22257 Eigenvalues --- 0.22491 0.22945 0.22967 0.23549 0.23851 Eigenvalues --- 0.24327 0.24616 0.24837 0.24916 0.25004 Eigenvalues --- 0.25179 0.25417 0.25909 0.26234 0.27984 Eigenvalues --- 0.29290 0.29781 0.30384 0.30624 0.31633 Eigenvalues --- 0.33375 0.33898 0.34512 0.34570 0.34619 Eigenvalues --- 0.34708 0.34937 0.34966 0.35310 0.35487 Eigenvalues --- 0.35503 0.35524 0.35553 0.35584 0.35697 Eigenvalues --- 0.35859 0.35998 0.36209 0.36772 0.37985 Eigenvalues --- 0.38276 0.39209 0.39712 0.42130 0.42523 Eigenvalues --- 0.42814 0.43882 0.45507 0.45665 0.45848 Eigenvalues --- 0.46901 0.46960 0.47342 0.47496 0.48006 Eigenvalues --- 0.48308 0.49892 0.50167 0.51242 0.51956 Eigenvalues --- 0.53404 0.53688 0.54405 0.56300 0.60282 Eigenvalues --- 0.65360 0.68418 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-4.09426097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54365 0.45635 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27701 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 0.00000 1.79082 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92874 A36 1.89983 -0.00000 -0.00000 0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 0.00000 -0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 -0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 -0.00000 -0.00000 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-0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.244322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947534 6.664975 2 9 0 -2.011437 10.803159 2.889706 3 9 0 2.350531 9.529332 -0.057311 4 8 0 1.107023 8.410690 4.442319 5 7 0 1.134129 11.170779 5.057478 6 7 0 2.182752 10.901528 5.860798 7 7 0 2.701587 12.555788 4.412620 8 7 0 -0.483077 7.355948 6.490679 9 7 0 3.712703 4.224890 12.039288 10 6 0 3.095452 11.756198 5.439167 11 6 0 1.462058 12.153113 4.199055 12 6 0 -0.086762 10.392974 5.137946 13 6 0 -0.044989 9.172826 4.182741 14 6 0 -1.330252 8.307988 4.366147 15 6 0 -1.303599 7.079406 3.446990 16 6 0 -1.463268 7.860868 5.798777 17 6 0 -2.194697 7.255977 8.035857 18 6 0 -0.876004 7.013149 7.769683 19 6 0 2.938084 4.698199 11.320440 20 6 0 0.107471 6.424420 8.696815 21 6 0 -0.142981 6.371992 10.074298 22 6 0 0.779615 5.803776 10.938389 23 6 0 1.975765 5.285696 10.427633 24 6 0 2.242389 5.340166 9.055290 25 6 0 1.310157 5.907472 8.199255 26 6 0 0.061126 9.664453 2.744144 27 6 0 1.175345 9.353116 1.965876 28 6 0 1.265920 9.842403 0.671865 29 6 0 0.286747 10.640926 0.103435 30 6 0 -0.829750 10.957565 0.870868 31 6 0 -0.920159 10.467488 2.162847 32 1 0 4.075906 11.809002 5.890737 33 1 0 0.774326 12.537261 3.458022 34 1 0 0.973659 7.975168 5.303825 35 1 0 -2.195497 8.928288 4.118793 36 1 0 -2.751208 7.051485 8.938419 37 1 0 -1.057064 6.792558 10.479361 38 1 0 0.584418 5.766321 12.004025 39 1 0 3.171365 4.937389 8.667820 40 1 0 1.505785 5.947150 7.133988 41 1 0 1.965637 8.736293 2.373697 42 1 0 0.400127 11.002526 -0.911411 43 1 0 -1.629008 11.578379 0.483636 44 1 0 -0.935053 11.038173 4.903732 45 1 0 -0.171287 10.052961 6.171624 46 1 0 -0.415681 6.478953 3.655582 47 1 0 -2.191475 6.465240 3.611224 48 1 0 -1.283139 7.386039 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828335 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660494 4.226028 4.800453 0.000000 5 N 5.455294 3.837834 5.507726 2.827939 0.000000 6 N 5.987659 5.140845 6.077425 3.061625 1.348121 7 N 7.641807 5.253910 5.409525 4.441323 2.188839 8 N 2.555507 5.214034 7.458492 2.799406 4.384330 9 N 9.343821 12.639393 13.278567 9.056734 10.180377 10 C 7.260439 5.786912 5.977049 4.017459 2.082112 11 C 6.584014 3.949929 5.078411 3.767088 1.345142 12 C 4.072472 2.987844 5.803187 2.416293 1.449838 13 C 4.022177 2.863014 4.882997 1.405475 2.479374 14 C 2.842634 2.978217 5.882757 2.440626 3.840141 15 C 3.723284 3.831180 5.624494 2.928155 5.027476 16 C 1.734116 4.173759 7.184887 2.957816 4.272178 17 C 1.716956 6.252917 9.556496 5.014801 5.939487 18 C 2.539531 6.282322 8.831962 4.117872 5.355611 19 C 8.188707 11.525866 12.374906 8.027698 9.185491 20 C 3.984514 7.575331 9.555445 4.800532 6.068502 21 C 4.696659 8.645504 10.901188 6.118659 7.058884 22 C 6.071681 9.877505 11.715501 7.007291 7.969662 23 C 6.755359 10.156797 11.317374 6.807664 8.011312 24 C 6.293534 9.271125 10.029971 5.656561 7.155892 25 C 4.977567 7.949343 9.075854 4.519063 6.132222 26 C 5.240837 2.369253 3.620467 2.355763 2.961734 27 C 6.417437 3.621004 2.346359 2.650586 3.586586 28 C 7.575757 4.072216 1.343909 4.036258 4.584272 29 C 7.801881 3.615422 2.349614 4.946991 5.053844 30 C 6.868983 2.344340 3.607707 4.795093 4.629252 31 C 5.549119 1.353472 4.062838 3.679113 3.618508 32 H 8.065810 6.861025 6.599477 4.739273 3.123412 33 H 6.731874 3.330251 4.887701 4.255363 2.134243 34 H 4.165474 4.768260 5.749172 0.974504 3.209106 35 H 2.834442 2.249372 6.202214 3.358454 4.122657 36 H 2.452821 7.156064 10.634408 6.078511 6.864847 37 H 4.417725 8.637049 11.407151 6.614189 7.305269 38 H 6.771091 10.732149 12.757556 8.027777 8.818439 39 H 7.120633 9.729096 9.893817 5.846383 7.485990 40 H 4.918536 7.346129 8.078392 3.670575 5.633500 41 H 6.582489 4.511687 2.585895 2.263280 3.717635 42 H 8.834340 4.505982 2.589182 5.989970 6.016203 43 H 7.291890 2.556637 4.508652 5.761188 5.359207 44 H 4.094728 2.295678 6.138698 3.359559 2.079119 45 H 3.531312 3.836657 6.740429 2.705850 2.048157 46 H 4.207406 4.672447 5.544575 2.582478 5.136190 47 H 3.481080 4.401198 6.593681 3.918620 5.940823 48 H 4.619250 3.528186 4.881581 3.307368 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441952 0.000000 9 N 9.224531 11.339853 7.628575 0.000000 10 C 1.319566 1.359512 5.768340 10.033105 0.000000 11 C 2.201648 1.320678 5.661085 11.375033 2.088874 12 C 2.435536 3.602603 3.348205 10.005485 3.474997 13 C 3.281327 4.363594 2.969771 10.016369 4.256146 14 C 4.615369 5.856764 2.477442 10.048889 5.712126 15 C 5.708741 6.853080 3.164454 10.350803 6.722559 16 C 4.747938 6.427263 1.301709 8.885662 6.007066 17 C 6.097785 8.073998 2.308075 7.753213 7.414881 18 C 5.302765 7.402018 1.381215 6.860039 6.610618 19 C 8.298163 10.464971 6.488033 1.157928 9.188552 20 C 5.691597 7.916908 2.466481 5.385885 6.925905 21 C 6.609033 8.853558 3.731777 4.830894 7.807789 22 C 7.330607 9.584847 4.877064 3.508256 8.428278 23 C 7.241298 9.463690 5.082466 2.596092 8.246568 24 C 6.413820 8.592464 4.250738 3.508548 7.414144 25 C 5.583045 7.776553 2.869322 4.832097 6.709169 26 C 3.968020 4.256250 4.434172 11.372008 4.565707 27 C 4.310785 4.309650 5.216597 11.584926 4.639543 28 C 5.374696 4.839096 6.565063 12.913617 5.453161 29 C 6.067123 5.297851 7.223614 13.977385 6.132103 30 C 5.829040 5.250587 6.683868 13.809286 6.075720 31 C 4.846781 4.747580 5.348163 12.568911 5.340428 32 H 2.099629 2.152039 6.401090 9.770125 1.080738 33 H 3.229957 2.150799 6.133846 12.303158 3.150019 34 H 3.214919 4.976149 1.978418 8.181284 4.337800 35 H 5.108553 6.101354 3.321216 10.943629 6.142849 36 H 6.974133 8.972913 3.350902 7.706307 8.280249 37 H 6.979338 9.173200 4.068962 5.637106 8.202722 38 H 8.164818 10.402340 5.836390 3.487610 9.234786 39 H 6.665409 8.738845 4.893294 3.488194 7.544940 40 H 5.159957 7.246370 2.520740 5.647888 6.256556 41 H 4.110384 4.391739 4.985087 10.808730 4.448979 42 H 7.003625 6.004552 8.298705 14.987665 6.939930 43 H 6.625822 5.928431 7.431463 14.701727 6.849046 44 H 3.264254 3.971083 4.035029 10.905898 4.128828 45 H 2.521542 4.196622 2.733658 9.136809 3.756207 46 H 5.583368 6.871563 2.968407 9.613058 6.584720 47 H 6.623828 7.853602 3.464570 10.531417 7.699818 48 H 6.029624 6.830794 4.169452 11.308845 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827260 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518793 1.506664 2.483360 17 C 7.216291 4.762566 4.810620 3.914175 4.677920 18 C 6.680954 4.355704 4.268599 3.669742 4.344295 19 C 10.414823 8.933275 8.936876 8.922525 9.254903 20 C 7.408284 5.334107 5.287139 4.936553 5.475471 21 C 8.397380 6.367027 6.524164 6.143344 6.765255 22 C 9.284311 7.446912 7.594027 7.342818 7.879598 23 C 9.285499 7.636694 7.628361 7.536949 7.918396 24 C 8.402868 6.804514 6.607807 6.599984 6.859447 25 C 7.418403 5.607382 5.350826 5.237075 5.548799 26 C 3.205122 2.506572 1.523982 2.531171 3.006482 27 C 3.592948 3.568788 2.536969 3.623756 3.675407 28 C 4.221246 4.698804 3.806977 4.768885 4.683791 29 C 4.521301 5.054433 4.348115 5.121328 5.137410 30 C 4.214089 4.367922 3.843130 4.414491 4.679856 31 C 3.558431 3.090520 2.553830 3.112258 3.643508 32 H 3.132476 4.460901 5.181549 6.618763 7.568359 33 H 1.081515 2.856848 3.537784 4.810477 5.840040 34 H 4.349054 2.645335 1.931024 2.509584 3.071828 35 H 4.876848 2.762379 2.165311 1.092980 2.159899 36 H 8.138783 5.719127 5.868576 4.950110 5.679097 37 H 8.632715 6.514230 6.807157 6.304168 7.042535 38 H 10.123187 8.306590 8.554116 8.274250 8.860679 39 H 8.657844 7.269031 6.956995 7.080246 7.202125 40 H 6.865109 5.126963 4.638937 4.612765 4.771644 41 H 3.906429 3.820735 2.739675 3.875073 3.819049 42 H 5.344942 6.099453 5.431051 6.173116 6.106489 43 H 4.867170 5.044434 4.688197 5.085136 5.397047 44 H 2.736020 1.091208 2.188963 2.810532 4.234354 45 H 3.312021 1.091441 2.178587 2.765480 4.189008 46 H 6.001446 4.198232 2.769885 2.164881 1.091995 47 H 6.785702 4.710392 3.502151 2.169639 1.092015 48 H 5.788087 4.239788 2.812118 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608793 5.702117 0.000000 20 C 3.595723 2.535414 1.474245 4.227957 0.000000 21 C 4.715929 3.024269 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939362 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722134 1.400449 26 C 3.861020 6.236323 5.758791 10.319566 6.777482 27 C 4.886738 7.252575 6.585412 10.596385 7.417759 28 C 6.136788 8.537790 7.935461 11.943665 8.799116 29 C 6.574815 8.974340 8.560614 12.967914 9.573779 30 C 5.854499 8.179358 7.946962 12.750286 9.092481 31 C 4.506597 6.813993 6.585667 11.490529 7.752106 32 H 6.802843 8.040650 7.145072 9.018860 7.253708 33 H 5.688111 7.593658 7.199293 11.311515 8.078148 34 H 2.489308 4.244964 3.229116 7.127212 3.829815 35 H 2.120823 4.259111 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601516 2.936601 37 H 4.818107 2.734899 2.724664 4.588569 2.160819 38 H 6.861869 5.068422 4.649415 2.673559 3.405615 39 H 6.185302 5.879613 4.636445 2.673580 3.405811 40 H 3.776291 4.027401 2.685773 4.597580 2.150697 41 H 4.924929 7.180514 6.337256 9.863877 6.984222 42 H 7.639952 10.041083 9.638726 13.992996 10.647192 43 H 6.488304 8.720047 8.631039 13.624667 9.850633 44 H 3.342960 5.069706 4.941455 9.816853 6.063089 45 H 2.571673 3.923350 3.505834 8.053073 4.429515 46 H 2.756884 4.791187 4.174098 8.553881 5.068599 47 H 2.695079 4.494737 4.395845 9.426920 5.581223 48 H 3.437678 5.711749 5.399167 10.229299 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038229 9.086623 9.048501 7.955372 6.740417 27 C 8.739084 9.657143 9.422627 8.215969 7.123598 28 C 10.120994 11.043031 10.790851 9.565848 8.493953 29 C 10.854795 11.875907 11.752461 10.585760 9.433730 30 C 10.305447 11.423947 11.461796 10.391245 9.153572 31 C 8.942491 10.082142 10.175659 9.154065 7.887095 32 H 8.053712 8.509234 8.218731 7.431152 6.914238 33 H 9.089945 10.064579 10.129370 9.234869 8.168262 34 H 5.155044 6.041599 5.872894 4.756722 3.573810 35 H 6.798199 8.069744 8.394604 7.545758 6.169693 36 H 2.924855 4.245394 5.261182 5.279988 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326791 9.130184 8.761998 7.500264 6.509148 42 H 11.934094 12.945608 12.796042 11.609969 10.478166 43 H 11.013426 12.183980 12.307532 11.286110 10.016420 44 H 7.009663 8.170439 8.489837 7.732972 6.498117 45 H 5.364811 6.456148 6.741681 6.029245 4.846756 46 H 6.425397 7.411065 7.280354 6.125277 4.893881 47 H 6.780586 7.934246 8.075930 7.110752 5.798496 48 H 7.825679 8.926522 8.915928 7.805355 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391323 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533408 5.463439 6.245011 7.015340 7.070325 33 H 3.044881 3.539222 3.907249 3.884208 3.429557 34 H 3.199745 3.616810 5.002703 5.884060 5.638978 35 H 2.742981 4.022201 4.969741 5.021729 4.065986 36 H 7.287378 8.326565 9.605335 10.008506 9.167052 37 H 8.326567 9.166216 10.530184 11.147896 10.474830 38 H 10.060550 10.676082 12.062203 12.863686 12.365114 39 H 8.191988 8.270356 9.572104 10.686442 10.632210 40 H 5.930946 6.198320 7.549143 8.540858 8.353780 41 H 2.150785 1.082289 2.146932 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917606 4.969251 4.035044 45 H 3.457250 4.471187 5.688343 6.113789 5.417554 46 H 3.347458 3.694222 4.800327 5.516627 5.289994 47 H 4.007618 4.731012 5.656734 5.990202 5.435515 48 H 2.667858 3.178203 3.938755 4.281076 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434405 4.966557 4.925384 0.000000 35 H 2.796667 7.125223 4.720291 3.515151 0.000000 36 H 7.805779 8.861818 8.518092 5.285650 5.201923 37 H 9.093308 8.518659 9.254988 5.684063 6.805454 38 H 11.009700 9.277757 10.904855 7.065635 8.938839 39 H 9.467694 7.466556 9.520811 5.037309 8.088518 40 H 7.143592 6.520162 7.581380 2.783076 5.628328 41 H 3.371842 5.124876 4.128237 3.185747 4.516332 42 H 3.388286 7.773736 4.646221 6.937073 6.028488 43 H 2.134549 7.863586 3.942390 6.556770 4.534122 44 H 2.799706 5.165082 2.694313 3.631150 2.580012 45 H 4.099138 4.604479 3.798627 2.526104 3.094581 46 H 4.288492 7.319816 6.177235 2.624049 3.062932 47 H 4.442075 8.545879 6.759355 3.893951 2.514806 48 H 3.111714 7.776598 5.647137 3.725490 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709138 2.464189 0.000000 39 H 6.294402 4.960136 4.302289 0.000000 40 H 4.753684 4.298189 4.959726 2.479197 0.000000 41 H 8.257287 8.866601 10.172105 7.449929 5.536349 42 H 11.070717 12.230981 13.937729 11.671645 9.565968 43 H 9.655852 11.097104 13.091930 11.581330 9.260932 44 H 5.955736 7.009120 8.973036 8.261391 6.070440 45 H 4.829079 5.474616 7.277587 6.601015 4.538326 46 H 5.804382 6.861026 8.438279 6.353413 4.009259 47 H 5.388506 6.968883 8.867535 7.527519 5.133031 48 H 6.710703 8.105462 9.918229 8.070866 5.680699 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484834 5.966562 4.506734 0.000000 45 H 4.552396 7.169210 6.066718 1.778069 0.000000 46 H 3.522710 6.479635 6.126789 4.755429 4.377640 47 H 4.895992 6.910687 6.020164 4.915373 4.848562 48 H 3.518290 5.183626 4.622041 4.442279 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358969 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923849320 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000011 0.000013 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2655 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 34. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000067 -0.000003004 -0.000001229 2 9 -0.000000908 -0.000001344 -0.000000170 3 9 0.000001113 0.000002863 0.000000862 4 8 0.000000321 0.000000883 0.000000107 5 7 -0.000001673 0.000000733 0.000000935 6 7 -0.000002176 0.000001272 0.000000817 7 7 -0.000002571 0.000002045 0.000001452 8 7 0.000000533 -0.000000956 -0.000000380 9 7 0.000001319 0.000001266 0.000000196 10 6 -0.000002922 0.000002437 0.000001992 11 6 -0.000002625 0.000001300 0.000001421 12 6 -0.000001631 -0.000000333 0.000000292 13 6 0.000000053 0.000000154 -0.000000296 14 6 0.000000346 -0.000001377 -0.000000727 15 6 0.000002104 -0.000000773 -0.000000831 16 6 0.000000591 -0.000001371 -0.000000894 17 6 0.000000219 -0.000002640 -0.000001211 18 6 0.000000477 -0.000001541 -0.000000628 19 6 0.000001072 0.000000755 -0.000000054 20 6 0.000000766 -0.000000978 -0.000000631 21 6 0.000000231 -0.000001435 -0.000000821 22 6 0.000000663 -0.000001062 -0.000000494 23 6 0.000000895 0.000000260 -0.000000266 24 6 0.000001554 0.000000634 0.000000341 25 6 0.000000767 0.000000379 -0.000000215 26 6 -0.000000188 0.000000452 0.000000365 27 6 0.000000493 0.000001593 0.000000340 28 6 0.000000428 0.000001848 0.000000789 29 6 0.000000077 0.000001119 0.000000514 30 6 -0.000000435 0.000000109 0.000000031 31 6 -0.000000400 -0.000000364 0.000000266 32 1 -0.000002831 0.000002951 0.000001951 33 1 -0.000002668 0.000000729 0.000001017 34 1 0.000000497 0.000000474 0.000000220 35 1 0.000000116 -0.000001698 -0.000000783 36 1 0.000000012 -0.000003259 -0.000001413 37 1 -0.000000311 -0.000002310 -0.000000909 38 1 0.000000068 -0.000001317 -0.000000621 39 1 0.000001756 0.000001636 0.000000174 40 1 0.000001497 0.000000615 -0.000000216 41 1 0.000000899 0.000002010 0.000000549 42 1 0.000000104 0.000001523 0.000000577 43 1 -0.000000763 -0.000000457 0.000000008 44 1 -0.000001830 -0.000000806 0.000000046 45 1 -0.000001416 -0.000000592 0.000000224 46 1 0.000002204 -0.000000216 -0.000000725 47 1 0.000002191 -0.000001661 -0.000001281 48 1 0.000001915 -0.000000546 -0.000000694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003259 RMS 0.000001256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000097 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 38 51 58 72 90 DE= 1.09D-11 DEPred=-9.24D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00137 0.00201 0.00260 0.00370 0.00522 Eigenvalues --- 0.00720 0.00924 0.01004 0.01439 0.01641 Eigenvalues --- 0.01714 0.01757 0.01861 0.01989 0.02104 Eigenvalues --- 0.02141 0.02153 0.02157 0.02184 0.02203 Eigenvalues --- 0.02209 0.02211 0.02216 0.02234 0.02249 Eigenvalues --- 0.02262 0.02271 0.02290 0.02338 0.02392 Eigenvalues --- 0.02492 0.02602 0.03324 0.04334 0.04507 Eigenvalues --- 0.04794 0.04993 0.05144 0.05529 0.05570 Eigenvalues --- 0.05659 0.06010 0.06620 0.06737 0.07018 Eigenvalues --- 0.08071 0.08509 0.08711 0.09370 0.12604 Eigenvalues --- 0.14300 0.15260 0.15801 0.15929 0.15945 Eigenvalues --- 0.15965 0.15988 0.15994 0.16003 0.16007 Eigenvalues --- 0.16011 0.16030 0.16393 0.17540 0.18080 Eigenvalues --- 0.18620 0.19974 0.21638 0.21736 0.21988 Eigenvalues --- 0.22282 0.22887 0.23007 0.23573 0.23950 Eigenvalues --- 0.24245 0.24629 0.24867 0.24889 0.24992 Eigenvalues --- 0.25175 0.25295 0.25909 0.26240 0.27705 Eigenvalues --- 0.29237 0.30171 0.30458 0.30817 0.31660 Eigenvalues --- 0.33365 0.33591 0.34480 0.34584 0.34604 Eigenvalues --- 0.34668 0.34690 0.34918 0.35308 0.35486 Eigenvalues --- 0.35499 0.35522 0.35552 0.35586 0.35697 Eigenvalues --- 0.35845 0.35982 0.36167 0.36421 0.38165 Eigenvalues --- 0.38282 0.39268 0.39797 0.42172 0.42530 Eigenvalues --- 0.42758 0.43777 0.45501 0.45777 0.45854 Eigenvalues --- 0.46912 0.47046 0.47277 0.47543 0.48020 Eigenvalues --- 0.48414 0.49732 0.50084 0.51415 0.51840 Eigenvalues --- 0.53462 0.53728 0.54366 0.56156 0.60327 Eigenvalues --- 0.65216 0.68389 1.29895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.11587217D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79788 0.20212 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.710500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947536 6.664974 2 9 0 -2.011436 10.803163 2.889713 3 9 0 2.350521 9.529333 -0.057319 4 8 0 1.107022 8.410684 4.442313 5 7 0 1.134138 11.170771 5.057473 6 7 0 2.182760 10.901520 5.860794 7 7 0 2.701597 12.555780 4.412616 8 7 0 -0.483078 7.355949 6.490680 9 7 0 3.712703 4.224901 12.039296 10 6 0 3.095461 11.756190 5.439164 11 6 0 1.462068 12.153106 4.199051 12 6 0 -0.086756 10.392971 5.137944 13 6 0 -0.044988 9.172824 4.182739 14 6 0 -1.330252 8.307987 4.366147 15 6 0 -1.303602 7.079406 3.446991 16 6 0 -1.463267 7.860869 5.798777 17 6 0 -2.194698 7.255978 8.035857 18 6 0 -0.876005 7.013150 7.769685 19 6 0 2.938084 4.698206 11.320446 20 6 0 0.107469 6.424421 8.696817 21 6 0 -0.142995 6.371969 10.074297 22 6 0 0.779601 5.803754 10.938389 23 6 0 1.975765 5.285701 10.427637 24 6 0 2.242400 5.340194 9.055298 25 6 0 1.310168 5.907497 8.199261 26 6 0 0.061124 9.664453 2.744142 27 6 0 1.175340 9.353115 1.965871 28 6 0 1.265913 9.842404 0.671860 29 6 0 0.286739 10.640931 0.103435 30 6 0 -0.829754 10.957570 0.870872 31 6 0 -0.920161 10.467491 2.162851 32 1 0 4.075915 11.808994 5.890735 33 1 0 0.774336 12.537252 3.458016 34 1 0 0.973660 7.975163 5.303820 35 1 0 -2.195496 8.928289 4.118793 36 1 0 -2.751210 7.051488 8.938418 37 1 0 -1.057089 6.792514 10.479357 38 1 0 0.584394 5.766281 12.004022 39 1 0 3.171387 4.937437 8.667831 40 1 0 1.505805 5.947194 7.133997 41 1 0 1.965633 8.736289 2.373687 42 1 0 0.400117 11.002533 -0.911410 43 1 0 -1.629011 11.578387 0.483643 44 1 0 -0.935045 11.038173 4.903732 45 1 0 -0.171279 10.052958 6.171622 46 1 0 -0.415686 6.478950 3.655582 47 1 0 -2.191480 6.465242 3.611226 48 1 0 -1.283143 7.386039 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455296 3.837832 5.507723 2.827939 0.000000 6 N 5.987661 5.140843 6.077426 3.061627 1.348120 7 N 7.641810 5.253910 5.409525 4.441325 2.188839 8 N 2.555507 5.214032 7.458497 2.799409 4.384329 9 N 9.343822 12.639389 13.278578 9.056738 10.180371 10 C 7.260441 5.786912 5.977052 4.017463 2.082112 11 C 6.584016 3.949928 5.078407 3.767088 1.345142 12 C 4.072474 2.987840 5.803185 2.416293 1.449838 13 C 4.022177 2.863012 4.882997 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723282 3.831182 5.624496 2.928153 5.027475 16 C 1.734116 4.173755 7.184888 2.957816 4.272177 17 C 1.716956 6.252912 9.556499 5.014804 5.939489 18 C 2.539531 6.282318 8.831967 4.117875 5.355612 19 C 8.188708 11.525862 12.374917 8.027702 9.185486 20 C 3.984514 7.575328 9.555452 4.800536 6.068502 21 C 4.696658 8.645507 10.901203 6.118672 7.058902 22 C 6.071681 9.877507 11.715516 7.007302 7.969676 23 C 6.755360 10.156794 11.317384 6.807668 8.011308 24 C 6.293536 9.271116 10.029974 5.656556 7.155871 25 C 4.977568 7.949333 9.075856 4.519057 6.132200 26 C 5.240835 2.369252 3.620467 2.355764 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586583 28 C 7.575755 4.072216 1.343909 4.036258 4.584269 29 C 7.801878 3.615422 2.349614 4.946991 5.053841 30 C 6.868979 2.344340 3.607707 4.795093 4.629250 31 C 5.549116 1.353472 4.062838 3.679113 3.618506 32 H 8.065812 6.861024 6.599483 4.739278 3.123412 33 H 6.731874 3.330249 4.887691 4.255359 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209104 35 H 2.834441 2.249370 6.202213 3.358453 4.122658 36 H 2.452820 7.156058 10.634410 6.078514 6.864850 37 H 4.417723 8.637058 11.407170 6.614208 7.305302 38 H 6.771090 10.732154 12.757575 8.027792 8.818462 39 H 7.120635 9.729082 9.893815 5.846370 7.485955 40 H 4.918538 7.346113 8.078385 3.670556 5.633458 41 H 6.582491 4.511688 2.585895 2.263282 3.717633 42 H 8.834336 4.505982 2.589182 5.989970 6.016200 43 H 7.291886 2.556638 4.508652 5.761188 5.359204 44 H 4.094730 2.295674 6.138695 3.359560 2.079119 45 H 3.531315 3.836654 6.740428 2.705851 2.048157 46 H 4.207404 4.672450 5.544581 2.582476 5.136189 47 H 3.481077 4.401200 6.593683 3.918618 5.940823 48 H 4.619248 3.528190 4.881582 3.307364 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441952 0.000000 9 N 9.224524 11.339846 7.628576 0.000000 10 C 1.319566 1.359512 5.768340 10.033097 0.000000 11 C 2.201648 1.320678 5.661084 11.375026 2.088874 12 C 2.435536 3.602604 3.348204 10.005480 3.474997 13 C 3.281329 4.363595 2.969773 10.016370 4.256149 14 C 4.615369 5.856766 2.477443 10.048890 5.712128 15 C 5.708741 6.853081 3.164456 10.350807 6.722560 16 C 4.747937 6.427263 1.301709 8.885663 6.007066 17 C 6.097788 8.074000 2.308075 7.753214 7.414884 18 C 5.302766 7.402019 1.381215 6.860040 6.610620 19 C 8.298157 10.464965 6.488033 1.157928 9.188546 20 C 5.691597 7.916908 2.466481 5.385886 6.925905 21 C 6.609053 8.853578 3.731780 4.830893 7.807810 22 C 7.330623 9.584864 4.877066 3.508256 8.428296 23 C 7.241294 9.463686 5.082466 2.596092 8.246564 24 C 6.413794 8.592440 4.250737 3.508548 7.414118 25 C 5.583019 7.776530 2.869319 4.832098 6.709144 26 C 3.968021 4.256251 4.434173 11.372011 4.565710 27 C 4.310786 4.309650 5.216601 11.584933 4.639547 28 C 5.374697 4.839096 6.565066 12.913625 5.453165 29 C 6.067123 5.297851 7.223616 13.977390 6.132106 30 C 5.829039 5.250587 6.683869 13.809288 6.075722 31 C 4.846780 4.747581 5.348163 12.568911 5.340430 32 H 2.099629 2.152039 6.401090 9.770117 1.080738 33 H 3.229956 2.150799 6.133844 12.303151 3.150019 34 H 3.214919 4.976149 1.978420 8.181287 4.337801 35 H 5.108555 6.101356 3.321217 10.943630 6.142852 36 H 6.974136 8.972916 3.350902 7.706310 8.280251 37 H 6.979375 9.173238 4.068966 5.637105 8.202761 38 H 8.164846 10.402369 5.836392 3.487609 9.234816 39 H 6.665367 8.738804 4.893290 3.488195 7.544895 40 H 5.159909 7.246326 2.520735 5.647888 6.256509 41 H 4.110387 4.391741 4.985093 10.808740 4.448985 42 H 7.003625 6.004552 8.298708 14.987671 6.939933 43 H 6.625821 5.928432 7.431464 14.701727 6.849047 44 H 3.264253 3.971082 4.035028 10.905893 4.128827 45 H 2.521541 4.196622 2.733656 9.136802 3.756205 46 H 5.583368 6.871565 2.968409 9.613064 6.584723 47 H 6.623828 7.853603 3.464572 10.531423 7.699820 48 H 6.029624 6.830794 4.169453 11.308849 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827260 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956860 2.518793 1.506664 2.483360 17 C 7.216293 4.762567 4.810621 3.914175 4.677918 18 C 6.680955 4.355705 4.268602 3.669743 4.344296 19 C 10.414817 8.933271 8.936877 8.922527 9.254907 20 C 7.408284 5.334106 5.287141 4.936554 5.475472 21 C 8.397398 6.367040 6.524174 6.143348 6.765254 22 C 9.284326 7.446922 7.594036 7.342821 7.879598 23 C 9.285496 7.636692 7.628363 7.536951 7.918399 24 C 8.402846 6.804498 6.607800 6.599984 6.859453 25 C 7.418381 5.607364 5.350818 5.237073 5.548805 26 C 3.205120 2.506571 1.523981 2.531171 3.006483 27 C 3.592945 3.568787 2.536969 3.623756 3.675408 28 C 4.221243 4.698802 3.806976 4.768885 4.683794 29 C 4.521298 5.054430 4.348115 5.121328 5.137413 30 C 4.214087 4.367920 3.843129 4.414491 4.679859 31 C 3.558429 3.090517 2.553829 3.112257 3.643510 32 H 3.132475 4.460901 5.181552 6.618765 7.568361 33 H 1.081515 2.856848 3.537781 4.810476 5.840038 34 H 4.349053 2.645334 1.931024 2.509584 3.071826 35 H 4.876849 2.762381 2.165311 1.092980 2.159899 36 H 8.138785 5.719128 5.868577 4.950109 5.679095 37 H 8.632748 6.514256 6.807174 6.304174 7.042531 38 H 10.123212 8.306608 8.554129 8.274254 8.860677 39 H 8.657808 7.269006 6.956983 7.080243 7.202133 40 H 6.865069 5.126931 4.638919 4.612761 4.771655 41 H 3.906426 3.820735 2.739676 3.875074 3.819050 42 H 5.344938 6.099451 5.431050 6.173116 6.106492 43 H 4.867168 5.044431 4.688196 5.085136 5.397051 44 H 2.736019 1.091208 2.188964 2.810534 4.234356 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001446 4.198232 2.769885 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239787 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487239 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319568 6.777484 27 C 4.886739 7.252577 6.585416 10.596392 7.417765 28 C 6.136789 8.537791 7.935465 11.943672 8.799121 29 C 6.574814 8.974339 8.560616 12.967919 9.573782 30 C 5.854497 8.179356 7.946962 12.750287 9.092482 31 C 4.506595 6.813991 6.585667 11.490529 7.752106 32 H 6.802843 8.040652 7.145074 9.018854 7.253709 33 H 5.688109 7.593659 7.199293 11.311509 8.078147 34 H 2.489308 4.244967 3.229120 7.127216 3.829820 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734894 2.724664 4.588568 2.160819 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776289 4.027405 2.685774 4.597580 2.150696 41 H 4.924932 7.180518 6.337263 9.863887 6.984230 42 H 7.639952 10.041082 9.638728 13.993002 10.647196 43 H 6.488302 8.720044 8.631038 13.624667 9.850633 44 H 3.342960 5.069707 4.941455 9.816849 6.063088 45 H 2.571673 3.923353 3.505835 8.053067 4.429514 46 H 2.756884 4.791186 4.174099 8.553886 5.068601 47 H 2.695079 4.494734 4.395846 9.426925 5.581225 48 H 3.437677 5.711747 5.399167 10.229303 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086632 9.048503 7.955367 6.740412 27 C 8.739097 9.657155 9.422634 8.215968 7.123596 28 C 10.121006 11.043043 10.790858 9.565848 8.493952 29 C 10.854805 11.875917 11.752465 10.585758 9.433727 30 C 10.305455 11.423954 11.461797 10.391240 9.153567 31 C 8.942498 10.082148 10.175659 9.154059 7.887088 32 H 8.053735 8.509254 8.218727 7.431125 6.914211 33 H 9.089961 10.064591 10.129366 9.234848 8.168242 34 H 5.155056 6.041609 5.872898 4.756717 3.573802 35 H 6.798203 8.069746 8.394604 7.545756 6.169691 36 H 2.924851 4.245392 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150513 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130199 8.762007 7.500266 6.509148 42 H 11.934105 12.945618 12.796047 11.609968 10.478164 43 H 11.013432 12.183986 12.307532 11.286105 10.016414 44 H 7.009675 8.170449 8.489834 7.732957 6.498102 45 H 5.364825 6.456157 6.741677 6.029227 4.846736 46 H 6.425396 7.411065 7.280358 6.125286 4.893890 47 H 6.780581 7.934243 8.075934 7.110763 5.798508 48 H 7.825678 8.926522 8.915931 7.805361 6.523533 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463445 6.245017 7.015344 7.070327 33 H 3.044875 3.539214 3.907239 3.884199 3.429551 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287377 8.326566 9.605336 10.008505 9.167048 37 H 8.326583 9.166235 10.530202 11.147912 10.474844 38 H 10.060563 10.676098 12.062219 12.863700 12.365125 39 H 8.191977 8.270349 9.572099 10.686435 10.632201 40 H 5.930931 6.198309 7.549134 8.540848 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347461 3.694227 4.800333 5.516632 5.289999 47 H 4.007619 4.731013 5.656736 5.990204 5.435517 48 H 2.667859 3.178203 3.938756 4.281079 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966560 4.925381 0.000000 35 H 2.796665 7.125225 4.720291 3.515151 0.000000 36 H 7.805776 8.861821 8.518092 5.285654 5.201921 37 H 9.093321 8.518700 9.255018 5.684082 6.805459 38 H 11.009710 9.277790 10.904877 7.065649 8.938843 39 H 9.467683 7.466507 9.520778 5.037297 8.088515 40 H 7.143577 6.520113 7.581343 2.783054 5.628323 41 H 3.371842 5.124883 4.128230 3.185749 4.516332 42 H 3.388286 7.773740 4.646213 6.937074 6.028486 43 H 2.134549 7.863587 3.942385 6.556769 4.534120 44 H 2.799702 5.165080 2.694312 3.631150 2.580015 45 H 4.099136 4.604477 3.798626 2.526103 3.094583 46 H 4.288496 7.319819 6.177233 2.624047 3.062932 47 H 4.442076 8.545881 6.759353 3.893950 2.514805 48 H 3.111717 7.776600 5.647134 3.725487 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866622 10.172125 7.449924 5.536339 42 H 11.070715 12.230997 13.937743 11.671640 9.565959 43 H 9.655847 11.097116 13.091940 11.581320 9.260920 44 H 5.955737 7.009144 8.973051 8.261368 6.070412 45 H 4.829082 5.474645 7.277605 6.600987 4.538290 46 H 5.804381 6.861022 8.438277 6.353424 4.009273 47 H 5.388503 6.968872 8.867528 7.527535 5.133051 48 H 6.710701 8.105459 9.918228 8.070873 5.680707 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506730 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522714 6.479641 6.126795 4.755431 4.377640 47 H 4.895992 6.910689 6.020166 4.915374 4.848562 48 H 3.518288 5.183629 4.622046 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924903873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000015 -0.000003 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2588 2498. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000066 -0.000002965 -0.000001268 2 9 -0.000000997 -0.000001309 -0.000000250 3 9 0.000001014 0.000002891 0.000000918 4 8 0.000000382 0.000000880 0.000000266 5 7 -0.000002030 0.000000788 0.000000786 6 7 -0.000002025 0.000001435 0.000001267 7 7 -0.000003027 0.000002156 0.000001630 8 7 0.000000636 -0.000000880 -0.000000476 9 7 0.000001291 0.000001241 0.000000161 10 6 -0.000002570 0.000002159 0.000001697 11 6 -0.000002530 0.000001267 0.000001196 12 6 -0.000001383 -0.000000321 0.000000238 13 6 -0.000000091 -0.000000001 0.000000013 14 6 0.000000552 -0.000001096 -0.000000598 15 6 0.000001855 -0.000000892 -0.000000896 16 6 0.000000335 -0.000001520 -0.000000793 17 6 0.000000267 -0.000002625 -0.000001151 18 6 0.000000441 -0.000001556 -0.000000691 19 6 0.000001229 0.000000714 0.000000078 20 6 0.000000612 -0.000000902 -0.000000575 21 6 0.000000199 -0.000001436 -0.000000746 22 6 0.000000324 -0.000000854 -0.000000444 23 6 0.000000924 0.000000222 -0.000000193 24 6 0.000001374 0.000000736 -0.000000185 25 6 0.000001144 0.000000206 -0.000000237 26 6 -0.000000028 0.000000368 0.000000180 27 6 0.000000501 0.000001483 0.000000477 28 6 0.000000557 0.000001846 0.000000581 29 6 0.000000068 0.000001168 0.000000476 30 6 -0.000000446 0.000000102 0.000000166 31 6 -0.000000469 -0.000000266 -0.000000006 32 1 -0.000002788 0.000002936 0.000002009 33 1 -0.000002563 0.000000807 0.000001113 34 1 0.000000545 0.000000541 0.000000089 35 1 0.000000115 -0.000001751 -0.000000747 36 1 0.000000028 -0.000003295 -0.000001372 37 1 -0.000000265 -0.000002270 -0.000000863 38 1 0.000000060 -0.000001286 -0.000000535 39 1 0.000001837 0.000001557 0.000000144 40 1 0.000001518 0.000000560 -0.000000187 41 1 0.000000863 0.000002025 0.000000597 42 1 0.000000125 0.000001504 0.000000586 43 1 -0.000000806 -0.000000463 0.000000043 44 1 -0.000001844 -0.000000891 0.000000139 45 1 -0.000001475 -0.000000579 0.000000177 46 1 0.000002251 -0.000000199 -0.000000715 47 1 0.000002273 -0.000001629 -0.000001312 48 1 0.000001952 -0.000000605 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000023 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 91 DE= -2.96D-11 DEPred=-1.71D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 4.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00201 0.00349 0.00406 0.00531 Eigenvalues --- 0.00718 0.00920 0.00963 0.01386 0.01624 Eigenvalues --- 0.01706 0.01720 0.01863 0.01989 0.02104 Eigenvalues --- 0.02140 0.02153 0.02157 0.02183 0.02202 Eigenvalues --- 0.02209 0.02210 0.02211 0.02234 0.02244 Eigenvalues --- 0.02266 0.02270 0.02286 0.02326 0.02400 Eigenvalues --- 0.02494 0.02606 0.03333 0.04326 0.04544 Eigenvalues --- 0.04949 0.05058 0.05134 0.05506 0.05565 Eigenvalues --- 0.05660 0.05985 0.06736 0.06888 0.07911 Eigenvalues --- 0.08205 0.08538 0.08685 0.09394 0.12708 Eigenvalues --- 0.14234 0.15377 0.15601 0.15930 0.15947 Eigenvalues --- 0.15979 0.15989 0.15993 0.16004 0.16007 Eigenvalues --- 0.16019 0.16030 0.16233 0.17595 0.18087 Eigenvalues --- 0.18402 0.20007 0.21659 0.21965 0.22199 Eigenvalues --- 0.22338 0.22957 0.23019 0.23528 0.23867 Eigenvalues --- 0.24266 0.24618 0.24801 0.24910 0.24971 Eigenvalues --- 0.25128 0.25319 0.25933 0.26292 0.27992 Eigenvalues --- 0.29249 0.29993 0.30418 0.30475 0.31800 Eigenvalues --- 0.33387 0.33848 0.34512 0.34562 0.34611 Eigenvalues --- 0.34683 0.34717 0.34906 0.35294 0.35487 Eigenvalues --- 0.35500 0.35524 0.35563 0.35594 0.35658 Eigenvalues --- 0.35849 0.35993 0.36186 0.36766 0.38204 Eigenvalues --- 0.38894 0.39279 0.39831 0.42179 0.42536 Eigenvalues --- 0.42870 0.43924 0.45629 0.45774 0.45855 Eigenvalues --- 0.46925 0.47083 0.47285 0.47502 0.48052 Eigenvalues --- 0.48354 0.49622 0.50685 0.50993 0.52332 Eigenvalues --- 0.53462 0.53830 0.54160 0.56105 0.60346 Eigenvalues --- 0.65060 0.68317 1.30138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-6.08289483D-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= 1.52422196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.286537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947535 6.664973 2 9 0 -2.011435 10.803162 2.889713 3 9 0 2.350523 9.529334 -0.057319 4 8 0 1.107024 8.410686 4.442314 5 7 0 1.134135 11.170775 5.057474 6 7 0 2.182759 10.901524 5.860792 7 7 0 2.701591 12.555787 4.412617 8 7 0 -0.483076 7.355950 6.490681 9 7 0 3.712699 4.224892 12.039295 10 6 0 3.095457 11.756196 5.439162 11 6 0 1.462062 12.153112 4.199053 12 6 0 -0.086757 10.392972 5.137944 13 6 0 -0.044987 9.172824 4.182739 14 6 0 -1.330250 8.307987 4.366147 15 6 0 -1.303599 7.079405 3.446991 16 6 0 -1.463265 7.860869 5.798777 17 6 0 -2.194696 7.255979 8.035857 18 6 0 -0.876003 7.013151 7.769685 19 6 0 2.938081 4.698199 11.320446 20 6 0 0.107470 6.424421 8.696817 21 6 0 -0.142990 6.371979 10.074298 22 6 0 0.779606 5.803762 10.938390 23 6 0 1.975763 5.285696 10.427637 24 6 0 2.242395 5.340181 9.055297 25 6 0 1.310164 5.907487 8.199260 26 6 0 0.061125 9.664453 2.744142 27 6 0 1.175342 9.353116 1.965871 28 6 0 1.265914 9.842404 0.671861 29 6 0 0.286740 10.640929 0.103435 30 6 0 -0.829754 10.957568 0.870871 31 6 0 -0.920160 10.467490 2.162850 32 1 0 4.075912 11.809001 5.890731 33 1 0 0.774328 12.537259 3.458021 34 1 0 0.973663 7.975166 5.303821 35 1 0 -2.195495 8.928288 4.118792 36 1 0 -2.751209 7.051488 8.938418 37 1 0 -1.057079 6.792533 10.479359 38 1 0 0.584402 5.766296 12.004024 39 1 0 3.171376 4.937414 8.667828 40 1 0 1.505797 5.947176 7.133995 41 1 0 1.965635 8.736291 2.373688 42 1 0 0.400118 11.002530 -0.911411 43 1 0 -1.629012 11.578384 0.483641 44 1 0 -0.935047 11.038172 4.903732 45 1 0 -0.171279 10.052959 6.171622 46 1 0 -0.415684 6.478948 3.655585 47 1 0 -2.191478 6.465242 3.611223 48 1 0 -1.283136 7.386038 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455296 3.837830 5.507724 2.827940 0.000000 6 N 5.987662 5.140842 6.077424 3.061626 1.348120 7 N 7.641809 5.253908 5.409528 4.441327 2.188839 8 N 2.555507 5.214032 7.458497 2.799409 4.384329 9 N 9.343822 12.639391 13.278580 9.056740 10.180379 10 C 7.260441 5.786910 5.977052 4.017463 2.082112 11 C 6.584014 3.949926 5.078413 3.767091 1.345142 12 C 4.072473 2.987840 5.803186 2.416293 1.449838 13 C 4.022177 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723282 3.831183 5.624495 2.928153 5.027475 16 C 1.734116 4.173755 7.184887 2.957816 4.272177 17 C 1.716956 6.252911 9.556498 5.014804 5.939488 18 C 2.539531 6.282318 8.831966 4.117876 5.355612 19 C 8.188708 11.525864 12.374918 8.027704 9.185493 20 C 3.984514 7.575328 9.555452 4.800537 6.068504 21 C 4.696659 8.645504 10.901200 6.118669 7.058897 22 C 6.071681 9.877506 11.715514 7.007301 7.969673 23 C 6.755360 10.156795 11.317385 6.807669 8.011313 24 C 6.293535 9.271120 10.029978 5.656561 7.155883 25 C 4.977567 7.949337 9.075859 4.519062 6.132211 26 C 5.240835 2.369252 3.620467 2.355763 2.961732 27 C 6.417437 3.621003 2.346359 2.650586 3.586584 28 C 7.575755 4.072216 1.343909 4.036258 4.584270 29 C 7.801877 3.615422 2.349614 4.946991 5.053842 30 C 6.868978 2.344340 3.607707 4.795093 4.629250 31 C 5.549115 1.353472 4.062838 3.679113 3.618506 32 H 8.065813 6.861022 6.599481 4.739278 3.123412 33 H 6.731872 3.330247 4.887701 4.255364 2.134242 34 H 4.165477 4.768259 5.749174 0.974504 3.209105 35 H 2.834441 2.249371 6.202212 3.358453 4.122658 36 H 2.452820 7.156057 10.634409 6.078514 6.864849 37 H 4.417724 8.637052 11.407164 6.614202 7.305290 38 H 6.771091 10.732151 12.757571 8.027789 8.818456 39 H 7.120634 9.729088 9.893822 5.846378 7.485973 40 H 4.918536 7.346119 8.078392 3.670566 5.633477 41 H 6.582491 4.511688 2.585895 2.263281 3.717634 42 H 8.834336 4.505982 2.589182 5.989970 6.016201 43 H 7.291885 2.556638 4.508652 5.761188 5.359204 44 H 4.094728 2.295674 6.138696 3.359560 2.079119 45 H 3.531315 3.836654 6.740428 2.705850 2.048157 46 H 4.207402 4.672452 5.544583 2.582478 5.136192 47 H 3.481078 4.401198 6.593681 3.918620 5.940823 48 H 4.619249 3.528191 4.881578 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441953 0.000000 9 N 9.224534 11.339858 7.628576 0.000000 10 C 1.319566 1.359512 5.768341 10.033109 0.000000 11 C 2.201648 1.320678 5.661085 11.375036 2.088874 12 C 2.435536 3.602604 3.348203 10.005484 3.474997 13 C 3.281328 4.363596 2.969772 10.016372 4.256148 14 C 4.615369 5.856766 2.477443 10.048891 5.712128 15 C 5.708740 6.853083 3.164456 10.350805 6.722560 16 C 4.747938 6.427264 1.301709 8.885663 6.007066 17 C 6.097788 8.073999 2.308075 7.753214 7.414884 18 C 5.302767 7.402020 1.381215 6.860040 6.610621 19 C 8.298166 10.464976 6.488034 1.157928 9.188557 20 C 5.691600 7.916911 2.466481 5.385886 6.925908 21 C 6.609048 8.853573 3.731779 4.830894 7.807805 22 C 7.330621 9.584862 4.877066 3.508256 8.428294 23 C 7.241301 9.463694 5.082466 2.596092 8.246573 24 C 6.413809 8.592457 4.250737 3.508548 7.414135 25 C 5.583033 7.776544 2.869320 4.832098 6.709159 26 C 3.968020 4.256252 4.434173 11.372013 4.565709 27 C 4.310785 4.309652 5.216600 11.584935 4.639546 28 C 5.374695 4.839098 6.565066 12.913627 5.453164 29 C 6.067122 5.297852 7.223615 13.977392 6.132105 30 C 5.829038 5.250587 6.683868 13.809290 6.075720 31 C 4.846779 4.747580 5.348162 12.568913 5.340428 32 H 2.099629 2.152039 6.401091 9.770131 1.080738 33 H 3.229956 2.150799 6.133845 12.303160 3.150019 34 H 3.214919 4.976150 1.978421 8.181289 4.337801 35 H 5.108555 6.101355 3.321217 10.943631 6.142851 36 H 6.974137 8.972915 3.350902 7.706309 8.280252 37 H 6.979363 9.173225 4.068964 5.637106 8.202749 38 H 8.164840 10.402362 5.836391 3.487609 9.234810 39 H 6.665389 8.738829 4.893292 3.488196 7.544921 40 H 5.159931 7.246349 2.520737 5.647889 6.256532 41 H 4.110385 4.391744 4.985093 10.808742 4.448984 42 H 7.003624 6.004553 8.298707 14.987674 6.939932 43 H 6.625820 5.928430 7.431463 14.701730 6.849045 44 H 3.264253 3.971081 4.035027 10.905897 4.128827 45 H 2.521542 4.196621 2.733655 9.136806 3.756206 46 H 5.583370 6.871570 2.968408 9.613060 6.584725 47 H 6.623828 7.853604 3.464574 10.531423 7.699821 48 H 6.029621 6.830793 4.169453 11.308846 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518793 1.506664 2.483360 17 C 7.216291 4.762566 4.810620 3.914175 4.677919 18 C 6.680955 4.355704 4.268601 3.669743 4.344296 19 C 10.414826 8.933275 8.936879 8.922527 9.254905 20 C 7.408286 5.334107 5.287141 4.936554 5.475471 21 C 8.397393 6.367035 6.524171 6.143347 6.765254 22 C 9.284323 7.446919 7.594034 7.342821 7.879598 23 C 9.285502 7.636694 7.628364 7.536951 7.918398 24 C 8.402860 6.804506 6.607805 6.599984 6.859450 25 C 7.418394 5.607372 5.350823 5.237074 5.548802 26 C 3.205123 2.506571 1.523981 2.531171 3.006483 27 C 3.592950 3.568787 2.536968 3.623756 3.675408 28 C 4.221247 4.698803 3.806976 4.768884 4.683793 29 C 4.521302 5.054431 4.348114 5.121327 5.137412 30 C 4.214088 4.367920 3.843129 4.414491 4.679858 31 C 3.558430 3.090518 2.553829 3.112257 3.643510 32 H 3.132476 4.460902 5.181551 6.618765 7.568361 33 H 1.081515 2.856847 3.537784 4.810477 5.840041 34 H 4.349055 2.645334 1.931024 2.509585 3.071827 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138783 5.719127 5.868576 4.950109 5.679095 37 H 8.632735 6.514245 6.807168 6.304172 7.042532 38 H 10.123205 8.306602 8.554126 8.274253 8.860678 39 H 8.657829 7.269018 6.956990 7.080244 7.202129 40 H 6.865089 5.126944 4.638928 4.612762 4.771650 41 H 3.906432 3.820735 2.739676 3.875073 3.819050 42 H 5.344942 6.099451 5.431050 6.173115 6.106491 43 H 4.867169 5.044432 4.688196 5.085136 5.397050 44 H 2.736018 1.091208 2.188964 2.810533 4.234355 45 H 3.312020 1.091441 2.178587 2.765481 4.189008 46 H 6.001451 4.198233 2.769887 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758792 10.319570 6.777484 27 C 4.886738 7.252577 6.585416 10.596394 7.417765 28 C 6.136788 8.537791 7.935464 11.943674 8.799121 29 C 6.574814 8.974338 8.560615 12.967921 9.573782 30 C 5.854497 8.179355 7.946961 12.750289 9.092482 31 C 4.506595 6.813990 6.585666 11.490531 7.752106 32 H 6.802844 8.040653 7.145076 9.018867 7.253713 33 H 5.688109 7.593656 7.199292 11.311517 8.078148 34 H 2.489310 4.244968 3.229121 7.127217 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818109 2.734896 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597581 2.150696 41 H 4.924931 7.180518 6.337262 9.863889 6.984230 42 H 7.639951 10.041081 9.638727 13.993004 10.647195 43 H 6.488302 8.720043 8.631037 13.624669 9.850632 44 H 3.342959 5.069705 4.941454 9.816852 6.063087 45 H 2.571672 3.923351 3.505834 8.053071 4.429514 46 H 2.756883 4.791185 4.174097 8.553882 5.068598 47 H 2.695081 4.494737 4.395848 9.426926 5.581227 48 H 3.437677 5.711747 5.399167 10.229300 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086630 9.048505 7.955371 6.740416 27 C 8.739094 9.657153 9.422635 8.215972 7.123600 28 C 10.121003 11.043041 10.790859 9.565852 8.493955 29 C 10.854802 11.875915 11.752467 10.585762 9.433730 30 C 10.305452 11.423952 11.461798 10.391244 9.153570 31 C 8.942495 10.082146 10.175660 9.154063 7.887092 32 H 8.053731 8.509253 8.218737 7.431144 6.914227 33 H 9.089955 10.064588 10.129371 9.234861 8.168253 34 H 5.155054 6.041608 5.872899 4.756721 3.573807 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924853 4.245393 5.261184 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326804 9.130197 8.762008 7.500270 6.509152 42 H 11.934102 12.945616 12.796048 11.609972 10.478167 43 H 11.013429 12.183984 12.307533 11.286109 10.016417 44 H 7.009670 8.170445 8.489836 7.732964 6.498108 45 H 5.364820 6.456154 6.741679 6.029235 4.846744 46 H 6.425394 7.411063 7.280355 6.125281 4.893885 47 H 6.780586 7.934247 8.075935 7.110761 5.798506 48 H 7.825678 8.926521 8.915929 7.805357 6.523530 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533410 5.463443 6.245014 7.015342 7.070325 33 H 3.044881 3.539222 3.907249 3.884207 3.429555 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021726 4.065983 36 H 7.287377 8.326566 9.605335 10.008504 9.167047 37 H 8.326577 9.166229 10.530196 11.147906 10.474838 38 H 10.060560 10.676095 12.062216 12.863696 12.365122 39 H 8.191984 8.270357 9.572106 10.686442 10.632207 40 H 5.930939 6.198317 7.549141 8.540855 8.353775 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969248 4.035041 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347464 3.694229 4.800335 5.516634 5.290001 47 H 4.007618 4.731012 5.656734 5.990201 5.435514 48 H 2.667857 3.178200 3.938753 4.281076 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966559 4.925384 0.000000 35 H 2.796664 7.125224 4.720291 3.515152 0.000000 36 H 7.805775 8.861823 8.518089 5.285655 5.201921 37 H 9.093315 8.518688 9.255005 5.684077 6.805457 38 H 11.009707 9.277784 10.904870 7.065646 8.938842 39 H 9.467690 7.466536 9.520797 5.037303 8.088517 40 H 7.143584 6.520138 7.581361 2.783065 5.628325 41 H 3.371842 5.124881 4.128238 3.185749 4.516332 42 H 3.388286 7.773738 4.646220 6.937074 6.028485 43 H 2.134549 7.863585 3.942388 6.556770 4.534119 44 H 2.799703 5.165080 2.694310 3.631150 2.580014 45 H 4.099136 4.604478 3.798625 2.526103 3.094583 46 H 4.288498 7.319821 6.177240 2.624049 3.062932 47 H 4.442074 8.545882 6.759354 3.893953 2.514804 48 H 3.111717 7.776597 5.647136 3.725486 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257291 8.866616 10.172121 7.449931 5.536347 42 H 11.070715 12.230991 13.937739 11.671646 9.565966 43 H 9.655846 11.097110 13.091936 11.581326 9.260926 44 H 5.955735 7.009134 8.973045 8.261378 6.070423 45 H 4.829081 5.474633 7.277598 6.600999 4.538304 46 H 5.804379 6.861022 8.438275 6.353417 4.009266 47 H 5.388506 6.968879 8.867533 7.527530 5.133045 48 H 6.710702 8.105460 9.918227 8.070868 5.680701 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966559 4.506731 0.000000 45 H 4.552397 7.169208 6.066716 1.778070 0.000000 46 H 3.522716 6.479643 6.126796 4.755432 4.377640 47 H 4.895992 6.910685 6.020163 4.915373 4.848563 48 H 3.518285 5.183626 4.622045 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923090394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000117 -0.000002936 -0.000001238 2 9 -0.000001003 -0.000001326 -0.000000257 3 9 0.000001015 0.000002894 0.000000912 4 8 0.000000444 0.000000851 0.000000227 5 7 -0.000002140 0.000000870 0.000000819 6 7 -0.000001949 0.000001323 0.000001183 7 7 -0.000003033 0.000002126 0.000001666 8 7 0.000000604 -0.000000986 -0.000000558 9 7 0.000001313 0.000001247 0.000000175 10 6 -0.000002611 0.000002293 0.000001704 11 6 -0.000002388 0.000001166 0.000001155 12 6 -0.000001475 -0.000000318 0.000000306 13 6 -0.000000058 -0.000000013 0.000000052 14 6 0.000000581 -0.000001093 -0.000000573 15 6 0.000001843 -0.000000880 -0.000000862 16 6 0.000000344 -0.000001458 -0.000000801 17 6 0.000000199 -0.000002684 -0.000001162 18 6 0.000000446 -0.000001512 -0.000000604 19 6 0.000001042 0.000000839 -0.000000095 20 6 0.000000604 -0.000000927 -0.000000607 21 6 0.000000229 -0.000001480 -0.000000670 22 6 0.000000354 -0.000000937 -0.000000497 23 6 0.000001015 0.000000174 -0.000000159 24 6 0.000001397 0.000000787 -0.000000038 25 6 0.000001181 0.000000187 -0.000000224 26 6 0.000000000 0.000000416 0.000000195 27 6 0.000000516 0.000001451 0.000000444 28 6 0.000000527 0.000001843 0.000000601 29 6 0.000000095 0.000001191 0.000000469 30 6 -0.000000426 0.000000098 0.000000152 31 6 -0.000000481 -0.000000239 0.000000005 32 1 -0.000002812 0.000002939 0.000002000 33 1 -0.000002557 0.000000776 0.000001083 34 1 0.000000464 0.000000567 0.000000081 35 1 0.000000114 -0.000001733 -0.000000766 36 1 0.000000020 -0.000003287 -0.000001367 37 1 -0.000000305 -0.000002307 -0.000000851 38 1 0.000000027 -0.000001321 -0.000000560 39 1 0.000001851 0.000001622 0.000000141 40 1 0.000001567 0.000000607 -0.000000199 41 1 0.000000848 0.000002027 0.000000590 42 1 0.000000121 0.000001504 0.000000593 43 1 -0.000000811 -0.000000457 0.000000040 44 1 -0.000001850 -0.000000894 0.000000136 45 1 -0.000001478 -0.000000571 0.000000195 46 1 0.000002265 -0.000000188 -0.000000725 47 1 0.000002295 -0.000001631 -0.000001306 48 1 0.000001941 -0.000000621 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000319 RMS 0.000000067 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 92 DE= 2.41D-11 DEPred=-1.29D-12 R=-1.87D+01 Trust test=-1.87D+01 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00193 0.00353 0.00514 0.00712 Eigenvalues --- 0.00838 0.00918 0.01140 0.01420 0.01645 Eigenvalues --- 0.01695 0.01779 0.01861 0.01984 0.02104 Eigenvalues --- 0.02140 0.02153 0.02160 0.02182 0.02202 Eigenvalues --- 0.02210 0.02210 0.02220 0.02234 0.02251 Eigenvalues --- 0.02264 0.02270 0.02285 0.02379 0.02428 Eigenvalues --- 0.02497 0.02671 0.03257 0.04249 0.04545 Eigenvalues --- 0.04966 0.05149 0.05385 0.05546 0.05576 Eigenvalues --- 0.05671 0.06051 0.06717 0.06944 0.08015 Eigenvalues --- 0.08494 0.08652 0.09018 0.09766 0.12746 Eigenvalues --- 0.14578 0.15247 0.15799 0.15920 0.15951 Eigenvalues --- 0.15975 0.15989 0.15992 0.16004 0.16007 Eigenvalues --- 0.16020 0.16031 0.16315 0.17677 0.18125 Eigenvalues --- 0.18679 0.20038 0.21764 0.21973 0.22144 Eigenvalues --- 0.22584 0.22976 0.23042 0.23558 0.23972 Eigenvalues --- 0.24417 0.24597 0.24766 0.24943 0.24975 Eigenvalues --- 0.25130 0.25350 0.25926 0.26327 0.28366 Eigenvalues --- 0.29276 0.30342 0.30400 0.30765 0.32061 Eigenvalues --- 0.33400 0.34077 0.34547 0.34566 0.34613 Eigenvalues --- 0.34693 0.34785 0.35030 0.35300 0.35488 Eigenvalues --- 0.35497 0.35526 0.35563 0.35599 0.35684 Eigenvalues --- 0.35752 0.35995 0.36173 0.37470 0.38060 Eigenvalues --- 0.39384 0.39651 0.40034 0.42396 0.42528 Eigenvalues --- 0.42947 0.43898 0.45491 0.45842 0.45920 Eigenvalues --- 0.46912 0.47129 0.47324 0.47570 0.48062 Eigenvalues --- 0.48169 0.49879 0.50280 0.52003 0.53357 Eigenvalues --- 0.53735 0.54139 0.55901 0.56427 0.60344 Eigenvalues --- 0.65007 0.68321 1.30152 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.99119448D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50686946D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 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D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.470109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947542 6.664977 2 9 0 -2.011436 10.803163 2.889714 3 9 0 2.350519 9.529330 -0.057321 4 8 0 1.107021 8.410685 4.442314 5 7 0 1.134141 11.170772 5.057470 6 7 0 2.182759 10.901524 5.860797 7 7 0 2.701603 12.555776 4.412612 8 7 0 -0.483078 7.355951 6.490682 9 7 0 3.712703 4.224897 12.039294 10 6 0 3.095461 11.756192 5.439167 11 6 0 1.462074 12.153102 4.199044 12 6 0 -0.086755 10.392974 5.137942 13 6 0 -0.044988 9.172825 4.182739 14 6 0 -1.330253 8.307989 4.366149 15 6 0 -1.303604 7.079407 3.446994 16 6 0 -1.463266 7.860873 5.798779 17 6 0 -2.194697 7.255983 8.035860 18 6 0 -0.876005 7.013152 7.769687 19 6 0 2.938084 4.698203 11.320445 20 6 0 0.107469 6.424421 8.696818 21 6 0 -0.143002 6.371954 10.074296 22 6 0 0.779595 5.803738 10.938387 23 6 0 1.975765 5.285698 10.427637 24 6 0 2.242407 5.340207 9.055300 25 6 0 1.310174 5.907511 8.199264 26 6 0 0.061123 9.664452 2.744142 27 6 0 1.175339 9.353113 1.965870 28 6 0 1.265911 9.842401 0.671859 29 6 0 0.286737 10.640927 0.103434 30 6 0 -0.829756 10.957567 0.870871 31 6 0 -0.920162 10.467490 2.162850 32 1 0 4.075913 11.808999 5.890741 33 1 0 0.774346 12.537244 3.458005 34 1 0 0.973660 7.975166 5.303821 35 1 0 -2.195497 8.928291 4.118795 36 1 0 -2.751210 7.051496 8.938421 37 1 0 -1.057100 6.792488 10.479356 38 1 0 0.584383 5.766253 12.004019 39 1 0 3.171397 4.937460 8.667833 40 1 0 1.505816 5.947219 7.134001 41 1 0 1.965632 8.736288 2.373686 42 1 0 0.400115 11.002528 -0.911412 43 1 0 -1.629013 11.578384 0.483641 44 1 0 -0.935042 11.038177 4.903727 45 1 0 -0.171279 10.052964 6.171621 46 1 0 -0.415690 6.478949 3.655586 47 1 0 -2.191484 6.465245 3.611228 48 1 0 -1.283144 7.386040 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226026 4.800455 0.000000 5 N 5.455296 3.837832 5.507722 2.827938 0.000000 6 N 5.987658 5.140844 6.077432 3.061631 1.348120 7 N 7.641809 5.253913 5.409523 4.441323 2.188839 8 N 2.555507 5.214032 7.458498 2.799409 4.384330 9 N 9.343823 12.639390 13.278578 9.056739 10.180375 10 C 7.260439 5.786914 5.977059 4.017465 2.082112 11 C 6.584017 3.949931 5.078401 3.767085 1.345142 12 C 4.072473 2.987838 5.803184 2.416293 1.449839 13 C 4.022177 2.863011 4.882996 1.405475 2.479373 14 C 2.842632 2.978215 5.882758 2.440625 3.840141 15 C 3.723282 3.831181 5.624497 2.928153 5.027475 16 C 1.734116 4.173754 7.184888 2.957815 4.272177 17 C 1.716956 6.252911 9.556499 5.014804 5.939490 18 C 2.539532 6.282318 8.831968 4.117876 5.355614 19 C 8.188709 11.525863 12.374917 8.027702 9.185490 20 C 3.984514 7.575328 9.555453 4.800537 6.068505 21 C 4.696658 8.645513 10.901208 6.118677 7.058916 22 C 6.071681 9.877512 11.715521 7.007307 7.969689 23 C 6.755361 10.156794 11.317384 6.807669 8.011312 24 C 6.293537 9.271112 10.029970 5.656552 7.155864 25 C 4.977569 7.949328 9.075851 4.519051 6.132191 26 C 5.240835 2.369252 3.620467 2.355764 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586582 28 C 7.575755 4.072216 1.343909 4.036259 4.584268 29 C 7.801877 3.615422 2.349614 4.946992 5.053841 30 C 6.868978 2.344341 3.607707 4.795093 4.629250 31 C 5.549115 1.353472 4.062838 3.679113 3.618506 32 H 8.065809 6.861027 6.599494 4.739282 3.123412 33 H 6.731876 3.330251 4.887677 4.255352 2.134242 34 H 4.165475 4.768257 5.749175 0.974504 3.209103 35 H 2.834440 2.249370 6.202213 3.358453 4.122659 36 H 2.452819 7.156056 10.634410 6.078514 6.864850 37 H 4.417723 8.637068 11.407179 6.614217 7.305324 38 H 6.771090 10.732162 12.757582 8.027799 8.818481 39 H 7.120635 9.729074 9.893807 5.846362 7.485941 40 H 4.918539 7.346103 8.078375 3.670543 5.633439 41 H 6.582491 4.511688 2.585894 2.263283 3.717632 42 H 8.834335 4.505982 2.589182 5.989971 6.016199 43 H 7.291885 2.556638 4.508652 5.761188 5.359205 44 H 4.094733 2.295671 6.138692 3.359560 2.079119 45 H 3.531315 3.836651 6.740428 2.705852 2.048157 46 H 4.207403 4.672450 5.544583 2.582478 5.136191 47 H 3.481077 4.401197 6.593683 3.918619 5.940823 48 H 4.619248 3.528189 4.881581 3.307363 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441952 0.000000 9 N 9.224528 11.339848 7.628576 0.000000 10 C 1.319566 1.359512 5.768341 10.033099 0.000000 11 C 2.201648 1.320678 5.661085 11.375029 2.088874 12 C 2.435536 3.602604 3.348207 10.005485 3.474997 13 C 3.281331 4.363595 2.969774 10.016371 4.256151 14 C 4.615371 5.856766 2.477443 10.048891 5.712129 15 C 5.708743 6.853081 3.164455 10.350806 6.722563 16 C 4.747937 6.427263 1.301709 8.885663 6.007065 17 C 6.097786 8.074000 2.308075 7.753215 7.414882 18 C 5.302766 7.402020 1.381215 6.860041 6.610620 19 C 8.298161 10.464967 6.488034 1.157928 9.188548 20 C 5.691599 7.916910 2.466481 5.385886 6.925906 21 C 6.609065 8.853592 3.731781 4.830894 7.807822 22 C 7.330635 9.584877 4.877067 3.508256 8.428308 23 C 7.241297 9.463688 5.082466 2.596092 8.246566 24 C 6.413787 8.592430 4.250735 3.508548 7.414108 25 C 5.583010 7.776518 2.869317 4.832098 6.709132 26 C 3.968025 4.256252 4.434174 11.372012 4.565714 27 C 4.310792 4.309650 5.216601 11.584934 4.639553 28 C 5.374702 4.839096 6.565067 12.913626 5.453171 29 C 6.067128 5.297853 7.223616 13.977391 6.132112 30 C 5.829043 5.250590 6.683869 13.809289 6.075727 31 C 4.846783 4.747583 5.348163 12.568912 5.340434 32 H 2.099629 2.152039 6.401091 9.770119 1.080738 33 H 3.229956 2.150799 6.133844 12.303154 3.150019 34 H 3.214921 4.976146 1.978421 8.181288 4.337802 35 H 5.108555 6.101357 3.321217 10.943631 6.142853 36 H 6.974134 8.972916 3.350902 7.706312 8.280248 37 H 6.979395 9.173261 4.068969 5.637105 8.202782 38 H 8.164864 10.402389 5.836394 3.487609 9.234835 39 H 6.665352 8.738784 4.893288 3.488196 7.544876 40 H 5.159888 7.246302 2.520731 5.647889 6.256485 41 H 4.110393 4.391738 4.985094 10.808741 4.448990 42 H 7.003630 6.004554 8.298708 14.987672 6.939939 43 H 6.625824 5.928435 7.431464 14.701729 6.849052 44 H 3.264252 3.971081 4.035033 10.905899 4.128826 45 H 2.521539 4.196621 2.733660 9.136809 3.756204 46 H 5.583373 6.871566 2.968408 9.613061 6.584728 47 H 6.623830 7.853603 3.464573 10.531424 7.699823 48 H 6.029625 6.830793 4.169453 11.308847 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827258 3.914045 2.551046 1.534591 0.000000 16 C 5.435071 2.956861 2.518793 1.506664 2.483359 17 C 7.216295 4.762569 4.810621 3.914174 4.677918 18 C 6.680957 4.355708 4.268603 3.669743 4.344295 19 C 10.414820 8.933276 8.936879 8.922527 9.254906 20 C 7.408286 5.334110 5.287142 4.936554 5.475471 21 C 8.397412 6.367053 6.524181 6.143350 6.765251 22 C 9.284339 7.446933 7.594042 7.342823 7.879595 23 C 9.285498 7.636696 7.628365 7.536951 7.918398 24 C 8.402838 6.804495 6.607797 6.599982 6.859453 25 C 7.418371 5.607359 5.350814 5.237071 5.548806 26 C 3.205119 2.506570 1.523981 2.531171 3.006483 27 C 3.592941 3.568786 2.536969 3.623757 3.675409 28 C 4.221238 4.698801 3.806976 4.768885 4.683794 29 C 4.521296 5.054429 4.348114 5.121328 5.137413 30 C 4.214087 4.367918 3.843128 4.414491 4.679858 31 C 3.558430 3.090516 2.553828 3.112257 3.643509 32 H 3.132475 4.460902 5.181555 6.618767 7.568365 33 H 1.081515 2.856847 3.537777 4.810474 5.840033 34 H 4.349050 2.645334 1.931024 2.509584 3.071827 35 H 4.876850 2.762380 2.165311 1.092980 2.159899 36 H 8.138786 5.719129 5.868577 4.950108 5.679094 37 H 8.632771 6.514275 6.807185 6.304178 7.042528 38 H 10.123231 8.306623 8.554137 8.274256 8.860674 39 H 8.657791 7.268997 6.956976 7.080240 7.202134 40 H 6.865047 5.126917 4.638909 4.612757 4.771657 41 H 3.906421 3.820735 2.739677 3.875074 3.819051 42 H 5.344936 6.099449 5.431050 6.173116 6.106492 43 H 4.867170 5.044430 4.688195 5.085136 5.397050 44 H 2.736019 1.091208 2.188963 2.810535 4.234356 45 H 3.312021 1.091441 2.178588 2.765481 4.189008 46 H 6.001446 4.198234 2.769887 2.164881 1.091994 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788083 4.239785 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024266 2.501930 3.721212 1.401048 22 C 5.973090 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539918 4.939367 3.765108 2.454999 2.421154 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319569 6.777485 27 C 4.886739 7.252577 6.585417 10.596393 7.417765 28 C 6.136789 8.537791 7.935465 11.943673 8.799121 29 C 6.574814 8.974338 8.560617 12.967920 9.573782 30 C 5.854497 8.179356 7.946962 12.750289 9.092483 31 C 4.506595 6.813990 6.585667 11.490530 7.752107 32 H 6.802843 8.040650 7.145073 9.018856 7.253709 33 H 5.688109 7.593661 7.199295 11.311512 8.078149 34 H 2.489308 4.244967 3.229121 7.127216 3.829820 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601522 2.936603 37 H 4.818113 2.734891 2.724664 4.588568 2.160818 38 H 6.861873 5.068419 4.649415 2.673559 3.405615 39 H 6.185298 5.879618 4.636445 2.673580 3.405811 40 H 3.776286 4.027407 2.685774 4.597581 2.150696 41 H 4.924932 7.180519 6.337264 9.863888 6.984231 42 H 7.639951 10.041082 9.638728 13.993003 10.647196 43 H 6.488302 8.720044 8.631039 13.624669 9.850633 44 H 3.342963 5.069712 4.941461 9.816855 6.063094 45 H 2.571674 3.923355 3.505839 8.053074 4.429519 46 H 2.756884 4.791184 4.174098 8.553884 5.068598 47 H 2.695080 4.494735 4.395847 9.426926 5.581225 48 H 3.437677 5.711746 5.399167 10.229301 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417265 2.791967 2.407345 1.386971 0.000000 26 C 8.038245 9.086637 9.048504 7.955363 6.740407 27 C 8.739102 9.657160 9.422635 8.215964 7.123591 28 C 10.121011 11.043048 10.790859 9.565844 8.493947 29 C 10.854810 11.875922 11.752466 10.585754 9.433722 30 C 10.305461 11.423959 11.461798 10.391236 9.153562 31 C 8.942504 10.082153 10.175660 9.154055 7.887084 32 H 8.053746 8.509265 8.218728 7.431114 6.914199 33 H 9.089975 10.064604 10.129368 9.234839 8.168231 34 H 5.155061 6.041613 5.872899 4.756713 3.573797 35 H 6.798205 8.069749 8.394605 7.545755 6.169689 36 H 2.924848 4.245391 5.261187 5.279998 4.283677 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130204 8.762008 7.500262 6.509144 42 H 11.934110 12.945623 12.796048 11.609964 10.478159 43 H 11.013438 12.183991 12.307533 11.286101 10.016409 44 H 7.009690 8.170462 8.489840 7.732956 6.498099 45 H 5.364840 6.456171 6.741683 6.029226 4.846732 46 H 6.425391 7.411060 7.280356 6.125285 4.893890 47 H 6.780578 7.934240 8.075935 7.110767 5.798512 48 H 7.825676 8.926520 8.915929 7.805360 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533418 5.463453 6.245026 7.015353 7.070334 33 H 3.044868 3.539202 3.907227 3.884190 3.429546 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287377 8.326566 9.605335 10.008504 9.167047 37 H 8.326592 9.166244 10.530211 11.147921 10.474853 38 H 10.060571 10.676106 12.062227 12.863708 12.365133 39 H 8.191970 8.270341 9.572091 10.686427 10.632193 40 H 5.930921 6.198299 7.549124 8.540839 8.353759 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746503 3.990508 4.917599 4.969243 4.035036 45 H 3.457248 4.471187 5.688342 6.113786 5.417550 46 H 3.347463 3.694229 4.800335 5.516634 5.290000 47 H 4.007618 4.731013 5.656735 5.990202 5.435514 48 H 2.667857 3.178201 3.938755 4.281077 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376330 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434404 4.966561 4.925375 0.000000 35 H 2.796664 7.125226 4.720291 3.515151 0.000000 36 H 7.805775 8.861817 8.518095 5.285654 5.201921 37 H 9.093330 8.518720 9.255041 5.684089 6.805464 38 H 11.009718 9.277808 10.904896 7.065655 8.938846 39 H 9.467676 7.466487 9.520760 5.037289 8.088512 40 H 7.143568 6.520089 7.581321 2.783041 5.628319 41 H 3.371842 5.124892 4.128217 3.185750 4.516333 42 H 3.388286 7.773749 4.646203 6.937074 6.028486 43 H 2.134549 7.863593 3.942383 6.556769 4.534120 44 H 2.799699 5.165079 2.694313 3.631151 2.580016 45 H 4.099134 4.604475 3.798627 2.526105 3.094582 46 H 4.288497 7.319826 6.177229 2.624049 3.062932 47 H 4.442074 8.545885 6.759348 3.893952 2.514804 48 H 3.111715 7.776603 5.647126 3.725487 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304685 0.000000 38 H 4.709131 2.464188 0.000000 39 H 6.294413 4.960134 4.302288 0.000000 40 H 4.753696 4.298188 4.959724 2.479196 0.000000 41 H 8.257292 8.866631 10.172132 7.449915 5.536328 42 H 11.070715 12.231006 13.937751 11.671632 9.565950 43 H 9.655846 11.097126 13.091948 11.581313 9.260911 44 H 5.955741 7.009166 8.973070 8.261361 6.070401 45 H 4.829083 5.474666 7.277622 6.600980 4.538278 46 H 5.804379 6.861017 8.438271 6.353425 4.009276 47 H 5.388504 6.968866 8.867523 7.527541 5.133060 48 H 6.710701 8.105457 9.918225 8.070872 5.680707 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966554 4.506726 0.000000 45 H 4.552398 7.169206 6.066713 1.778070 0.000000 46 H 3.522717 6.479643 6.126795 4.755433 4.377642 47 H 4.895994 6.910687 6.020163 4.915375 4.848563 48 H 3.518287 5.183627 4.622044 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924757084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000018 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3144. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1100 312. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000045 -0.000002969 -0.000001156 2 9 -0.000001053 -0.000001287 -0.000000313 3 9 0.000000971 0.000002897 0.000000941 4 8 0.000000460 0.000000903 0.000000270 5 7 -0.000002167 0.000000576 0.000001087 6 7 -0.000002138 0.000001588 0.000001095 7 7 -0.000002874 0.000002391 0.000001886 8 7 0.000000739 -0.000000818 -0.000000576 9 7 0.000001251 0.000001252 0.000000131 10 6 -0.000002500 0.000002012 0.000001486 11 6 -0.000002600 0.000001020 0.000001165 12 6 -0.000001102 -0.000000034 0.000000226 13 6 -0.000000152 -0.000000228 0.000000161 14 6 0.000000642 -0.000000933 -0.000000637 15 6 0.000001679 -0.000000937 -0.000000917 16 6 0.000000435 -0.000001676 -0.000000603 17 6 0.000000078 -0.000002619 -0.000001058 18 6 0.000000418 -0.000001430 -0.000000988 19 6 0.000001255 0.000000717 0.000000084 20 6 0.000000550 -0.000000895 -0.000000479 21 6 0.000000169 -0.000001378 -0.000000544 22 6 0.000000185 -0.000000736 -0.000000415 23 6 0.000000992 0.000000177 -0.000000158 24 6 0.000001299 0.000000738 -0.000000368 25 6 0.000001411 0.000000042 -0.000000351 26 6 0.000000077 0.000000411 0.000000009 27 6 0.000000411 0.000001449 0.000000597 28 6 0.000000631 0.000001851 0.000000460 29 6 0.000000052 0.000001194 0.000000489 30 6 -0.000000463 0.000000097 0.000000247 31 6 -0.000000411 -0.000000271 -0.000000125 32 1 -0.000002784 0.000002923 0.000002010 33 1 -0.000002616 0.000000935 0.000001037 34 1 0.000000476 0.000000565 0.000000034 35 1 0.000000130 -0.000001776 -0.000000735 36 1 0.000000026 -0.000003313 -0.000001377 37 1 -0.000000230 -0.000002242 -0.000000835 38 1 0.000000046 -0.000001245 -0.000000487 39 1 0.000001873 0.000001498 0.000000112 40 1 0.000001528 0.000000514 -0.000000173 41 1 0.000000846 0.000002022 0.000000621 42 1 0.000000140 0.000001498 0.000000573 43 1 -0.000000835 -0.000000456 0.000000050 44 1 -0.000001880 -0.000000976 0.000000225 45 1 -0.000001540 -0.000000606 0.000000149 46 1 0.000002314 -0.000000193 -0.000000696 47 1 0.000002347 -0.000001606 -0.000001323 48 1 0.000001961 -0.000000645 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000090 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 93 DE= -1.82D-11 DEPred=-1.47D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00155 0.00199 0.00299 0.00336 0.00547 Eigenvalues --- 0.00727 0.00922 0.00980 0.01416 0.01501 Eigenvalues --- 0.01675 0.01736 0.01857 0.01984 0.02105 Eigenvalues --- 0.02138 0.02146 0.02157 0.02176 0.02201 Eigenvalues --- 0.02209 0.02209 0.02212 0.02234 0.02245 Eigenvalues --- 0.02264 0.02271 0.02282 0.02341 0.02395 Eigenvalues --- 0.02494 0.02506 0.03266 0.04203 0.04537 Eigenvalues --- 0.04947 0.05096 0.05192 0.05491 0.05568 Eigenvalues --- 0.05660 0.05980 0.06749 0.06908 0.07776 Eigenvalues --- 0.08279 0.08547 0.08707 0.09419 0.12575 Eigenvalues --- 0.14132 0.15254 0.15703 0.15923 0.15954 Eigenvalues --- 0.15977 0.15988 0.15993 0.16003 0.16007 Eigenvalues --- 0.16020 0.16029 0.16225 0.17617 0.18175 Eigenvalues --- 0.18508 0.19773 0.21413 0.21918 0.22076 Eigenvalues --- 0.22230 0.22944 0.22992 0.23518 0.23792 Eigenvalues --- 0.24357 0.24576 0.24746 0.24929 0.24942 Eigenvalues --- 0.25135 0.25373 0.25920 0.26161 0.28173 Eigenvalues --- 0.29285 0.30027 0.30452 0.30590 0.32193 Eigenvalues --- 0.33336 0.33911 0.34543 0.34557 0.34622 Eigenvalues --- 0.34686 0.34738 0.34952 0.35276 0.35484 Eigenvalues --- 0.35494 0.35524 0.35557 0.35590 0.35646 Eigenvalues --- 0.35776 0.35993 0.36165 0.36966 0.38064 Eigenvalues --- 0.39114 0.39273 0.39940 0.42256 0.42520 Eigenvalues --- 0.42890 0.43933 0.45437 0.45699 0.45849 Eigenvalues --- 0.46883 0.47039 0.47287 0.47557 0.48052 Eigenvalues --- 0.48151 0.49746 0.50234 0.51845 0.52120 Eigenvalues --- 0.53366 0.53974 0.54332 0.56001 0.60348 Eigenvalues --- 0.64959 0.68286 1.30100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.76591760D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47771 0.52229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 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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=-2.283959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947520 6.664968 2 9 0 -2.011432 10.803169 2.889720 3 9 0 2.350518 9.529333 -0.057321 4 8 0 1.107020 8.410676 4.442310 5 7 0 1.134143 11.170765 5.057475 6 7 0 2.182770 10.901505 5.860786 7 7 0 2.701599 12.555775 4.412617 8 7 0 -0.483080 7.355948 6.490679 9 7 0 3.712710 4.224926 12.039303 10 6 0 3.095469 11.756178 5.439156 11 6 0 1.462068 12.153105 4.199058 12 6 0 -0.086752 10.392965 5.137947 13 6 0 -0.044987 9.172820 4.182739 14 6 0 -1.330254 8.307987 4.366146 15 6 0 -1.303609 7.079408 3.446986 16 6 0 -1.463270 7.860865 5.798774 17 6 0 -2.194703 7.255963 8.035851 18 6 0 -0.876008 7.013144 7.769681 19 6 0 2.938088 4.698225 11.320451 20 6 0 0.107467 6.424420 8.696815 21 6 0 -0.142999 6.371969 10.074295 22 6 0 0.779600 5.803761 10.938389 23 6 0 1.975766 5.285712 10.427640 24 6 0 2.242403 5.340204 9.055301 25 6 0 1.310169 5.907502 8.199262 26 6 0 0.061124 9.664452 2.744143 27 6 0 1.175339 9.353113 1.965870 28 6 0 1.265912 9.842406 0.671861 29 6 0 0.286740 10.640937 0.103439 30 6 0 -0.829752 10.957578 0.870878 31 6 0 -0.920159 10.467496 2.162855 32 1 0 4.075926 11.808977 5.890720 33 1 0 0.774331 12.537259 3.458032 34 1 0 0.973659 7.975157 5.303817 35 1 0 -2.195497 8.928292 4.118794 36 1 0 -2.751217 7.051468 8.938410 37 1 0 -1.057095 6.792511 10.479353 38 1 0 0.584392 5.766289 12.004022 39 1 0 3.171392 4.937451 8.667835 40 1 0 1.505807 5.947197 7.133998 41 1 0 1.965629 8.736283 2.373684 42 1 0 0.400119 11.002542 -0.911405 43 1 0 -1.629007 11.578399 0.483651 44 1 0 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6.252913 9.556499 5.014806 5.939496 18 C 2.539531 6.282317 8.831967 4.117876 5.355612 19 C 8.188708 11.525854 12.374916 8.027698 9.185470 20 C 3.984514 7.575324 9.555452 4.800535 6.068497 21 C 4.696658 8.645502 10.901203 6.118671 7.058896 22 C 6.071681 9.877500 11.715516 7.007300 7.969666 23 C 6.755360 10.156787 11.317383 6.807664 8.011295 24 C 6.293536 9.271110 10.029973 5.656552 7.155857 25 C 4.977568 7.949329 9.075856 4.519053 6.132190 26 C 5.240838 2.369252 3.620467 2.355764 2.961731 27 C 6.417439 3.621003 2.346359 2.650587 3.586583 28 C 7.575757 4.072216 1.343909 4.036258 4.584268 29 C 7.801880 3.615422 2.349614 4.946991 5.053838 30 C 6.868982 2.344341 3.607707 4.795093 4.629246 31 C 5.549119 1.353472 4.062838 3.679113 3.618503 32 H 8.065828 6.861019 6.599470 4.739276 3.123412 33 H 6.731880 3.330243 4.887708 4.255369 2.134242 34 H 4.165479 4.768258 5.749174 0.974504 3.209104 35 H 2.834442 2.249370 6.202212 3.358453 4.122657 36 H 2.452820 7.156060 10.634411 6.078516 6.864858 37 H 4.417723 8.637052 11.407170 6.614208 7.305299 38 H 6.771090 10.732147 12.757574 8.027791 8.818453 39 H 7.120635 9.729076 9.893814 5.846365 7.485939 40 H 4.918538 7.346110 8.078385 3.670551 5.633449 41 H 6.582492 4.511688 2.585895 2.263282 3.717634 42 H 8.834338 4.505982 2.589182 5.989970 6.016197 43 H 7.291889 2.556638 4.508652 5.761188 5.359200 44 H 4.094738 2.295673 6.138697 3.359560 2.079119 45 H 3.531328 3.836654 6.740428 2.705850 2.048157 46 H 4.207398 4.672451 5.544580 2.582477 5.136191 47 H 3.481068 4.401200 6.593682 3.918619 5.940824 48 H 4.619243 3.528191 4.881580 3.307364 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480457 6.441950 0.000000 9 N 9.224505 11.339829 7.628576 0.000000 10 C 1.319566 1.359512 5.768339 10.033078 0.000000 11 C 2.201648 1.320677 5.661082 11.375010 2.088874 12 C 2.435537 3.602604 3.348198 10.005464 3.474997 13 C 3.281326 4.363596 2.969770 10.016363 4.256147 14 C 4.615369 5.856766 2.477443 10.048891 5.712127 15 C 5.708739 6.853083 3.164460 10.350817 6.722559 16 C 4.747941 6.427266 1.301709 8.885663 6.007070 17 C 6.097799 8.074008 2.308075 7.753215 7.414895 18 C 5.302769 7.402021 1.381215 6.860040 6.610624 19 C 8.298140 10.464950 6.488033 1.157928 9.188530 20 C 5.691594 7.916906 2.466481 5.385886 6.925903 21 C 6.609051 8.853575 3.731779 4.830894 7.807809 22 C 7.330616 9.584857 4.877066 3.508256 8.428290 23 C 7.241280 9.463675 5.082466 2.596092 8.246552 24 C 6.413778 8.592429 4.250737 3.508548 7.414104 25 C 5.583008 7.776522 2.869320 4.832098 6.709135 26 C 3.968015 4.256250 4.434172 11.372005 4.565705 27 C 4.310778 4.309651 5.216600 11.584930 4.639541 28 C 5.374688 4.839094 6.565066 12.913622 5.453156 29 C 6.067114 5.297845 7.223615 13.977385 6.132096 30 C 5.829032 5.250580 6.683867 13.809281 6.075713 31 C 4.846775 4.747575 5.348161 12.568904 5.340423 32 H 2.099629 2.152039 6.401090 9.770098 1.080738 33 H 3.229956 2.150799 6.133842 12.303136 3.150019 34 H 3.214916 4.976151 1.978420 8.181283 4.337801 35 H 5.108554 6.101353 3.321216 10.943628 6.142850 36 H 6.974151 8.972926 3.350902 7.706310 8.280266 37 H 6.979378 9.173237 4.068965 5.637106 8.202765 38 H 8.164840 10.402362 5.836392 3.487609 9.234811 39 H 6.665346 8.738790 4.893291 3.488195 7.544876 40 H 5.159895 7.246319 2.520736 5.647888 6.256498 41 H 4.110380 4.391745 4.985093 10.808738 4.448980 42 H 7.003616 6.004545 8.298707 14.987667 6.939922 43 H 6.625814 5.928422 7.431462 14.701720 6.849037 44 H 3.264254 3.971080 4.035021 10.905875 4.128827 45 H 2.521543 4.196622 2.733649 9.136783 3.756207 46 H 5.583367 6.871569 2.968414 9.613076 6.584723 47 H 6.623827 7.853604 3.464578 10.531438 7.699820 48 H 6.029620 6.830794 4.169457 11.308858 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956861 2.518794 1.506664 2.483360 17 C 7.216298 4.762571 4.810623 3.914175 4.677916 18 C 6.680955 4.355702 4.268601 3.669743 4.344298 19 C 10.414803 8.933256 8.936871 8.922527 9.254916 20 C 7.408279 5.334099 5.287138 4.936554 5.475477 21 C 8.397392 6.367032 6.524171 6.143347 6.765257 22 C 9.284316 7.446911 7.594031 7.342821 7.879604 23 C 9.285484 7.636678 7.628358 7.536951 7.918407 24 C 8.402835 6.804485 6.607795 6.599984 6.859462 25 C 7.418374 5.607354 5.350814 5.237074 5.548813 26 C 3.205123 2.506571 1.523982 2.531171 3.006483 27 C 3.592951 3.568787 2.536969 3.623756 3.675408 28 C 4.221247 4.698802 3.806976 4.768885 4.683793 29 C 4.521298 5.054430 4.348115 5.121328 5.137413 30 C 4.214084 4.367919 3.843129 4.414491 4.679859 31 C 3.558427 3.090517 2.553829 3.112257 3.643510 32 H 3.132476 4.460902 5.181549 6.618765 7.568359 33 H 1.081515 2.856848 3.537787 4.810478 5.840043 34 H 4.349056 2.645332 1.931024 2.509585 3.071829 35 H 4.876847 2.762380 2.165311 1.092980 2.159899 36 H 8.138792 5.719134 5.868579 4.950109 5.679092 37 H 8.632744 6.514250 6.807171 6.304173 7.042533 38 H 10.123202 8.306597 8.554124 8.274253 8.860682 39 H 8.657795 7.268991 6.956977 7.080244 7.202144 40 H 6.865063 5.126921 4.638916 4.612763 4.771664 41 H 3.906435 3.820735 2.739676 3.875073 3.819049 42 H 5.344938 6.099450 5.431050 6.173116 6.106492 43 H 4.867163 5.044431 4.688196 5.085137 5.397051 44 H 2.736017 1.091208 2.188963 2.810532 4.234355 45 H 3.312020 1.091441 2.178588 2.765482 4.189009 46 H 6.001451 4.198233 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169639 1.092015 48 H 5.788088 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758792 10.319563 6.777482 27 C 4.886739 7.252578 6.585416 10.596389 7.417764 28 C 6.136789 8.537792 7.935465 11.943670 8.799120 29 C 6.574814 8.974340 8.560616 12.967915 9.573781 30 C 5.854497 8.179357 7.946961 12.750282 9.092480 31 C 4.506596 6.813992 6.585666 11.490523 7.752104 32 H 6.802848 8.040666 7.145080 9.018838 7.253709 33 H 5.688110 7.593661 7.199291 11.311495 8.078141 34 H 2.489310 4.244969 3.229121 7.127212 3.829818 35 H 2.120823 4.259110 4.328721 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818109 2.734894 2.724664 4.588568 2.160818 38 H 6.861870 5.068420 4.649415 2.673559 3.405615 39 H 6.185301 5.879616 4.636446 2.673580 3.405811 40 H 3.776290 4.027404 2.685774 4.597580 2.150696 41 H 4.924932 7.180519 6.337263 9.863885 6.984230 42 H 7.639952 10.041083 9.638727 13.992999 10.647194 43 H 6.488302 8.720045 8.631037 13.624661 9.850630 44 H 3.342959 5.069709 4.941450 9.816832 6.063079 45 H 2.571675 3.923359 3.505832 8.053049 4.429504 46 H 2.756884 4.791184 4.174102 8.553898 5.068607 47 H 2.695079 4.494732 4.395849 9.426939 5.581232 48 H 3.437677 5.711745 5.399169 10.229311 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086628 9.048499 7.955363 6.740409 27 C 8.739096 9.657153 9.422632 8.215966 7.123594 28 C 10.121004 11.043041 10.790856 9.565847 8.493951 29 C 10.854803 11.875914 11.752462 10.585755 9.433725 30 C 10.305451 11.423949 11.461793 10.391237 9.153565 31 C 8.942494 10.082142 10.175654 9.154055 7.887085 32 H 8.053737 8.509251 8.218716 7.431110 6.914202 33 H 9.089952 10.064580 10.129354 9.234839 8.168235 34 H 5.155055 6.041607 5.872895 4.756713 3.573799 35 H 6.798200 8.069744 8.394603 7.545756 6.169691 36 H 2.924851 4.245392 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326807 9.130199 8.762006 7.500264 6.509147 42 H 11.934102 12.945615 12.796044 11.609966 10.478163 43 H 11.013428 12.183980 12.307527 11.286101 10.016411 44 H 7.009664 8.170435 8.489819 7.732943 6.498090 45 H 5.364816 6.456144 6.741660 6.029211 4.846722 46 H 6.425401 7.411072 7.280369 6.125297 4.893900 47 H 6.780588 7.934252 8.075947 7.110777 5.798520 48 H 7.825682 8.926527 8.915939 7.805369 6.523541 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533405 5.463436 6.245004 7.015331 7.070316 33 H 3.044884 3.539229 3.907254 3.884208 3.429554 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021726 4.065983 36 H 7.287379 8.326568 9.605337 10.008506 9.167050 37 H 8.326580 9.166234 10.530201 11.147909 10.474840 38 H 10.060559 10.676096 12.062217 12.863696 12.365120 39 H 8.191973 8.270347 9.572097 10.686433 10.632197 40 H 5.930929 6.198308 7.549134 8.540848 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969248 4.035040 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347461 3.694227 4.800333 5.516632 5.290000 47 H 4.007618 4.731012 5.656735 5.990203 5.435516 48 H 2.667858 3.178201 3.938755 4.281078 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376317 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966558 4.925387 0.000000 35 H 2.796664 7.125224 4.720289 3.515152 0.000000 36 H 7.805778 8.861839 8.518095 5.285657 5.201922 37 H 9.093317 8.518708 9.255010 5.684082 6.805456 38 H 11.009704 9.277788 10.904864 7.065648 8.938840 39 H 9.467679 7.466486 9.520768 5.037291 8.088515 40 H 7.143576 6.520101 7.581339 2.783050 5.628324 41 H 3.371842 5.124875 4.128246 3.185750 4.516331 42 H 3.388286 7.773726 4.646221 6.937074 6.028485 43 H 2.134549 7.863576 3.942384 6.556769 4.534120 44 H 2.799703 5.165081 2.694308 3.631148 2.580013 45 H 4.099136 4.604480 3.798625 2.526100 3.094585 46 H 4.288497 7.319818 6.177241 2.624051 3.062932 47 H 4.442076 8.545881 6.759356 3.893954 2.514805 48 H 3.111717 7.776595 5.647139 3.725490 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866622 10.172124 7.449921 5.536337 42 H 11.070717 12.230994 13.937739 11.671638 9.565959 43 H 9.655848 11.097111 13.091933 11.581316 9.260919 44 H 5.955740 7.009135 8.973038 8.261353 6.070402 45 H 4.829090 5.474638 7.277592 6.600969 4.538277 46 H 5.804377 6.861025 8.438284 6.353437 4.009284 47 H 5.388499 6.968875 8.867537 7.527551 5.133064 48 H 6.710699 8.105460 9.918232 8.070884 5.680715 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484834 5.966559 4.506730 0.000000 45 H 4.552396 7.169207 6.066715 1.778070 0.000000 46 H 3.522713 6.479642 6.126795 4.755430 4.377640 47 H 4.895992 6.910688 6.020166 4.915373 4.848564 48 H 3.518286 5.183628 4.622046 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926801283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000028 -0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3458 3332. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000034 -0.000002963 -0.000001182 2 9 -0.000000985 -0.000001314 -0.000000279 3 9 0.000001054 0.000002883 0.000000891 4 8 0.000000379 0.000000863 0.000000225 5 7 -0.000001916 0.000000625 0.000000939 6 7 -0.000002180 0.000001566 0.000001090 7 7 -0.000002782 0.000002240 0.000001730 8 7 0.000000640 -0.000000872 -0.000000596 9 7 0.000001277 0.000001238 0.000000150 10 6 -0.000002624 0.000002125 0.000001675 11 6 -0.000002591 0.000001155 0.000001218 12 6 -0.000001406 -0.000000194 0.000000317 13 6 -0.000000057 -0.000000021 -0.000000074 14 6 0.000000456 -0.000001156 -0.000000652 15 6 0.000001886 -0.000000856 -0.000000885 16 6 0.000000521 -0.000001527 -0.000000762 17 6 0.000000124 -0.000002615 -0.000001128 18 6 0.000000427 -0.000001497 -0.000000745 19 6 0.000001138 0.000000776 0.000000003 20 6 0.000000668 -0.000000939 -0.000000561 21 6 0.000000192 -0.000001418 -0.000000638 22 6 0.000000380 -0.000000905 -0.000000453 23 6 0.000000975 0.000000199 -0.000000233 24 6 0.000001438 0.000000693 0.000000004 25 6 0.000001127 0.000000215 -0.000000295 26 6 -0.000000022 0.000000429 0.000000164 27 6 0.000000427 0.000001525 0.000000498 28 6 0.000000548 0.000001826 0.000000644 29 6 0.000000056 0.000001170 0.000000474 30 6 -0.000000474 0.000000107 0.000000162 31 6 -0.000000397 -0.000000324 0.000000083 32 1 -0.000002819 0.000002954 0.000001992 33 1 -0.000002629 0.000000810 0.000001020 34 1 0.000000520 0.000000541 0.000000104 35 1 0.000000126 -0.000001762 -0.000000740 36 1 0.000000017 -0.000003283 -0.000001386 37 1 -0.000000273 -0.000002289 -0.000000864 38 1 0.000000042 -0.000001295 -0.000000546 39 1 0.000001829 0.000001575 0.000000128 40 1 0.000001536 0.000000577 -0.000000196 41 1 0.000000877 0.000002021 0.000000584 42 1 0.000000117 0.000001507 0.000000569 43 1 -0.000000806 -0.000000458 0.000000021 44 1 -0.000001831 -0.000000911 0.000000147 45 1 -0.000001486 -0.000000580 0.000000177 46 1 0.000002251 -0.000000206 -0.000000712 47 1 0.000002279 -0.000001627 -0.000001310 48 1 0.000001942 -0.000000609 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000026 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 94 DE= -2.46D-11 DEPred=-2.28D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00184 0.00279 0.00421 0.00542 Eigenvalues --- 0.00715 0.00874 0.00921 0.01320 0.01581 Eigenvalues --- 0.01676 0.01721 0.01850 0.01984 0.02104 Eigenvalues --- 0.02140 0.02151 0.02155 0.02178 0.02200 Eigenvalues --- 0.02209 0.02210 0.02215 0.02234 0.02244 Eigenvalues --- 0.02262 0.02271 0.02280 0.02327 0.02386 Eigenvalues --- 0.02493 0.02587 0.03263 0.04227 0.04543 Eigenvalues --- 0.04983 0.05040 0.05139 0.05520 0.05572 Eigenvalues --- 0.05657 0.06004 0.06734 0.06878 0.07871 Eigenvalues --- 0.08286 0.08490 0.08720 0.09408 0.12596 Eigenvalues --- 0.14437 0.15179 0.15754 0.15909 0.15951 Eigenvalues --- 0.15978 0.15988 0.15993 0.16003 0.16007 Eigenvalues --- 0.16023 0.16029 0.16213 0.17702 0.18208 Eigenvalues --- 0.18543 0.19805 0.21442 0.21961 0.22054 Eigenvalues --- 0.22287 0.22939 0.22986 0.23490 0.23764 Eigenvalues --- 0.24265 0.24570 0.24722 0.24911 0.24953 Eigenvalues --- 0.25127 0.25306 0.25887 0.26176 0.28059 Eigenvalues --- 0.29278 0.30140 0.30447 0.30567 0.32089 Eigenvalues --- 0.33344 0.33854 0.34388 0.34560 0.34576 Eigenvalues --- 0.34630 0.34706 0.34930 0.35278 0.35482 Eigenvalues --- 0.35493 0.35522 0.35557 0.35589 0.35632 Eigenvalues --- 0.35786 0.36001 0.36187 0.36695 0.37970 Eigenvalues --- 0.38857 0.39369 0.39789 0.42167 0.42515 Eigenvalues --- 0.42788 0.43890 0.45413 0.45826 0.45863 Eigenvalues --- 0.46880 0.47004 0.47281 0.47565 0.48053 Eigenvalues --- 0.48161 0.49830 0.50281 0.51099 0.52048 Eigenvalues --- 0.53362 0.53887 0.54384 0.56028 0.60310 Eigenvalues --- 0.64948 0.68121 1.30215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.23268949D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.21592765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 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-0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.895276D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947556 6.664984 2 9 0 -2.011440 10.803155 2.889702 3 9 0 2.350526 9.529325 -0.057317 4 8 0 1.107026 8.410699 4.442320 5 7 0 1.134131 11.170787 5.057469 6 7 0 2.182747 10.901547 5.860801 7 7 0 2.701590 12.555794 4.412611 8 7 0 -0.483072 7.355956 6.490685 9 7 0 3.712689 4.224852 12.039285 10 6 0 3.095448 11.756216 5.439169 11 6 0 1.462064 12.153114 4.199039 12 6 0 -0.086762 10.392984 5.137940 13 6 0 -0.044987 9.172832 4.182740 14 6 0 -1.330248 8.307991 4.366151 15 6 0 -1.303592 7.079405 3.447001 16 6 0 -1.463261 7.860879 5.798783 17 6 0 -2.194689 7.255997 8.035867 18 6 0 -0.875998 7.013161 7.769691 19 6 0 2.938074 4.698169 11.320438 20 6 0 0.107473 6.424423 8.696820 21 6 0 -0.142990 6.371966 10.074300 22 6 0 0.779602 5.803740 10.938388 23 6 0 1.975760 5.285678 10.427633 24 6 0 2.242396 5.340176 9.055294 25 6 0 1.310167 5.907492 8.199261 26 6 0 0.061125 9.664454 2.744141 27 6 0 1.175344 9.353116 1.965873 28 6 0 1.265915 9.842397 0.671859 29 6 0 0.286738 10.640914 0.103427 30 6 0 -0.829757 10.957554 0.870861 31 6 0 -0.920163 10.467484 2.162843 32 1 0 4.075899 11.809028 5.890747 33 1 0 0.774337 12.537250 3.457995 34 1 0 0.973664 7.975179 5.303827 35 1 0 -2.195495 8.928288 4.118794 36 1 0 -2.751201 7.051513 8.938429 37 1 0 -1.057080 6.792516 10.479363 38 1 0 0.584395 5.766262 12.004022 39 1 0 3.171378 4.937413 8.667823 40 1 0 1.505804 5.947192 7.133997 41 1 0 1.965638 8.736296 2.373694 42 1 0 0.400115 11.002509 -0.911421 43 1 0 -1.629017 11.578364 0.483626 44 1 0 -0.935051 11.038183 4.903722 45 1 0 -0.171287 10.052976 6.171619 46 1 0 -0.415673 6.478954 3.655596 47 1 0 -2.191467 6.465239 3.611238 48 1 0 -1.283133 7.386034 2.398827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828327 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660491 4.226026 4.800453 0.000000 5 N 5.455285 3.837836 5.507726 2.827937 0.000000 6 N 5.987646 5.140847 6.077439 3.061631 1.348120 7 N 7.641799 5.253917 5.409530 4.441321 2.188839 8 N 2.555507 5.214036 7.458495 2.799410 4.384335 9 N 9.343822 12.639407 13.278581 9.056747 10.180409 10 C 7.260427 5.786918 5.977066 4.017463 2.082112 11 C 6.584007 3.949934 5.078405 3.767082 1.345142 12 C 4.072464 2.987842 5.803186 2.416293 1.449838 13 C 4.022173 2.863013 4.882996 1.405475 2.479373 14 C 2.842633 2.978216 5.882756 2.440626 3.840141 15 C 3.723288 3.831181 5.624494 2.928153 5.027474 16 C 1.734116 4.173756 7.184886 2.957814 4.272175 17 C 1.716956 6.252913 9.556496 5.014802 5.939484 18 C 2.539531 6.282323 8.831965 4.117875 5.355616 19 C 8.188708 11.525878 12.374918 8.027710 9.185520 20 C 3.984514 7.575336 9.555450 4.800538 6.068515 21 C 4.696659 8.645519 10.901202 6.118674 7.058917 22 C 6.071681 9.877521 11.715517 7.007307 7.969699 23 C 6.755360 10.156807 11.317384 6.807674 8.011337 24 C 6.293535 9.271126 10.029972 5.656563 7.155898 25 C 4.977568 7.949340 9.075853 4.519062 6.132220 26 C 5.240833 2.369252 3.620467 2.355763 2.961734 27 C 6.417435 3.621003 2.346359 2.650586 3.586585 28 C 7.575753 4.072216 1.343909 4.036258 4.584273 29 C 7.801876 3.615422 2.349614 4.946991 5.053847 30 C 6.868977 2.344340 3.607707 4.795093 4.629256 31 C 5.549113 1.353472 4.062838 3.679113 3.618510 32 H 8.065797 6.861031 6.599502 4.739281 3.123412 33 H 6.731869 3.330254 4.887679 4.255349 2.134242 34 H 4.165472 4.768259 5.749173 0.974504 3.209104 35 H 2.834439 2.249371 6.202214 3.358453 4.122659 36 H 2.452819 7.156058 10.634408 6.078511 6.864844 37 H 4.417725 8.637070 11.407170 6.614209 7.305313 38 H 6.771091 10.732170 12.757576 8.027797 8.818486 39 H 7.120634 9.729092 9.893813 5.846379 7.485986 40 H 4.918537 7.346116 8.078381 3.670561 5.633476 41 H 6.582489 4.511687 2.585894 2.263281 3.717633 42 H 8.834334 4.505982 2.589182 5.989970 6.016206 43 H 7.291884 2.556638 4.508652 5.761188 5.359211 44 H 4.094723 2.295676 6.138695 3.359559 2.079119 45 H 3.531302 3.836654 6.740430 2.705851 2.048157 46 H 4.207409 4.672449 5.544577 2.582477 5.136189 47 H 3.481086 4.401198 6.593680 3.918618 5.940822 48 H 4.619252 3.528188 4.881579 3.307365 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441955 0.000000 9 N 9.224568 11.339889 7.628577 0.000000 10 C 1.319566 1.359512 5.768343 10.033143 0.000000 11 C 2.201648 1.320678 5.661088 11.375065 2.088874 12 C 2.435536 3.602604 3.348212 10.005511 3.474997 13 C 3.281332 4.363594 2.969776 10.016383 4.256150 14 C 4.615370 5.856766 2.477443 10.048891 5.712128 15 C 5.708743 6.853081 3.164450 10.350792 6.722562 16 C 4.747934 6.427261 1.301709 8.885663 6.007062 17 C 6.097778 8.073994 2.308075 7.753214 7.414874 18 C 5.302767 7.402021 1.381215 6.860040 6.610619 19 C 8.298197 10.465003 6.488034 1.157928 9.188586 20 C 5.691609 7.916919 2.466481 5.385886 6.925915 21 C 6.609065 8.853592 3.731781 4.830894 7.807821 22 C 7.330645 9.584887 4.877067 3.508256 8.428317 23 C 7.241325 9.463716 5.082467 2.596092 8.246595 24 C 6.413828 8.592468 4.250736 3.508548 7.414150 25 C 5.583044 7.776548 2.869318 4.832098 6.709165 26 C 3.968028 4.256254 4.434175 11.372022 4.565716 27 C 4.310796 4.309652 5.216600 11.584940 4.639556 28 C 5.374709 4.839102 6.565065 12.913631 5.453177 29 C 6.067135 5.297862 7.223616 13.977399 6.132120 30 C 5.829049 5.250598 6.683870 13.809301 6.075734 31 C 4.846787 4.747587 5.348165 12.568925 5.340438 32 H 2.099629 2.152039 6.401093 9.770167 1.080738 33 H 3.229956 2.150800 6.133848 12.303187 3.150020 34 H 3.214923 4.976146 1.978421 8.181296 4.337802 35 H 5.108555 6.101358 3.321218 10.943634 6.142853 36 H 6.974124 8.972908 3.350902 7.706309 8.280239 37 H 6.979379 9.173247 4.068968 5.637106 8.202765 38 H 8.164867 10.402393 5.836394 3.487609 9.234837 39 H 6.665408 8.738837 4.893290 3.488196 7.544935 40 H 5.159934 7.246342 2.520733 5.647889 6.256530 41 H 4.110396 4.391739 4.985092 10.808744 4.448991 42 H 7.003638 6.004564 8.298707 14.987680 6.939949 43 H 6.625831 5.928444 7.431466 14.701742 6.849059 44 H 3.264251 3.971083 4.035038 10.905926 4.128826 45 H 2.521538 4.196621 2.733667 9.136838 3.756204 46 H 5.583372 6.871564 2.968401 9.613043 6.584724 47 H 6.623829 7.853603 3.464565 10.531399 7.699821 48 H 6.029628 6.830795 4.169449 11.308834 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339692 1.550136 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827257 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956860 2.518793 1.506664 2.483359 17 C 7.216290 4.762565 4.810619 3.914174 4.677919 18 C 6.680958 4.355711 4.268604 3.669743 4.344292 19 C 10.414852 8.933300 8.936890 8.922528 9.254892 20 C 7.408296 5.334120 5.287146 4.936554 5.475464 21 C 8.397414 6.367056 6.524181 6.143349 6.765246 22 C 9.284349 7.446943 7.594045 7.342823 7.879588 23 C 9.285524 7.636716 7.628373 7.536951 7.918386 24 C 8.402871 6.804521 6.607810 6.599982 6.859438 25 C 7.418399 5.607383 5.350825 5.237072 5.548792 26 C 3.205119 2.506571 1.523981 2.531171 3.006483 27 C 3.592941 3.568787 2.536968 3.623756 3.675408 28 C 4.221242 4.698804 3.806976 4.768884 4.683791 29 C 4.521302 5.054432 4.348115 5.121327 5.137410 30 C 4.214093 4.367922 3.843129 4.414490 4.679856 31 C 3.558433 3.090519 2.553829 3.112257 3.643509 32 H 3.132476 4.460901 5.181555 6.618767 7.568364 33 H 1.081515 2.856848 3.537775 4.810473 5.840032 34 H 4.349049 2.645336 1.931025 2.509583 3.071824 35 H 4.876851 2.762380 2.165312 1.092980 2.159899 36 H 8.138781 5.719125 5.868575 4.950108 5.679096 37 H 8.632761 6.514268 6.807180 6.304177 7.042527 38 H 10.123237 8.306630 8.554139 8.274256 8.860668 39 H 8.657836 7.269031 6.956993 7.080241 7.202116 40 H 6.865082 5.126947 4.638925 4.612758 4.771640 41 H 3.906419 3.820735 2.739676 3.875074 3.819050 42 H 5.344944 6.099453 5.431050 6.173115 6.106488 43 H 4.867177 5.044434 4.688196 5.085136 5.397048 44 H 2.736021 1.091207 2.188964 2.810535 4.234356 45 H 3.312021 1.091441 2.178588 2.765480 4.189007 46 H 6.001442 4.198233 2.769886 2.164881 1.091995 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788084 4.239787 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715933 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765108 2.454999 2.421155 25 C 4.155709 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758794 10.319578 6.777487 27 C 4.886737 7.252575 6.585416 10.596398 7.417765 28 C 6.136788 8.537790 7.935464 11.943677 8.799121 29 C 6.574813 8.974338 8.560616 12.967927 9.573784 30 C 5.854497 8.179356 7.946963 12.750299 9.092486 31 C 4.506596 6.813991 6.585669 11.490541 7.752111 32 H 6.802839 8.040640 7.145072 9.018897 7.253718 33 H 5.688108 7.593658 7.199297 11.311541 8.078159 34 H 2.489306 4.244964 3.229120 7.127223 3.829821 35 H 2.120823 4.259109 4.328721 9.803627 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936603 37 H 4.818113 2.734894 2.724665 4.588568 2.160819 38 H 6.861873 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879616 4.636445 2.673580 3.405811 40 H 3.776286 4.027405 2.685774 4.597580 2.150696 41 H 4.924930 7.180516 6.337261 9.863890 6.984229 42 H 7.639950 10.041081 9.638727 13.993009 10.647197 43 H 6.488302 8.720044 8.631040 13.624680 9.850638 44 H 3.342962 5.069708 4.941464 9.816880 6.063104 45 H 2.571671 3.923349 3.505842 8.053100 4.429531 46 H 2.756884 4.791187 4.174094 8.553867 5.068590 47 H 2.695079 4.494736 4.395840 9.426903 5.581213 48 H 3.437677 5.711747 5.399164 10.229289 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038244 9.086639 9.048511 7.955374 6.740416 27 C 8.739099 9.657159 9.422638 8.215971 7.123597 28 C 10.121008 11.043046 10.790861 9.565850 8.493951 29 C 10.854809 11.875923 11.752471 10.585761 9.433727 30 C 10.305462 11.423964 11.461806 10.391246 9.153570 31 C 8.942506 10.082158 10.175669 9.154067 7.887093 32 H 8.053743 8.509274 8.218760 7.431160 6.914234 33 H 9.089978 10.064615 10.129391 9.234870 8.168256 34 H 5.155058 6.041613 5.872904 4.756724 3.573808 35 H 6.798206 8.069750 8.394607 7.545757 6.169691 36 H 2.924851 4.245391 5.261185 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326806 9.130200 8.762009 7.500267 6.509148 42 H 11.934109 12.945624 12.796052 11.609970 10.478164 43 H 11.013441 12.183997 12.307542 11.286112 10.016417 44 H 7.009694 8.170473 8.489861 7.732981 6.498120 45 H 5.364844 6.456182 6.741706 6.029256 4.846759 46 H 6.425385 7.411051 7.280341 6.125267 4.893873 47 H 6.780571 7.934228 8.075915 7.110742 5.798490 48 H 7.825672 8.926513 8.915919 7.805347 6.523521 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533420 5.463457 6.245033 7.015361 7.070341 33 H 3.044867 3.539201 3.907229 3.884195 3.429551 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742981 4.022201 4.969740 5.021727 4.065984 36 H 7.287376 8.326564 9.605334 10.008503 9.167047 37 H 8.326588 9.166237 10.530205 11.147917 10.474852 38 H 10.060572 10.676103 12.062224 12.863708 12.365136 39 H 8.191984 8.270352 9.572100 10.686438 10.632206 40 H 5.930933 6.198309 7.549132 8.540846 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917603 4.969248 4.035041 45 H 3.457249 4.471188 5.688344 6.113789 5.417553 46 H 3.347461 3.694225 4.800330 5.516628 5.289996 47 H 4.007618 4.731012 5.656734 5.990200 5.435514 48 H 2.667858 3.178202 3.938754 4.281075 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376334 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966562 4.925375 0.000000 35 H 2.796666 7.125226 4.720292 3.515150 0.000000 36 H 7.805775 8.861806 8.518092 5.285652 5.201920 37 H 9.093329 8.518700 9.255034 5.684082 6.805464 38 H 11.009722 9.277809 10.904904 7.065653 8.938848 39 H 9.467690 7.466552 9.520800 5.037305 8.088515 40 H 7.143579 6.520136 7.581352 2.783061 5.628321 41 H 3.371842 5.124894 4.128215 3.185748 4.516333 42 H 3.388286 7.773760 4.646210 6.937073 6.028486 43 H 2.134549 7.863601 3.942391 6.556770 4.534120 44 H 2.799703 5.165079 2.694315 3.631153 2.580016 45 H 4.099136 4.604475 3.798628 2.526107 3.094581 46 H 4.288495 7.319823 6.177225 2.624045 3.062932 47 H 4.442075 8.545883 6.759349 3.893948 2.514805 48 H 3.111715 7.776606 5.647127 3.725486 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753693 4.298188 4.959725 2.479196 0.000000 41 H 8.257289 8.866621 10.172126 7.449925 5.536338 42 H 11.070714 12.231002 13.937751 11.671641 9.565956 43 H 9.655847 11.097126 13.091953 11.581326 9.260920 44 H 5.955737 7.009162 8.973078 8.261393 6.070427 45 H 4.829076 5.474659 7.277630 6.601017 4.538311 46 H 5.804382 6.861015 8.438263 6.353402 4.009255 47 H 5.388506 6.968866 8.867514 7.527511 5.133032 48 H 6.710702 8.105456 9.918220 8.070856 5.680692 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966559 4.506732 0.000000 45 H 4.552398 7.169210 6.066717 1.778070 0.000000 46 H 3.522713 6.479637 6.126791 4.755432 4.377640 47 H 4.895992 6.910684 6.020162 4.915375 4.848561 48 H 3.518289 5.183624 4.622041 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722492 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8918365442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000039 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000013 -0.000002946 -0.000001336 2 9 -0.000000920 -0.000001318 -0.000000194 3 9 0.000000947 0.000002906 0.000000966 4 8 0.000000548 0.000000926 0.000000204 5 7 -0.000002206 0.000000899 0.000000876 6 7 -0.000001836 0.000001091 0.000001154 7 7 -0.000003063 0.000001871 0.000001622 8 7 0.000000491 -0.000000938 -0.000000274 9 7 0.000001301 0.000001312 0.000000159 10 6 -0.000002676 0.000002547 0.000001668 11 6 -0.000002447 0.000001377 0.000001276 12 6 -0.000001192 -0.000000380 0.000000116 13 6 -0.000000243 -0.000000078 0.000000261 14 6 0.000000731 -0.000000973 -0.000000581 15 6 0.000001788 -0.000000921 -0.000000867 16 6 0.000000332 -0.000001604 -0.000000629 17 6 0.000000293 -0.000002689 -0.000001128 18 6 0.000000570 -0.000001494 -0.000001014 19 6 0.000001093 0.000000756 -0.000000052 20 6 0.000000500 -0.000000895 -0.000000485 21 6 0.000000209 -0.000001503 -0.000000754 22 6 0.000000499 -0.000000910 -0.000000546 23 6 0.000000957 0.000000215 -0.000000102 24 6 0.000001259 0.000000802 -0.000000112 25 6 0.000001308 0.000000110 -0.000000194 26 6 -0.000000065 0.000000304 0.000000234 27 6 0.000000762 0.000001350 0.000000306 28 6 0.000000485 0.000001916 0.000000475 29 6 0.000000114 0.000001177 0.000000523 30 6 -0.000000300 0.000000061 0.000000125 31 6 -0.000000830 -0.000000068 -0.000000146 32 1 -0.000002781 0.000002884 0.000002004 33 1 -0.000002560 0.000000874 0.000001128 34 1 0.000000436 0.000000514 0.000000125 35 1 0.000000101 -0.000001680 -0.000000803 36 1 0.000000050 -0.000003310 -0.000001338 37 1 -0.000000301 -0.000002249 -0.000000864 38 1 0.000000055 -0.000001283 -0.000000549 39 1 0.000001825 0.000001601 0.000000169 40 1 0.000001497 0.000000573 -0.000000194 41 1 0.000000842 0.000002011 0.000000631 42 1 0.000000142 0.000001500 0.000000638 43 1 -0.000000794 -0.000000462 0.000000095 44 1 -0.000001962 -0.000000851 0.000000085 45 1 -0.000001481 -0.000000602 0.000000210 46 1 0.000002277 -0.000000188 -0.000000712 47 1 0.000002270 -0.000001643 -0.000001316 48 1 0.000001961 -0.000000596 -0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000080 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 95 DE= 2.00D-11 DEPred=-4.90D-12 R=-4.09D+00 Trust test=-4.09D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00151 0.00204 0.00324 0.00495 0.00552 Eigenvalues --- 0.00739 0.00917 0.01066 0.01487 0.01659 Eigenvalues --- 0.01669 0.01844 0.01973 0.02067 0.02112 Eigenvalues --- 0.02139 0.02150 0.02157 0.02175 0.02203 Eigenvalues --- 0.02210 0.02210 0.02221 0.02235 0.02249 Eigenvalues --- 0.02270 0.02275 0.02298 0.02383 0.02430 Eigenvalues --- 0.02496 0.02605 0.03362 0.04245 0.04542 Eigenvalues --- 0.04958 0.05158 0.05344 0.05517 0.05569 Eigenvalues --- 0.05667 0.06002 0.06745 0.07033 0.07528 Eigenvalues --- 0.08230 0.08484 0.08713 0.09480 0.12586 Eigenvalues --- 0.13842 0.15083 0.15719 0.15914 0.15953 Eigenvalues --- 0.15976 0.15988 0.15995 0.16003 0.16008 Eigenvalues --- 0.16019 0.16028 0.16200 0.17627 0.18242 Eigenvalues --- 0.18500 0.19675 0.21367 0.21864 0.21935 Eigenvalues --- 0.22163 0.22881 0.22964 0.23515 0.23697 Eigenvalues --- 0.24180 0.24608 0.24715 0.24897 0.24948 Eigenvalues --- 0.25133 0.25265 0.25908 0.26080 0.27856 Eigenvalues --- 0.29261 0.30036 0.30427 0.30523 0.31788 Eigenvalues --- 0.33326 0.33826 0.34427 0.34552 0.34572 Eigenvalues --- 0.34635 0.34719 0.34933 0.35286 0.35481 Eigenvalues --- 0.35495 0.35524 0.35551 0.35583 0.35638 Eigenvalues --- 0.35776 0.35995 0.36176 0.36616 0.38039 Eigenvalues --- 0.38701 0.39336 0.39543 0.42151 0.42515 Eigenvalues --- 0.42764 0.43798 0.45504 0.45629 0.45847 Eigenvalues --- 0.46914 0.47007 0.47259 0.47555 0.48039 Eigenvalues --- 0.48174 0.49832 0.50203 0.50800 0.51678 Eigenvalues --- 0.53240 0.53803 0.54270 0.55892 0.60314 Eigenvalues --- 0.64697 0.68076 1.30073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.35933740D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51492625D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 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-0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 -0.00000 -0.00000 -3.07922 D13 0.07109 0.00000 0.00000 -0.00000 -0.00000 0.07109 D14 -1.57197 0.00000 0.00000 0.00002 0.00002 -1.57195 D15 2.57303 0.00000 0.00000 0.00002 0.00002 2.57305 D16 0.52040 0.00000 0.00000 0.00002 0.00002 0.52042 D17 1.49292 0.00000 0.00000 0.00002 0.00002 1.49295 D18 -0.64526 0.00000 0.00000 0.00002 0.00002 -0.64524 D19 -2.69790 0.00000 0.00000 0.00002 0.00002 -2.69787 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13749 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00001 -0.00001 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D30 0.94811 0.00000 0.00000 0.00001 0.00001 0.94811 D31 3.07511 -0.00000 0.00000 0.00001 0.00001 3.07512 D32 -1.09246 0.00000 0.00000 0.00001 0.00001 -1.09245 D33 3.06872 0.00000 0.00000 0.00001 0.00001 3.06873 D34 -1.08746 0.00000 0.00000 0.00001 0.00001 -1.08745 D35 1.02816 0.00000 0.00000 0.00001 0.00001 1.02817 D36 -1.10932 0.00000 0.00000 0.00001 0.00001 -1.10931 D37 1.01769 0.00000 0.00000 0.00001 0.00001 1.01769 D38 3.13331 0.00000 0.00000 0.00001 0.00001 3.13331 D39 -1.00990 0.00000 0.00000 0.00000 0.00000 -1.00989 D40 1.11317 0.00000 0.00000 0.00000 0.00000 1.11317 D41 -3.10525 0.00000 0.00000 0.00000 0.00000 -3.10524 D42 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D43 -1.00248 0.00000 0.00000 0.00000 0.00000 -1.00247 D44 1.06230 0.00000 0.00000 0.00000 0.00000 1.06230 D45 1.05324 0.00000 0.00000 0.00000 0.00000 1.05325 D46 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10687 D47 -1.04211 0.00000 0.00000 0.00000 0.00000 -1.04210 D48 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D49 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D50 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 D51 -1.06186 0.00000 0.00000 0.00000 0.00000 -1.06186 D52 -2.12297 0.00000 0.00000 0.00000 0.00000 -2.12297 D53 1.05022 0.00000 0.00000 0.00000 0.00000 1.05022 D54 1.01285 -0.00000 0.00000 0.00001 0.00001 1.01286 D55 3.10672 -0.00000 0.00000 0.00001 0.00001 3.10673 D56 -1.08299 -0.00000 0.00000 0.00001 0.00001 -1.08298 D57 -1.11987 -0.00000 0.00000 0.00001 0.00001 -1.11987 D58 0.97400 0.00000 0.00000 0.00001 0.00001 0.97400 D59 3.06747 0.00000 0.00000 0.00001 0.00001 3.06748 D60 3.09461 0.00000 0.00000 0.00000 0.00000 3.09461 D61 -1.09471 0.00000 0.00000 0.00001 0.00001 -1.09470 D62 0.99877 0.00000 0.00000 0.00001 0.00001 0.99877 D63 2.35106 0.00000 0.00000 0.00001 0.00001 2.35107 D64 -0.81290 0.00000 0.00000 0.00001 0.00001 -0.81289 D65 -1.79298 0.00000 0.00000 0.00001 0.00001 -1.79297 D66 1.32625 0.00000 0.00000 0.00001 0.00001 1.32626 D67 0.28805 0.00000 0.00000 0.00001 0.00001 0.28806 D68 -2.87591 0.00000 0.00000 0.00001 0.00001 -2.87590 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14015 -0.00000 0.00000 -0.00001 -0.00001 -3.14016 D71 3.10501 0.00000 0.00000 -0.00000 -0.00000 3.10501 D72 -0.02258 -0.00000 0.00000 -0.00001 -0.00001 -0.02258 D73 2.86157 -0.00000 0.00000 -0.00002 -0.00002 2.86155 D74 -0.28119 0.00000 0.00000 -0.00001 -0.00001 -0.28120 D75 -0.29469 0.00000 0.00000 -0.00001 -0.00001 -0.29470 D76 2.84574 0.00000 0.00000 -0.00001 -0.00001 2.84573 D77 3.12909 0.00000 0.00000 0.00001 0.00001 3.12910 D78 -0.03081 0.00000 0.00000 0.00000 0.00000 -0.03081 D79 -0.01134 0.00000 0.00000 0.00000 0.00000 -0.01134 D80 3.11194 -0.00000 0.00000 -0.00000 -0.00000 3.11194 D81 -3.13252 -0.00000 0.00000 -0.00001 -0.00001 -3.13253 D82 0.00121 -0.00000 0.00000 -0.00001 -0.00001 0.00120 D83 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D84 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11653 0.00000 0.00000 0.00000 0.00000 -3.11653 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13786 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.446233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947530 6.664969 2 9 0 -2.011430 10.803167 2.889723 3 9 0 2.350521 9.529338 -0.057320 4 8 0 1.107021 8.410673 4.442309 5 7 0 1.134140 11.170762 5.057475 6 7 0 2.182772 10.901501 5.860780 7 7 0 2.701586 12.555788 4.412625 8 7 0 -0.483082 7.355938 6.490674 9 7 0 3.712710 4.224930 12.039302 10 6 0 3.095464 11.756183 5.439155 11 6 0 1.462056 12.153114 4.199067 12 6 0 -0.086752 10.392959 5.137949 13 6 0 -0.044986 9.172815 4.182739 14 6 0 -1.330253 8.307980 4.366142 15 6 0 -1.303603 7.079402 3.446982 16 6 0 -1.463271 7.860860 5.798771 17 6 0 -2.194701 7.255974 8.035853 18 6 0 -0.876008 7.013142 7.769679 19 6 0 2.938087 4.698227 11.320451 20 6 0 0.107466 6.424417 8.696813 21 6 0 -0.142992 6.371984 10.074295 22 6 0 0.779607 5.803777 10.938390 23 6 0 1.975765 5.285712 10.427639 24 6 0 2.242394 5.340186 9.055298 25 6 0 1.310160 5.907482 8.199258 26 6 0 0.061126 9.664450 2.744144 27 6 0 1.175341 9.353113 1.965870 28 6 0 1.265914 9.842409 0.671862 29 6 0 0.286743 10.640942 0.103442 30 6 0 -0.829750 10.957580 0.870881 31 6 0 -0.920157 10.467495 2.162857 32 1 0 4.075923 11.808983 5.890715 33 1 0 0.774314 12.537270 3.458047 34 1 0 0.973660 7.975151 5.303816 35 1 0 -2.195496 8.928284 4.118788 36 1 0 -2.751212 7.051487 8.938415 37 1 0 -1.057081 6.792540 10.479354 38 1 0 0.584405 5.766319 12.004025 39 1 0 3.171376 4.937420 8.667831 40 1 0 1.505791 5.947164 7.133993 41 1 0 1.965631 8.736283 2.373684 42 1 0 0.400122 11.002549 -0.911401 43 1 0 -1.629005 11.578403 0.483656 44 1 0 -0.935042 11.038161 4.903744 45 1 0 -0.171269 10.052941 6.171626 46 1 0 -0.415692 6.478941 3.655576 47 1 0 -2.191485 6.465242 3.611207 48 1 0 -1.283134 7.386040 2.398811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226026 4.800455 0.000000 5 N 5.455295 3.837824 5.507720 2.827943 0.000000 6 N 5.987669 5.140835 6.077407 3.061622 1.348120 7 N 7.641807 5.253897 5.409533 4.441340 2.188839 8 N 2.555507 5.214028 7.458498 2.799409 4.384330 9 N 9.343823 12.639375 13.278576 9.056730 10.180350 10 C 7.260446 5.786900 5.977040 4.017467 2.082112 11 C 6.584010 3.949917 5.078424 3.767105 1.345143 12 C 4.072470 2.987839 5.803185 2.416292 1.449838 13 C 4.022176 2.863012 4.882997 1.405475 2.479374 14 C 2.842633 2.978216 5.882756 2.440626 3.840143 15 C 3.723286 3.831185 5.624494 2.928151 5.027475 16 C 1.734116 4.173753 7.184888 2.957817 4.272179 17 C 1.716956 6.252905 9.556498 5.014803 5.939485 18 C 2.539531 6.282312 8.831967 4.117874 5.355609 19 C 8.188708 11.525849 12.374915 8.027695 9.185467 20 C 3.984514 7.575320 9.555452 4.800534 6.068495 21 C 4.696658 8.645492 10.901198 6.118664 7.058882 22 C 6.071681 9.877491 11.715511 7.007294 7.969653 23 C 6.755360 10.156782 11.317383 6.807662 8.011292 24 C 6.293536 9.271111 10.029979 5.656556 7.155867 25 C 4.977568 7.949331 9.075862 4.519059 6.132202 26 C 5.240833 2.369252 3.620467 2.355764 2.961729 27 C 6.417436 3.621004 2.346359 2.650587 3.586582 28 C 7.575754 4.072216 1.343909 4.036259 4.584265 29 C 7.801876 3.615422 2.349614 4.946992 5.053834 30 C 6.868976 2.344341 3.607707 4.795093 4.629242 31 C 5.549113 1.353472 4.062838 3.679113 3.618499 32 H 8.065821 6.861013 6.599463 4.739280 3.123412 33 H 6.731862 3.330237 4.887728 4.255382 2.134242 34 H 4.165478 4.768257 5.749175 0.974504 3.209107 35 H 2.834442 2.249370 6.202209 3.358453 4.122659 36 H 2.452821 7.156050 10.634410 6.078513 6.864844 37 H 4.417722 8.637038 11.407161 6.614197 7.305276 38 H 6.771090 10.732134 12.757567 8.027781 8.818433 39 H 7.120635 9.729081 9.893825 5.846373 7.485957 40 H 4.918538 7.346117 8.078398 3.670565 5.633474 41 H 6.582491 4.511688 2.585895 2.263282 3.717634 42 H 8.834334 4.505982 2.589181 5.989970 6.016192 43 H 7.291882 2.556638 4.508652 5.761188 5.359195 44 H 4.094720 2.295673 6.138699 3.359560 2.079118 45 H 3.531317 3.836655 6.740427 2.705847 2.048158 46 H 4.207404 4.672456 5.544588 2.582478 5.136194 47 H 3.481085 4.401198 6.593678 3.918619 5.940824 48 H 4.619253 3.528196 4.881573 3.307356 5.218797 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441959 0.000000 9 N 9.224503 11.339832 7.628575 0.000000 10 C 1.319566 1.359512 5.768348 10.033081 0.000000 11 C 2.201649 1.320677 5.661088 11.375010 2.088874 12 C 2.435537 3.602604 3.348200 10.005457 3.474997 13 C 3.281324 4.363601 2.969771 10.016359 4.256148 14 C 4.615370 5.856770 2.477442 10.048889 5.712130 15 C 5.708737 6.853088 3.164457 10.350815 6.722561 16 C 4.747944 6.427269 1.301709 8.885662 6.007073 17 C 6.097793 8.073997 2.308075 7.753215 7.414888 18 C 5.302770 7.402021 1.381215 6.860040 6.610626 19 C 8.298140 10.464954 6.488033 1.157928 9.188534 20 C 5.691596 7.916908 2.466481 5.385886 6.925908 21 C 6.609041 8.853563 3.731778 4.830894 7.807799 22 C 7.330606 9.584846 4.877065 3.508256 8.428281 23 C 7.241281 9.463679 5.082466 2.596092 8.246557 24 C 6.413792 8.592449 4.250737 3.508548 7.414124 25 C 5.583024 7.776544 2.869320 4.832098 6.709157 26 C 3.968010 4.256253 4.434172 11.372002 4.565702 27 C 4.310771 4.309659 5.216601 11.584927 4.639539 28 C 5.374679 4.839100 6.565066 12.913620 5.453151 29 C 6.067105 5.297845 7.223615 13.977382 6.132088 30 C 5.829024 5.250576 6.683867 13.809278 6.075705 31 C 4.846768 4.747573 5.348160 12.568900 5.340417 32 H 2.099629 2.152039 6.401101 9.770103 1.080738 33 H 3.229956 2.150799 6.133847 12.303134 3.150019 34 H 3.214917 4.976162 1.978422 8.181280 4.337808 35 H 5.108556 6.101355 3.321216 10.943628 6.142852 36 H 6.974141 8.972910 3.350902 7.706310 8.280254 37 H 6.979358 9.173212 4.068963 5.637106 8.202743 38 H 8.164823 10.402341 5.836390 3.487609 9.234793 39 H 6.665369 8.738823 4.893292 3.488195 7.544909 40 H 5.159926 7.246357 2.520738 5.647888 6.256536 41 H 4.110373 4.391757 4.985093 10.808736 4.448981 42 H 7.003605 6.004543 8.298707 14.987664 6.939913 43 H 6.625806 5.928414 7.431461 14.701716 6.849028 44 H 3.264255 3.971077 4.035020 10.905866 4.128826 45 H 2.521545 4.196621 2.733651 9.136774 3.756207 46 H 5.583366 6.871580 2.968407 9.613070 6.584729 47 H 6.623828 7.853608 3.464579 10.531444 7.699823 48 H 6.029611 6.830794 4.169452 11.308853 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339704 1.550136 0.000000 14 C 4.754993 2.547375 1.559964 0.000000 15 C 5.827268 3.914046 2.551045 1.534591 0.000000 16 C 5.435074 2.956859 2.518793 1.506664 2.483361 17 C 7.216285 4.762559 4.810617 3.914175 4.677923 18 C 6.680952 4.355696 4.268598 3.669742 4.344299 19 C 10.414803 8.933250 8.936868 8.922525 9.254914 20 C 7.408279 5.334094 5.287136 4.936553 5.475477 21 C 8.397377 6.367018 6.524163 6.143345 6.765260 22 C 9.284303 7.446897 7.594024 7.342819 7.879605 23 C 9.285484 7.636673 7.628354 7.536950 7.918406 24 C 8.402850 6.804488 6.607798 6.599984 6.859459 25 C 7.418391 5.607359 5.350818 5.237075 5.548809 26 C 3.205129 2.506571 1.523981 2.531170 3.006483 27 C 3.592962 3.568787 2.536969 3.623756 3.675407 28 C 4.221256 4.698802 3.806976 4.768884 4.683793 29 C 4.521302 5.054429 4.348114 5.121327 5.137414 30 C 4.214082 4.367918 3.843129 4.414491 4.679861 31 C 3.558427 3.090516 2.553828 3.112257 3.643512 32 H 3.132475 4.460902 5.181550 6.618768 7.568360 33 H 1.081515 2.856847 3.537794 4.810481 5.840050 34 H 4.349066 2.645332 1.931024 2.509586 3.071827 35 H 4.876848 2.762383 2.165312 1.092980 2.159898 36 H 8.138774 5.719119 5.868573 4.950109 5.679101 37 H 8.632718 6.514228 6.807159 6.304169 7.042537 38 H 10.123180 8.306578 8.554114 8.274250 8.860685 39 H 8.657821 7.269001 6.956983 7.080245 7.202138 40 H 6.865094 5.126936 4.638926 4.612765 4.771657 41 H 3.906449 3.820735 2.739676 3.875072 3.819047 42 H 5.344940 6.099450 5.431050 6.173116 6.106493 43 H 4.867158 5.044429 4.688196 5.085136 5.397054 44 H 2.736013 1.091208 2.188964 2.810533 4.234355 45 H 3.312018 1.091441 2.178587 2.765485 4.189010 46 H 6.001463 4.198234 2.769889 2.164881 1.091994 47 H 6.785707 4.710393 3.502150 2.169638 1.092015 48 H 5.788090 4.239785 2.812113 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939364 3.765107 2.454999 2.421154 25 C 4.155712 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236320 5.758790 10.319560 6.777480 27 C 4.886739 7.252576 6.585415 10.596387 7.417763 28 C 6.136789 8.537790 7.935464 11.943668 8.799119 29 C 6.574813 8.974336 8.560613 12.967913 9.573779 30 C 5.854496 8.179352 7.946958 12.750278 9.092477 31 C 4.506594 6.813986 6.585662 11.490519 7.752101 32 H 6.802852 8.040661 7.145084 9.018845 7.253716 33 H 5.688109 7.593645 7.199286 11.311494 8.078138 34 H 2.489311 4.244967 3.229120 7.127209 3.829817 35 H 2.120824 4.259110 4.328721 9.803622 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936601 37 H 4.818107 2.734895 2.724664 4.588569 2.160818 38 H 6.861869 5.068421 4.649415 2.673558 3.405615 39 H 6.185302 5.879615 4.636445 2.673580 3.405811 40 H 3.776291 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180518 6.337263 9.863884 6.984230 42 H 7.639951 10.041079 9.638725 13.992996 10.647193 43 H 6.488300 8.720039 8.631033 13.624657 9.850627 44 H 3.342954 5.069692 4.941441 9.816823 6.063071 45 H 2.571675 3.923346 3.505825 8.053040 4.429497 46 H 2.756883 4.791187 4.174099 8.553892 5.068603 47 H 2.695084 4.494747 4.395857 9.426945 5.581239 48 H 3.437678 5.711752 5.399169 10.229306 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038228 9.086621 9.048497 7.955366 6.740413 27 C 8.739090 9.657147 9.422630 8.215970 7.123600 28 C 10.120998 11.043035 10.790855 9.565851 8.493956 29 C 10.854795 11.875907 11.752460 10.585759 9.433730 30 C 10.305443 11.423941 11.461789 10.391239 9.153568 31 C 8.942485 10.082134 10.175650 9.154057 7.887089 32 H 8.053729 8.509243 8.218723 7.431134 6.914227 33 H 9.089936 10.064565 10.129353 9.234852 8.168249 34 H 5.155049 6.041601 5.872892 4.756716 3.573804 35 H 6.798199 8.069743 8.394603 7.545757 6.169693 36 H 2.924852 4.245393 5.261185 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326801 9.130194 8.762005 7.500269 6.509153 42 H 11.934095 12.945608 12.796042 11.609970 10.478167 43 H 11.013419 12.183972 12.307523 11.286103 10.016414 44 H 7.009647 8.170419 8.489811 7.732944 6.498093 45 H 5.364799 6.456128 6.741652 6.029212 4.846726 46 H 6.425399 7.411070 7.280363 6.125289 4.893891 47 H 6.780599 7.934263 8.075953 7.110778 5.798520 48 H 7.825682 8.926526 8.915934 7.805363 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533401 5.463431 6.244997 7.015321 7.070307 33 H 3.044896 3.539247 3.907272 3.884220 3.429558 34 H 3.199745 3.616813 5.002705 5.884061 5.638978 35 H 2.742977 4.022197 4.969736 5.021723 4.065981 36 H 7.287374 8.326565 9.605334 10.008501 9.167043 37 H 8.326568 9.166223 10.530190 11.147897 10.474827 38 H 10.060549 10.676087 12.062208 12.863686 12.365108 39 H 8.191981 8.270356 9.572106 10.686441 10.632204 40 H 5.930940 6.198320 7.549146 8.540859 8.353777 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907484 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990514 4.917607 4.969249 4.035042 45 H 3.457249 4.471186 5.688341 6.113786 5.417552 46 H 3.347467 3.694233 4.800340 5.516640 5.290008 47 H 4.007616 4.731009 5.656732 5.990200 5.435514 48 H 2.667854 3.178194 3.938750 4.281077 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376310 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966564 4.925396 0.000000 35 H 2.796662 7.125226 4.720288 3.515153 0.000000 36 H 7.805771 8.861830 8.518074 5.285654 5.201923 37 H 9.093303 8.518688 9.254982 5.684072 6.805454 38 H 11.009693 9.277772 10.904842 7.065639 8.938839 39 H 9.467685 7.466523 9.520792 5.037298 8.088517 40 H 7.143585 6.520141 7.581367 2.783064 5.628327 41 H 3.371842 5.124873 4.128267 3.185750 4.516329 42 H 3.388286 7.773714 4.646232 6.937074 6.028482 43 H 2.134549 7.863565 3.942382 6.556769 4.534118 44 H 2.799704 5.165080 2.694303 3.631147 2.580015 45 H 4.099136 4.604480 3.798622 2.526098 3.094591 46 H 4.288503 7.319822 6.177256 2.624049 3.062932 47 H 4.442073 8.545884 6.759360 3.893955 2.514802 48 H 3.111719 7.776588 5.647146 3.725483 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709136 2.464189 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257291 8.866613 10.172116 7.449931 5.536351 42 H 11.070712 12.230982 13.937729 11.671646 9.565970 43 H 9.655841 11.097097 13.091921 11.581323 9.260927 44 H 5.955721 7.009110 8.973016 8.261360 6.070414 45 H 4.829074 5.474614 7.277571 6.600975 4.538291 46 H 5.804382 6.861025 8.438282 6.353427 4.009272 47 H 5.388517 6.968891 8.867550 7.527547 5.133057 48 H 6.710708 8.105463 9.918232 8.070875 5.680706 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484836 5.966561 4.506731 0.000000 45 H 4.552395 7.169206 6.066715 1.778070 0.000000 46 H 3.522718 6.479650 6.126803 4.755432 4.377640 47 H 4.895989 6.910685 6.020163 4.915372 4.848567 48 H 3.518276 5.183627 4.622051 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929010305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000044 -0.000008 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3148 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000009 -0.000002961 -0.000001107 2 9 -0.000001032 -0.000001285 -0.000000298 3 9 0.000001183 0.000002842 0.000000811 4 8 0.000000493 0.000000801 0.000000186 5 7 -0.000002152 0.000000861 0.000001018 6 7 -0.000002128 0.000001620 0.000001092 7 7 -0.000002569 0.000002373 0.000001767 8 7 0.000000619 -0.000000783 -0.000000555 9 7 0.000001249 0.000001221 0.000000151 10 6 -0.000002598 0.000002079 0.000001637 11 6 -0.000002753 0.000000748 0.000001170 12 6 -0.000001373 -0.000000296 0.000000259 13 6 -0.000000203 0.000000002 -0.000000124 14 6 0.000000578 -0.000001033 -0.000000719 15 6 0.000001799 -0.000000884 -0.000000844 16 6 0.000000708 -0.000001614 -0.000000806 17 6 0.000000110 -0.000002675 -0.000001156 18 6 0.000000397 -0.000001474 -0.000000637 19 6 0.000001191 0.000000776 -0.000000007 20 6 0.000000677 -0.000000947 -0.000000623 21 6 0.000000225 -0.000001371 -0.000000649 22 6 0.000000303 -0.000000911 -0.000000446 23 6 0.000000986 0.000000172 -0.000000187 24 6 0.000001455 0.000000718 -0.000000036 25 6 0.000001055 0.000000224 -0.000000305 26 6 0.000000101 0.000000510 0.000000119 27 6 0.000000352 0.000001538 0.000000613 28 6 0.000000319 0.000001899 0.000000753 29 6 0.000000162 0.000001145 0.000000413 30 6 -0.000000522 0.000000093 0.000000203 31 6 -0.000000246 -0.000000363 0.000000074 32 1 -0.000002812 0.000002970 0.000001999 33 1 -0.000002609 0.000000856 0.000001029 34 1 0.000000485 0.000000522 0.000000080 35 1 0.000000106 -0.000001736 -0.000000700 36 1 -0.000000023 -0.000003267 -0.000001413 37 1 -0.000000265 -0.000002314 -0.000000841 38 1 0.000000024 -0.000001294 -0.000000550 39 1 0.000001845 0.000001565 0.000000112 40 1 0.000001577 0.000000579 -0.000000192 41 1 0.000000861 0.000002043 0.000000560 42 1 0.000000094 0.000001511 0.000000566 43 1 -0.000000828 -0.000000454 0.000000001 44 1 -0.000001816 -0.000000928 0.000000145 45 1 -0.000001520 -0.000000592 0.000000185 46 1 0.000002285 -0.000000198 -0.000000715 47 1 0.000002296 -0.000001634 -0.000001296 48 1 0.000001925 -0.000000655 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000066 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 96 DE= -3.00D-11 DEPred=-2.45D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00146 0.00178 0.00285 0.00433 0.00608 Eigenvalues --- 0.00724 0.00875 0.00965 0.01326 0.01654 Eigenvalues --- 0.01677 0.01738 0.01871 0.01983 0.02104 Eigenvalues --- 0.02141 0.02153 0.02154 0.02179 0.02199 Eigenvalues --- 0.02208 0.02210 0.02215 0.02234 0.02246 Eigenvalues --- 0.02260 0.02271 0.02278 0.02347 0.02390 Eigenvalues --- 0.02493 0.02708 0.03315 0.04277 0.04551 Eigenvalues --- 0.04974 0.05128 0.05255 0.05521 0.05567 Eigenvalues --- 0.05665 0.06019 0.06744 0.06892 0.07979 Eigenvalues --- 0.08485 0.08628 0.08833 0.09488 0.12602 Eigenvalues --- 0.14185 0.15254 0.15752 0.15907 0.15952 Eigenvalues --- 0.15970 0.15990 0.15993 0.16003 0.16007 Eigenvalues --- 0.16021 0.16029 0.16233 0.17605 0.18200 Eigenvalues --- 0.18612 0.19858 0.21322 0.21975 0.22053 Eigenvalues --- 0.22352 0.22939 0.22978 0.23533 0.23731 Eigenvalues --- 0.24225 0.24547 0.24705 0.24902 0.24947 Eigenvalues --- 0.25116 0.25334 0.25904 0.26180 0.28104 Eigenvalues --- 0.29219 0.30039 0.30441 0.30582 0.31934 Eigenvalues --- 0.33406 0.34008 0.34529 0.34559 0.34615 Eigenvalues --- 0.34640 0.34719 0.34960 0.35288 0.35482 Eigenvalues --- 0.35493 0.35529 0.35568 0.35589 0.35664 Eigenvalues --- 0.35774 0.35988 0.36192 0.37050 0.38019 Eigenvalues --- 0.38840 0.39455 0.39884 0.42284 0.42505 Eigenvalues --- 0.42738 0.43970 0.45424 0.45614 0.45850 Eigenvalues --- 0.46922 0.47117 0.47289 0.47557 0.48025 Eigenvalues --- 0.48079 0.49816 0.50282 0.51607 0.51924 Eigenvalues --- 0.53358 0.53908 0.54413 0.56052 0.60260 Eigenvalues --- 0.64845 0.68502 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.49605945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70679 0.29321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 -0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 -0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.296851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947528 6.664971 2 9 0 -2.011434 10.803165 2.889716 3 9 0 2.350520 9.529333 -0.057320 4 8 0 1.107022 8.410683 4.442312 5 7 0 1.134140 11.170770 5.057473 6 7 0 2.182763 10.901516 5.860790 7 7 0 2.701597 12.555780 4.412616 8 7 0 -0.483077 7.355949 6.490680 9 7 0 3.712704 4.224907 12.039299 10 6 0 3.095463 11.756188 5.439161 11 6 0 1.462067 12.153107 4.199053 12 6 0 -0.086755 10.392970 5.137945 13 6 0 -0.044987 9.172823 4.182739 14 6 0 -1.330252 8.307987 4.366147 15 6 0 -1.303603 7.079407 3.446990 16 6 0 -1.463267 7.860868 5.798776 17 6 0 -2.194700 7.255971 8.035854 18 6 0 -0.876005 7.013147 7.769684 19 6 0 2.938084 4.698211 11.320449 20 6 0 0.107469 6.424420 8.696816 21 6 0 -0.142995 6.371972 10.074297 22 6 0 0.779602 5.803759 10.938390 23 6 0 1.975765 5.285703 10.427639 24 6 0 2.242400 5.340193 9.055299 25 6 0 1.310167 5.907495 8.199262 26 6 0 0.061124 9.664453 2.744143 27 6 0 1.175340 9.353115 1.965870 28 6 0 1.265912 9.842405 0.671860 29 6 0 0.286739 10.640932 0.103436 30 6 0 -0.829754 10.957572 0.870874 31 6 0 -0.920160 10.467493 2.162852 32 1 0 4.075918 11.808991 5.890729 33 1 0 0.774333 12.537256 3.458022 34 1 0 0.973660 7.975163 5.303820 35 1 0 -2.195496 8.928290 4.118794 36 1 0 -2.751213 7.051479 8.938414 37 1 0 -1.057088 6.792519 10.479356 38 1 0 0.584395 5.766289 12.004023 39 1 0 3.171385 4.937434 8.667832 40 1 0 1.505803 5.947188 7.133997 41 1 0 1.965632 8.736288 2.373686 42 1 0 0.400116 11.002535 -0.911409 43 1 0 -1.629011 11.578390 0.483645 44 1 0 -0.935043 11.038172 4.903733 45 1 0 -0.171277 10.052957 6.171623 46 1 0 -0.415688 6.478950 3.655580 47 1 0 -2.191482 6.465244 3.611223 48 1 0 -1.283143 7.386041 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455301 3.837830 5.507723 2.827939 0.000000 6 N 5.987668 5.140841 6.077422 3.061625 1.348120 7 N 7.641815 5.253908 5.409526 4.441327 2.188839 8 N 2.555507 5.214031 7.458497 2.799409 4.384328 9 N 9.343823 12.639387 13.278580 9.056738 10.180368 10 C 7.260447 5.786909 5.977050 4.017463 2.082112 11 C 6.584020 3.949926 5.078411 3.767091 1.345142 12 C 4.072478 2.987839 5.803185 2.416293 1.449838 13 C 4.022179 2.863012 4.882997 1.405475 2.479373 14 C 2.842632 2.978216 5.882757 2.440625 3.840141 15 C 3.723279 3.831182 5.624495 2.928153 5.027475 16 C 1.734116 4.173755 7.184888 2.957816 4.272178 17 C 1.716956 6.252912 9.556499 5.014805 5.939493 18 C 2.539531 6.282318 8.831967 4.117876 5.355613 19 C 8.188708 11.525860 12.374918 8.027702 9.185483 20 C 3.984514 7.575327 9.555453 4.800537 6.068502 21 C 4.696659 8.645504 10.901203 6.118671 7.058899 22 C 6.071681 9.877504 11.715516 7.007302 7.969673 23 C 6.755360 10.156792 11.317385 6.807668 8.011306 24 C 6.293536 9.271116 10.029976 5.656557 7.155871 25 C 4.977568 7.949333 9.075858 4.519058 6.132201 26 C 5.240837 2.369252 3.620467 2.355764 2.961731 27 C 6.417438 3.621003 2.346359 2.650587 3.586583 28 C 7.575755 4.072216 1.343909 4.036259 4.584269 29 C 7.801878 3.615422 2.349614 4.946992 5.053840 30 C 6.868980 2.344341 3.607707 4.795093 4.629249 31 C 5.549117 1.353472 4.062838 3.679113 3.618505 32 H 8.065819 6.861022 6.599480 4.739278 3.123412 33 H 6.731877 3.330247 4.887698 4.255363 2.134242 34 H 4.165477 4.768258 5.749175 0.974504 3.209104 35 H 2.834441 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156059 10.634410 6.078515 6.864855 37 H 4.417723 8.637054 11.407169 6.614206 7.305298 38 H 6.771090 10.732150 12.757575 8.027791 8.818458 39 H 7.120634 9.729082 9.893819 5.846372 7.485956 40 H 4.918538 7.346114 8.078389 3.670559 5.633462 41 H 6.582492 4.511688 2.585894 2.263282 3.717633 42 H 8.834336 4.505982 2.589182 5.989970 6.016199 43 H 7.291887 2.556638 4.508652 5.761188 5.359203 44 H 4.094735 2.295672 6.138695 3.359560 2.079119 45 H 3.531321 3.836653 6.740428 2.705851 2.048157 46 H 4.207401 4.672450 5.544580 2.582477 5.136190 47 H 3.481072 4.401199 6.593681 3.918618 5.940823 48 H 4.619245 3.528190 4.881580 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480459 6.441952 0.000000 9 N 9.224521 11.339845 7.628576 0.000000 10 C 1.319566 1.359512 5.768339 10.033095 0.000000 11 C 2.201648 1.320678 5.661084 11.375024 2.088874 12 C 2.435536 3.602604 3.348202 10.005477 3.474997 13 C 3.281327 4.363596 2.969772 10.016369 4.256148 14 C 4.615369 5.856766 2.477443 10.048891 5.712127 15 C 5.708739 6.853082 3.164458 10.350811 6.722560 16 C 4.747939 6.427265 1.301709 8.885663 6.007067 17 C 6.097793 8.074005 2.308075 7.753214 7.414890 18 C 5.302768 7.402021 1.381215 6.860040 6.610622 19 C 8.298155 10.464964 6.488034 1.157928 9.188545 20 C 5.691597 7.916909 2.466481 5.385886 6.925906 21 C 6.609051 8.853576 3.731779 4.830894 7.807809 22 C 7.330621 9.584862 4.877066 3.508256 8.428294 23 C 7.241292 9.463686 5.082466 2.596092 8.246563 24 C 6.413795 8.592443 4.250737 3.508548 7.414119 25 C 5.583021 7.776533 2.869320 4.832098 6.709147 26 C 3.968018 4.256251 4.434173 11.372011 4.565708 27 C 4.310783 4.309651 5.216601 11.584934 4.639545 28 C 5.374693 4.839096 6.565066 12.913626 5.453162 29 C 6.067120 5.297850 7.223615 13.977390 6.132103 30 C 5.829037 5.250585 6.683868 13.809287 6.075719 31 C 4.846778 4.747579 5.348162 12.568910 5.340427 32 H 2.099629 2.152039 6.401090 9.770116 1.080738 33 H 3.229956 2.150799 6.133844 12.303149 3.150019 34 H 3.214917 4.976150 1.978421 8.181287 4.337800 35 H 5.108554 6.101355 3.321217 10.943630 6.142851 36 H 6.974144 8.972921 3.350902 7.706310 8.280259 37 H 6.979373 9.173234 4.068965 5.637106 8.202759 38 H 8.164842 10.402365 5.836392 3.487609 9.234813 39 H 6.665368 8.738808 4.893291 3.488196 7.544898 40 H 5.159912 7.246332 2.520736 5.647889 6.256514 41 H 4.110384 4.391743 4.985093 10.808742 4.448983 42 H 7.003622 6.004551 8.298707 14.987672 6.939930 43 H 6.625818 5.928429 7.431463 14.701727 6.849044 44 H 3.264253 3.971080 4.035027 10.905890 4.128826 45 H 2.521542 4.196622 2.733654 9.136798 3.756206 46 H 5.583368 6.871567 2.968411 9.613068 6.584724 47 H 6.623827 7.853604 3.464575 10.531428 7.699820 48 H 6.029621 6.830794 4.169455 11.308852 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518793 1.506664 2.483359 17 C 7.216296 4.762570 4.810622 3.914175 4.677917 18 C 6.680956 4.355705 4.268602 3.669743 4.344296 19 C 10.414816 8.933269 8.936877 8.922527 9.254910 20 C 7.408284 5.334105 5.287141 4.936554 5.475474 21 C 8.397395 6.367037 6.524173 6.143347 6.765255 22 C 9.284322 7.446918 7.594034 7.342821 7.879600 23 C 9.285494 7.636689 7.628362 7.536951 7.918402 24 C 8.402848 6.804497 6.607801 6.599985 6.859456 25 C 7.418384 5.607365 5.350819 5.237074 5.548807 26 C 3.205122 2.506570 1.523981 2.531171 3.006483 27 C 3.592948 3.568787 2.536969 3.623756 3.675408 28 C 4.221245 4.698802 3.806976 4.768884 4.683793 29 C 4.521299 5.054430 4.348114 5.121327 5.137412 30 C 4.214086 4.367919 3.843129 4.414491 4.679858 31 C 3.558429 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460902 5.181551 6.618765 7.568360 33 H 1.081515 2.856847 3.537783 4.810477 5.840040 34 H 4.349054 2.645333 1.931024 2.509585 3.071828 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138789 5.719132 5.868578 4.950109 5.679093 37 H 8.632743 6.514251 6.807172 6.304173 7.042532 38 H 10.123207 8.306603 8.554127 8.274253 8.860679 39 H 8.657811 7.269006 6.956984 7.080245 7.202136 40 H 6.865074 5.126933 4.638922 4.612763 4.771657 41 H 3.906430 3.820735 2.739676 3.875073 3.819049 42 H 5.344940 6.099451 5.431050 6.173116 6.106491 43 H 4.867167 5.044431 4.688196 5.085136 5.397051 44 H 2.736017 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001449 4.198233 2.769886 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319568 6.777484 27 C 4.886739 7.252578 6.585417 10.596393 7.417765 28 C 6.136789 8.537791 7.935465 11.943673 8.799121 29 C 6.574814 8.974339 8.560616 12.967920 9.573782 30 C 5.854497 8.179356 7.946961 12.750287 9.092482 31 C 4.506595 6.813991 6.585667 11.490528 7.752106 32 H 6.802845 8.040659 7.145077 9.018853 7.253711 33 H 5.688110 7.593660 7.199293 11.311508 8.078146 34 H 2.489309 4.244968 3.229121 7.127216 3.829820 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734895 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685773 4.597580 2.150696 41 H 4.924932 7.180519 6.337263 9.863889 6.984231 42 H 7.639951 10.041082 9.638727 13.993003 10.647196 43 H 6.488302 8.720044 8.631038 13.624666 9.850632 44 H 3.342961 5.069710 4.941455 9.816846 6.063087 45 H 2.571674 3.923357 3.505835 8.053064 4.429512 46 H 2.756884 4.791184 4.174100 8.553890 5.068603 47 H 2.695080 4.494733 4.395847 9.426930 5.581228 48 H 3.437677 5.711746 5.399168 10.229306 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086630 9.048503 7.955368 6.740413 27 C 8.739096 9.657155 9.422635 8.215970 7.123598 28 C 10.121005 11.043042 10.790859 9.565850 8.493954 29 C 10.854804 11.875916 11.752466 10.585759 9.433728 30 C 10.305453 11.423952 11.461797 10.391241 9.153568 31 C 8.942496 10.082146 10.175658 9.154060 7.887089 32 H 8.053735 8.509253 8.218727 7.431126 6.914214 33 H 9.089957 10.064587 10.129364 9.234850 8.168244 34 H 5.155055 6.041609 5.872898 4.756718 3.573804 35 H 6.798201 8.069745 8.394604 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130200 8.762009 7.500268 6.509151 42 H 11.934103 12.945617 12.796048 11.609970 10.478165 43 H 11.013430 12.183984 12.307531 11.286106 10.016415 44 H 7.009671 8.170445 8.489831 7.732956 6.498102 45 H 5.364822 6.456153 6.741674 6.029226 4.846736 46 H 6.425398 7.411067 7.280362 6.125289 4.893892 47 H 6.780584 7.934247 8.075939 7.110767 5.798511 48 H 7.825679 8.926524 8.915934 7.805363 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533409 5.463442 6.245013 7.015340 7.070324 33 H 3.044879 3.539220 3.907246 3.884204 3.429553 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022199 4.969739 5.021726 4.065983 36 H 7.287378 8.326567 9.605336 10.008505 9.167048 37 H 8.326580 9.166233 10.530200 11.147909 10.474840 38 H 10.060561 10.676097 12.062218 12.863698 12.365122 39 H 8.191979 8.270352 9.572102 10.686438 10.632203 40 H 5.930934 6.198313 7.549138 8.540852 8.353771 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457249 4.471187 5.688342 6.113787 5.417551 46 H 3.347462 3.694227 4.800333 5.516632 5.290000 47 H 4.007618 4.731012 5.656734 5.990202 5.435515 48 H 2.667858 3.178201 3.938755 4.281077 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966558 4.925383 0.000000 35 H 2.796665 7.125224 4.720290 3.515151 0.000000 36 H 7.805777 8.861830 8.518094 5.285655 5.201921 37 H 9.093317 8.518699 9.255012 5.684080 6.805457 38 H 11.009707 9.277788 10.904871 7.065648 8.938842 39 H 9.467685 7.466510 9.520781 5.037298 8.088516 40 H 7.143580 6.520118 7.581348 2.783057 5.628325 41 H 3.371842 5.124881 4.128236 3.185750 4.516332 42 H 3.388286 7.773736 4.646217 6.937074 6.028485 43 H 2.134549 7.863584 3.942385 6.556769 4.534120 44 H 2.799701 5.165080 2.694309 3.631149 2.580014 45 H 4.099135 4.604478 3.798625 2.526102 3.094583 46 H 4.288497 7.319819 6.177237 2.624050 3.062932 47 H 4.442075 8.545881 6.759354 3.893952 2.514804 48 H 3.111717 7.776597 5.647135 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866621 10.172124 7.449927 5.536342 42 H 11.070716 12.230994 13.937741 11.671643 9.565963 43 H 9.655847 11.097112 13.091936 11.581322 9.260922 44 H 5.955741 7.009140 8.973047 8.261368 6.070414 45 H 4.829086 5.474640 7.277599 6.600986 4.538292 46 H 5.804378 6.861023 8.438279 6.353427 4.009275 47 H 5.388501 6.968875 8.867532 7.527539 5.133054 48 H 6.710700 8.105460 9.918229 8.070876 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506729 0.000000 45 H 4.552398 7.169207 6.066715 1.778070 0.000000 46 H 3.522714 6.479641 6.126795 4.755431 4.377640 47 H 4.895992 6.910687 6.020165 4.915374 4.848563 48 H 3.518286 5.183627 4.622045 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924477629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000013 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3615 727. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000128 -0.000002936 -0.000001220 2 9 -0.000000992 -0.000001310 -0.000000286 3 9 0.000001000 0.000002895 0.000000925 4 8 0.000000439 0.000000896 0.000000225 5 7 -0.000002042 0.000000729 0.000000872 6 7 -0.000002042 0.000001415 0.000001160 7 7 -0.000003016 0.000002267 0.000001793 8 7 0.000000647 -0.000000908 -0.000000634 9 7 0.000001279 0.000001280 0.000000146 10 6 -0.000002528 0.000002128 0.000001599 11 6 -0.000002560 0.000001201 0.000001178 12 6 -0.000001310 -0.000000219 0.000000236 13 6 -0.000000143 -0.000000087 0.000000075 14 6 0.000000554 -0.000001075 -0.000000567 15 6 0.000001789 -0.000000905 -0.000000904 16 6 0.000000305 -0.000001507 -0.000000788 17 6 0.000000163 -0.000002595 -0.000001128 18 6 0.000000393 -0.000001536 -0.000000664 19 6 0.000001271 0.000000665 0.000000115 20 6 0.000000603 -0.000000915 -0.000000534 21 6 0.000000187 -0.000001436 -0.000000635 22 6 0.000000241 -0.000000795 -0.000000434 23 6 0.000000926 0.000000235 -0.000000226 24 6 0.000001366 0.000000737 -0.000000255 25 6 0.000001268 0.000000135 -0.000000277 26 6 -0.000000001 0.000000372 0.000000128 27 6 0.000000479 0.000001454 0.000000510 28 6 0.000000601 0.000001839 0.000000536 29 6 0.000000048 0.000001193 0.000000485 30 6 -0.000000444 0.000000105 0.000000196 31 6 -0.000000495 -0.000000247 -0.000000037 32 1 -0.000002787 0.000002926 0.000002009 33 1 -0.000002584 0.000000860 0.000001104 34 1 0.000000514 0.000000537 0.000000084 35 1 0.000000145 -0.000001770 -0.000000737 36 1 0.000000042 -0.000003290 -0.000001368 37 1 -0.000000257 -0.000002265 -0.000000854 38 1 0.000000057 -0.000001274 -0.000000519 39 1 0.000001853 0.000001545 0.000000135 40 1 0.000001526 0.000000546 -0.000000196 41 1 0.000000860 0.000002010 0.000000607 42 1 0.000000135 0.000001509 0.000000583 43 1 -0.000000808 -0.000000454 0.000000049 44 1 -0.000001847 -0.000000928 0.000000180 45 1 -0.000001497 -0.000000586 0.000000179 46 1 0.000002272 -0.000000202 -0.000000709 47 1 0.000002308 -0.000001617 -0.000001325 48 1 0.000001955 -0.000000622 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000063 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 97 DE= 2.55D-11 DEPred=-1.30D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00135 0.00191 0.00242 0.00412 0.00482 Eigenvalues --- 0.00720 0.00878 0.00927 0.01259 0.01492 Eigenvalues --- 0.01659 0.01713 0.01851 0.01979 0.02105 Eigenvalues --- 0.02136 0.02148 0.02155 0.02174 0.02198 Eigenvalues --- 0.02209 0.02210 0.02217 0.02234 0.02245 Eigenvalues --- 0.02258 0.02271 0.02277 0.02333 0.02396 Eigenvalues --- 0.02478 0.02498 0.03250 0.04242 0.04549 Eigenvalues --- 0.04962 0.05098 0.05166 0.05481 0.05566 Eigenvalues --- 0.05658 0.05990 0.06750 0.06884 0.07777 Eigenvalues --- 0.08345 0.08521 0.08724 0.09407 0.12536 Eigenvalues --- 0.14153 0.15157 0.15718 0.15913 0.15955 Eigenvalues --- 0.15974 0.15988 0.15993 0.16002 0.16008 Eigenvalues --- 0.16019 0.16029 0.16195 0.17651 0.18226 Eigenvalues --- 0.18423 0.19788 0.21153 0.21886 0.22041 Eigenvalues --- 0.22304 0.22948 0.22987 0.23516 0.23629 Eigenvalues --- 0.24262 0.24495 0.24710 0.24912 0.24934 Eigenvalues --- 0.25124 0.25354 0.25913 0.26120 0.28088 Eigenvalues --- 0.29270 0.29812 0.30422 0.30536 0.32236 Eigenvalues --- 0.33309 0.33876 0.34529 0.34555 0.34615 Eigenvalues --- 0.34655 0.34707 0.34934 0.35276 0.35471 Eigenvalues --- 0.35491 0.35522 0.35548 0.35588 0.35618 Eigenvalues --- 0.35766 0.35993 0.36168 0.36893 0.37970 Eigenvalues --- 0.38921 0.39280 0.39929 0.42221 0.42509 Eigenvalues --- 0.42754 0.43828 0.45242 0.45740 0.45851 Eigenvalues --- 0.46791 0.46996 0.47258 0.47563 0.47899 Eigenvalues --- 0.48088 0.49568 0.50208 0.51364 0.51694 Eigenvalues --- 0.53395 0.54008 0.54501 0.55972 0.60231 Eigenvalues --- 0.64851 0.68249 1.30085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-8.30769937D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48483 0.51517 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.545361D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947545 6.664976 2 9 0 -2.011434 10.803161 2.889714 3 9 0 2.350524 9.529335 -0.057319 4 8 0 1.107026 8.410685 4.442313 5 7 0 1.134134 11.170776 5.057471 6 7 0 2.182764 10.901524 5.860782 7 7 0 2.701580 12.555800 4.412614 8 7 0 -0.483075 7.355946 6.490680 9 7 0 3.712694 4.224885 12.039297 10 6 0 3.095456 11.756203 5.439152 11 6 0 1.462051 12.153120 4.199055 12 6 0 -0.086756 10.392969 5.137945 13 6 0 -0.044984 9.172823 4.182739 14 6 0 -1.330248 8.307984 4.366146 15 6 0 -1.303594 7.079401 3.446993 16 6 0 -1.463263 7.860869 5.798777 17 6 0 -2.194694 7.255988 8.035860 18 6 0 -0.876003 7.013152 7.769686 19 6 0 2.938077 4.698193 11.320447 20 6 0 0.107469 6.424420 8.696818 21 6 0 -0.142990 6.371980 10.074299 22 6 0 0.779604 5.803762 10.938391 23 6 0 1.975760 5.285692 10.427638 24 6 0 2.242391 5.340173 9.055297 25 6 0 1.310161 5.907481 8.199261 26 6 0 0.061127 9.664453 2.744142 27 6 0 1.175343 9.353116 1.965871 28 6 0 1.265916 9.842405 0.671861 29 6 0 0.286741 10.640930 0.103435 30 6 0 -0.829753 10.957568 0.870872 31 6 0 -0.920159 10.467490 2.162851 32 1 0 4.075913 11.809009 5.890715 33 1 0 0.774311 12.537270 3.458030 34 1 0 0.973664 7.975163 5.303819 35 1 0 -2.195493 8.928284 4.118790 36 1 0 -2.751206 7.051503 8.938422 37 1 0 -1.057077 6.792537 10.479360 38 1 0 0.584401 5.766298 12.004026 39 1 0 3.171371 4.937403 8.667828 40 1 0 1.505793 5.947168 7.133995 41 1 0 1.965637 8.736291 2.373688 42 1 0 0.400118 11.002532 -0.911410 43 1 0 -1.629011 11.578385 0.483643 44 1 0 -0.935048 11.038167 4.903737 45 1 0 -0.171273 10.052955 6.171624 46 1 0 -0.415678 6.478946 3.655588 47 1 0 -2.191472 6.465237 3.611224 48 1 0 -1.283130 7.386032 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828323 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660494 4.226026 4.800454 0.000000 5 N 5.455288 3.837827 5.507723 2.827943 0.000000 6 N 5.987660 5.140838 6.077414 3.061625 1.348120 7 N 7.641801 5.253900 5.409532 4.441336 2.188839 8 N 2.555507 5.214032 7.458498 2.799411 4.384334 9 N 9.343822 12.639392 13.278585 9.056742 10.180386 10 C 7.260438 5.786903 5.977044 4.017466 2.082112 11 C 6.584004 3.949920 5.078420 3.767100 1.345142 12 C 4.072464 2.987840 5.803186 2.416293 1.449838 13 C 4.022174 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882756 2.440625 3.840142 15 C 3.723287 3.831186 5.624496 2.928151 5.027475 16 C 1.734116 4.173754 7.184888 2.957817 4.272177 17 C 1.716956 6.252906 9.556498 5.014804 5.939484 18 C 2.539531 6.282316 8.831968 4.117877 5.355613 19 C 8.188708 11.525864 12.374923 8.027706 9.185500 20 C 3.984514 7.575327 9.555454 4.800539 6.068508 21 C 4.696659 8.645503 10.901202 6.118670 7.058899 22 C 6.071681 9.877504 11.715517 7.007302 7.969677 23 C 6.755360 10.156795 11.317389 6.807672 8.011320 24 C 6.293535 9.271121 10.029982 5.656564 7.155891 25 C 4.977567 7.949337 9.075864 4.519065 6.132219 26 C 5.240832 2.369252 3.620467 2.355764 2.961730 27 C 6.417435 3.621003 2.346359 2.650587 3.586583 28 C 7.575753 4.072216 1.343909 4.036258 4.584268 29 C 7.801874 3.615422 2.349614 4.946991 5.053838 30 C 6.868974 2.344340 3.607707 4.795093 4.629246 31 C 5.549111 1.353472 4.062838 3.679113 3.618502 32 H 8.065812 6.861016 6.599469 4.739280 3.123412 33 H 6.731857 3.330239 4.887719 4.255375 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209109 35 H 2.834440 2.249371 6.202211 3.358453 4.122658 36 H 2.452820 7.156051 10.634410 6.078514 6.864843 37 H 4.417724 8.637050 11.407165 6.614203 7.305290 38 H 6.771091 10.732149 12.757573 8.027790 8.818459 39 H 7.120634 9.729089 9.893828 5.846382 7.485983 40 H 4.918537 7.346120 8.078397 3.670570 5.633486 41 H 6.582490 4.511687 2.585895 2.263282 3.717635 42 H 8.834333 4.505982 2.589182 5.989970 6.016197 43 H 7.291880 2.556638 4.508652 5.761188 5.359200 44 H 4.094714 2.295675 6.138700 3.359560 2.079119 45 H 3.531308 3.836656 6.740428 2.705848 2.048157 46 H 4.207407 4.672455 5.544586 2.582476 5.136192 47 H 3.481086 4.401201 6.593681 3.918618 5.940823 48 H 4.619253 3.528196 4.881578 3.307359 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480468 6.441961 0.000000 9 N 9.224546 11.339875 7.628576 0.000000 10 C 1.319566 1.359512 5.768350 10.033127 0.000000 11 C 2.201648 1.320678 5.661090 11.375047 2.088874 12 C 2.435536 3.602604 3.348204 10.005485 3.474997 13 C 3.281326 4.363598 2.969774 10.016373 4.256148 14 C 4.615369 5.856768 2.477443 10.048891 5.712129 15 C 5.708738 6.853086 3.164453 10.350802 6.722560 16 C 4.747941 6.427265 1.301709 8.885663 6.007069 17 C 6.097790 8.073996 2.308075 7.753214 7.414885 18 C 5.302773 7.402024 1.381215 6.860040 6.610628 19 C 8.298178 10.464992 6.488034 1.157928 9.188575 20 C 5.691609 7.916920 2.466481 5.385886 6.925920 21 C 6.609057 8.853580 3.731779 4.830894 7.807816 22 C 7.330631 9.584872 4.877066 3.508256 8.428307 23 C 7.241312 9.463709 5.082466 2.596092 8.246589 24 C 6.413822 8.592475 4.250737 3.508549 7.414153 25 C 5.583045 7.776560 2.869320 4.832098 6.709175 26 C 3.968013 4.256252 4.434174 11.372015 4.565704 27 C 4.310776 4.309656 5.216602 11.584939 4.639541 28 C 5.374685 4.839099 6.565067 12.913631 5.453156 29 C 6.067112 5.297848 7.223616 13.977395 6.132095 30 C 5.829030 5.250580 6.683869 13.809292 6.075711 31 C 4.846772 4.747574 5.348163 12.568915 5.340421 32 H 2.099629 2.152039 6.401102 9.770155 1.080738 33 H 3.229956 2.150799 6.133849 12.303169 3.150019 34 H 3.214921 4.976160 1.978423 8.181291 4.337808 35 H 5.108556 6.101354 3.321217 10.943631 6.142851 36 H 6.974138 8.972909 3.350902 7.706309 8.280251 37 H 6.979370 9.173227 4.068965 5.637106 8.202756 38 H 8.164849 10.402370 5.836392 3.487609 9.234822 39 H 6.665403 8.738851 4.893291 3.488196 7.544942 40 H 5.159943 7.246367 2.520736 5.647889 6.256550 41 H 4.110377 4.391752 4.985095 10.808746 4.448981 42 H 7.003614 6.004548 8.298708 14.987677 6.939921 43 H 6.625812 5.928421 7.431464 14.701731 6.849035 44 H 3.264254 3.971079 4.035024 10.905894 4.128826 45 H 2.521544 4.196621 2.733656 9.136804 3.756207 46 H 5.583366 6.871575 2.968403 9.613055 6.584726 47 H 6.623827 7.853606 3.464570 10.531418 7.699821 48 H 6.029617 6.830796 4.169450 11.308842 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551046 1.534591 0.000000 16 C 5.435071 2.956857 2.518793 1.506664 2.483360 17 C 7.216285 4.762559 4.810618 3.914175 4.677921 18 C 6.680956 4.355701 4.268601 3.669743 4.344295 19 C 10.414836 8.933275 8.936881 8.922527 9.254901 20 C 7.408291 5.334105 5.287142 4.936554 5.475469 21 C 8.397395 6.367033 6.524171 6.143347 6.765252 22 C 9.284328 7.446917 7.594034 7.342821 7.879595 23 C 9.285511 7.636694 7.628365 7.536951 7.918394 24 C 8.402873 6.804507 6.607807 6.599984 6.859446 25 C 7.418405 5.607373 5.350825 5.237074 5.548798 26 C 3.205125 2.506571 1.523981 2.531171 3.006485 27 C 3.592956 3.568787 2.536968 3.623756 3.675409 28 C 4.221252 4.698803 3.806976 4.768884 4.683794 29 C 4.521302 5.054431 4.348115 5.121327 5.137415 30 C 4.214085 4.367920 3.843129 4.414491 4.679862 31 C 3.558427 3.090518 2.553828 3.112258 3.643513 32 H 3.132475 4.460902 5.181550 6.618766 7.568360 33 H 1.081515 2.856847 3.537789 4.810478 5.840046 34 H 4.349063 2.645334 1.931024 2.509584 3.071823 35 H 4.876847 2.762382 2.165312 1.092980 2.159899 36 H 8.138774 5.719119 5.868574 4.950109 5.679098 37 H 8.632734 6.514242 6.807168 6.304172 7.042532 38 H 10.123208 8.306600 8.554126 8.274253 8.860676 39 H 8.657845 7.269020 6.956992 7.080244 7.202124 40 H 6.865103 5.126946 4.638931 4.612762 4.771645 41 H 3.906442 3.820735 2.739676 3.875073 3.819049 42 H 5.344942 6.099452 5.431050 6.173115 6.106494 43 H 4.867163 5.044432 4.688196 5.085136 5.397054 44 H 2.736015 1.091208 2.188963 2.810532 4.234355 45 H 3.312019 1.091441 2.178587 2.765483 4.189008 46 H 6.001457 4.198232 2.769887 2.164881 1.091995 47 H 6.785705 4.710392 3.502150 2.169638 1.092015 48 H 5.788091 4.239787 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702118 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236321 5.758792 10.319572 6.777485 27 C 4.886739 7.252576 6.585417 10.596397 7.417767 28 C 6.136789 8.537790 7.935465 11.943677 8.799123 29 C 6.574813 8.974336 8.560616 12.967924 9.573783 30 C 5.854496 8.179352 7.946960 12.750291 9.092483 31 C 4.506594 6.813987 6.585666 11.490532 7.752106 32 H 6.802848 8.040657 7.145085 9.018889 7.253728 33 H 5.688107 7.593646 7.199290 11.311525 8.078150 34 H 2.489310 4.244968 3.229122 7.127219 3.829822 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734896 2.724664 4.588569 2.160819 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180518 6.337264 9.863893 6.984233 42 H 7.639951 10.041080 9.638727 13.993007 10.647197 43 H 6.488301 8.720040 8.631036 13.624671 9.850632 44 H 3.342953 5.069693 4.941446 9.816849 6.063082 45 H 2.571671 3.923345 3.505830 8.053068 4.429511 46 H 2.756883 4.791187 4.174096 8.553877 5.068595 47 H 2.695081 4.494741 4.395847 9.426921 5.581224 48 H 3.437678 5.711750 5.399166 10.229296 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038236 9.086631 9.048506 7.955374 6.740418 27 C 8.739095 9.657155 9.422638 8.215976 7.123603 28 C 10.121004 11.043043 10.790862 9.565856 8.493959 29 C 10.854802 11.875916 11.752469 10.585765 9.433733 30 C 10.305452 11.423952 11.461800 10.391246 9.153573 31 C 8.942494 10.082146 10.175661 9.154065 7.887094 32 H 8.053745 8.509270 8.218758 7.431166 6.914247 33 H 9.089954 10.064590 10.129378 9.234872 8.168262 34 H 5.155055 6.041609 5.872901 4.756724 3.573811 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326806 9.130200 8.762012 7.500274 6.509157 42 H 11.934102 12.945618 12.796051 11.609975 10.478170 43 H 11.013428 12.183984 12.307534 11.286111 10.016419 44 H 7.009663 8.170440 8.489833 7.732962 6.498106 45 H 5.364816 6.456151 6.741677 6.029234 4.846742 46 H 6.425392 7.411059 7.280350 6.125275 4.893879 47 H 6.780584 7.934244 8.075930 7.110755 5.798500 48 H 7.825676 8.926519 8.915925 7.805352 6.523526 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533403 5.463435 6.245003 7.015329 7.070314 33 H 3.044888 3.539237 3.907263 3.884216 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065982 36 H 7.287374 8.326565 9.605334 10.008502 9.167044 37 H 8.326576 9.166229 10.530197 11.147905 10.474836 38 H 10.060560 10.676096 12.062217 12.863697 12.365121 39 H 8.191988 8.270361 9.572111 10.686446 10.632210 40 H 5.930942 6.198322 7.549146 8.540859 8.353778 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990514 4.917607 4.969251 4.035044 45 H 3.457249 4.471186 5.688342 6.113788 5.417553 46 H 3.347466 3.694232 4.800338 5.516638 5.290006 47 H 4.007619 4.731012 5.656735 5.990203 5.435517 48 H 2.667859 3.178200 3.938754 4.281080 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376314 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966565 4.925393 0.000000 35 H 2.796664 7.125225 4.720288 3.515152 0.000000 36 H 7.805771 8.861825 8.518076 5.285655 5.201921 37 H 9.093313 8.518700 9.254999 5.684078 6.805458 38 H 11.009706 9.277801 10.904869 7.065648 8.938843 39 H 9.467692 7.466560 9.520812 5.037306 8.088517 40 H 7.143587 6.520157 7.581374 2.783069 5.628325 41 H 3.371842 5.124876 4.128255 3.185749 4.516330 42 H 3.388286 7.773724 4.646229 6.937074 6.028484 43 H 2.134549 7.863573 3.942385 6.556769 4.534118 44 H 2.799705 5.165080 2.694306 3.631149 2.580014 45 H 4.099137 4.604479 3.798624 2.526101 3.094588 46 H 4.288502 7.319820 6.177248 2.624044 3.062932 47 H 4.442077 8.545882 6.759358 3.893950 2.514803 48 H 3.111721 7.776593 5.647144 3.725482 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302289 0.000000 40 H 4.753689 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866618 10.172123 7.449936 5.536352 42 H 11.070713 12.230990 13.937740 11.671651 9.565970 43 H 9.655841 11.097108 13.091935 11.581329 9.260928 44 H 5.955721 7.009125 8.973039 8.261379 6.070423 45 H 4.829073 5.474629 7.277595 6.600998 4.538304 46 H 5.804382 6.861020 8.438272 6.353411 4.009259 47 H 5.388511 6.968879 8.867531 7.527523 5.133039 48 H 6.710705 8.105460 9.918225 8.070863 5.680697 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484836 5.966563 4.506734 0.000000 45 H 4.552395 7.169208 6.066717 1.778070 0.000000 46 H 3.522717 6.479648 6.126801 4.755431 4.377637 47 H 4.895992 6.910688 6.020166 4.915372 4.848563 48 H 3.518283 5.183630 4.622051 4.442281 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922516927 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000008 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3448. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1219 611. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000038 -0.000002948 -0.000001266 2 9 -0.000000998 -0.000001295 -0.000000225 3 9 0.000001016 0.000002895 0.000000915 4 8 0.000000402 0.000000943 0.000000230 5 7 -0.000002099 0.000000741 0.000000926 6 7 -0.000002028 0.000001419 0.000001114 7 7 -0.000002904 0.000002029 0.000001661 8 7 0.000000548 -0.000000902 -0.000000493 9 7 0.000001283 0.000001248 0.000000140 10 6 -0.000002601 0.000002330 0.000001731 11 6 -0.000002540 0.000001212 0.000001199 12 6 -0.000001306 -0.000000263 0.000000227 13 6 -0.000000096 -0.000000054 -0.000000010 14 6 0.000000591 -0.000001039 -0.000000600 15 6 0.000001855 -0.000000897 -0.000000897 16 6 0.000000394 -0.000001559 -0.000000713 17 6 0.000000225 -0.000002677 -0.000001171 18 6 0.000000486 -0.000001507 -0.000000760 19 6 0.000001097 0.000000804 -0.000000027 20 6 0.000000621 -0.000000915 -0.000000529 21 6 0.000000230 -0.000001490 -0.000000709 22 6 0.000000471 -0.000000924 -0.000000524 23 6 0.000000949 0.000000205 -0.000000169 24 6 0.000001349 0.000000738 -0.000000007 25 6 0.000001182 0.000000193 -0.000000226 26 6 -0.000000019 0.000000363 0.000000175 27 6 0.000000488 0.000001483 0.000000467 28 6 0.000000534 0.000001849 0.000000605 29 6 0.000000109 0.000001161 0.000000463 30 6 -0.000000463 0.000000099 0.000000168 31 6 -0.000000460 -0.000000289 0.000000020 32 1 -0.000002806 0.000002931 0.000002001 33 1 -0.000002581 0.000000809 0.000001067 34 1 0.000000504 0.000000525 0.000000123 35 1 0.000000125 -0.000001733 -0.000000764 36 1 0.000000032 -0.000003290 -0.000001359 37 1 -0.000000298 -0.000002261 -0.000000868 38 1 0.000000053 -0.000001298 -0.000000564 39 1 0.000001822 0.000001593 0.000000154 40 1 0.000001520 0.000000581 -0.000000200 41 1 0.000000865 0.000002032 0.000000586 42 1 0.000000126 0.000001506 0.000000586 43 1 -0.000000810 -0.000000457 0.000000042 44 1 -0.000001885 -0.000000880 0.000000111 45 1 -0.000001479 -0.000000575 0.000000192 46 1 0.000002248 -0.000000186 -0.000000716 47 1 0.000002268 -0.000001646 -0.000001309 48 1 0.000001944 -0.000000603 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000034 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 98 DE= 1.77D-11 DEPred=-9.55D-12 R=-1.86D+00 Trust test=-1.86D+00 RLast= 3.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00179 0.00242 0.00456 0.00643 Eigenvalues --- 0.00720 0.00887 0.00986 0.01277 0.01537 Eigenvalues --- 0.01652 0.01702 0.01843 0.01979 0.02104 Eigenvalues --- 0.02134 0.02149 0.02153 0.02174 0.02197 Eigenvalues --- 0.02209 0.02210 0.02216 0.02234 0.02247 Eigenvalues --- 0.02257 0.02271 0.02277 0.02340 0.02386 Eigenvalues --- 0.02487 0.02518 0.03266 0.04240 0.04552 Eigenvalues --- 0.04986 0.05100 0.05233 0.05511 0.05567 Eigenvalues --- 0.05657 0.06021 0.06724 0.06885 0.07796 Eigenvalues --- 0.08465 0.08508 0.08726 0.09459 0.12579 Eigenvalues --- 0.14218 0.15208 0.15744 0.15902 0.15953 Eigenvalues --- 0.15975 0.15987 0.15993 0.16002 0.16008 Eigenvalues --- 0.16023 0.16028 0.16202 0.17676 0.18193 Eigenvalues --- 0.18592 0.19768 0.21227 0.21937 0.22042 Eigenvalues --- 0.22440 0.22954 0.22973 0.23466 0.23655 Eigenvalues --- 0.24247 0.24467 0.24702 0.24903 0.24959 Eigenvalues --- 0.25107 0.25327 0.25856 0.26050 0.28163 Eigenvalues --- 0.29293 0.30015 0.30436 0.30543 0.32162 Eigenvalues --- 0.33326 0.33948 0.34505 0.34530 0.34597 Eigenvalues --- 0.34628 0.34695 0.34935 0.35278 0.35463 Eigenvalues --- 0.35491 0.35519 0.35550 0.35586 0.35624 Eigenvalues --- 0.35766 0.35998 0.36184 0.36934 0.37794 Eigenvalues --- 0.38842 0.39380 0.39890 0.42218 0.42507 Eigenvalues --- 0.42724 0.43883 0.45227 0.45738 0.45852 Eigenvalues --- 0.46810 0.46993 0.47290 0.47555 0.47975 Eigenvalues --- 0.48098 0.49634 0.50254 0.51561 0.51976 Eigenvalues --- 0.53398 0.53975 0.54444 0.55956 0.60220 Eigenvalues --- 0.64871 0.68037 1.30170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.74511777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43442798D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 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1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 -0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23711 0.00000 0.00000 0.00000 0.00000 1.23711 D6 -0.88268 -0.00000 0.00000 -0.00000 -0.00000 -0.88268 D7 -2.98088 -0.00000 0.00000 -0.00000 -0.00000 -2.98088 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 -0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 0.00000 0.00000 -3.07922 D13 0.07109 0.00000 0.00000 0.00000 0.00000 0.07109 D14 -1.57195 -0.00000 0.00000 -0.00001 -0.00001 -1.57196 D15 2.57305 0.00000 0.00000 -0.00001 -0.00001 2.57304 D16 0.52041 -0.00000 0.00000 -0.00001 -0.00001 0.52041 D17 1.49294 -0.00000 0.00000 -0.00001 -0.00001 1.49293 D18 -0.64525 -0.00000 0.00000 -0.00001 -0.00001 -0.64526 D19 -2.69788 -0.00000 0.00000 -0.00001 -0.00001 -2.69789 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D30 0.94811 -0.00000 0.00000 -0.00001 -0.00001 0.94811 D31 3.07512 0.00000 0.00000 -0.00001 -0.00001 3.07511 D32 -1.09245 -0.00000 0.00000 -0.00001 -0.00001 -1.09246 D33 3.06873 -0.00000 0.00000 -0.00001 -0.00001 3.06872 D34 -1.08745 -0.00000 0.00000 -0.00001 -0.00001 -1.08746 D35 1.02817 -0.00000 0.00000 -0.00001 -0.00001 1.02816 D36 -1.10931 -0.00000 0.00000 -0.00001 -0.00001 -1.10932 D37 1.01769 0.00000 0.00000 -0.00001 -0.00001 1.01769 D38 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13331 D39 -1.00989 -0.00000 0.00000 -0.00000 -0.00000 -1.00990 D40 1.11317 -0.00000 0.00000 -0.00000 -0.00000 1.11317 D41 -3.10524 0.00000 0.00000 -0.00000 -0.00000 -3.10525 D42 -3.12553 -0.00000 0.00000 -0.00000 -0.00000 -3.12554 D43 -1.00247 -0.00000 0.00000 -0.00000 -0.00000 -1.00248 D44 1.06230 -0.00000 0.00000 -0.00000 -0.00000 1.06230 D45 1.05325 0.00000 0.00000 -0.00000 -0.00000 1.05324 D46 -3.10687 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D47 -1.04210 0.00000 0.00000 -0.00000 -0.00000 -1.04211 D48 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D49 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13083 D50 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 D51 -1.06186 -0.00000 0.00000 -0.00000 -0.00000 -1.06186 D52 -2.12297 0.00000 0.00000 -0.00000 -0.00000 -2.12298 D53 1.05022 0.00000 0.00000 -0.00000 -0.00000 1.05022 D54 1.01286 0.00000 0.00000 -0.00000 -0.00000 1.01285 D55 3.10672 0.00000 0.00000 -0.00000 -0.00000 3.10672 D56 -1.08299 0.00000 0.00000 -0.00000 -0.00000 -1.08299 D57 -1.11987 -0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97400 -0.00000 0.00000 -0.00000 -0.00000 0.97400 D59 3.06747 -0.00000 0.00000 -0.00000 -0.00000 3.06747 D60 3.09461 -0.00000 0.00000 -0.00000 -0.00000 3.09461 D61 -1.09470 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99877 -0.00000 0.00000 -0.00000 -0.00000 0.99877 D63 2.35106 0.00000 0.00000 0.00001 0.00001 2.35107 D64 -0.81290 0.00000 0.00000 0.00001 0.00001 -0.81289 D65 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0.00000 0.00000 0.00792 D84 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11653 0.00000 0.00000 -0.00000 -0.00000 -3.11653 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00628 -0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13148 -0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13786 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.168248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947533 6.664974 2 9 0 -2.011436 10.803163 2.889711 3 9 0 2.350522 9.529331 -0.057319 4 8 0 1.107023 8.410688 4.442315 5 7 0 1.134137 11.170775 5.057473 6 7 0 2.182758 10.901525 5.860796 7 7 0 2.701597 12.555782 4.412616 8 7 0 -0.483075 7.355952 6.490682 9 7 0 3.712700 4.224892 12.039295 10 6 0 3.095459 11.756195 5.439166 11 6 0 1.462068 12.153107 4.199049 12 6 0 -0.086757 10.392975 5.137943 13 6 0 -0.044987 9.172826 4.182739 14 6 0 -1.330251 8.307989 4.366148 15 6 0 -1.303602 7.079407 3.446993 16 6 0 -1.463265 7.860871 5.798778 17 6 0 -2.194697 7.255976 8.035857 18 6 0 -0.876003 7.013151 7.769686 19 6 0 2.938082 4.698199 11.320445 20 6 0 0.107470 6.424421 8.696817 21 6 0 -0.142993 6.371971 10.074298 22 6 0 0.779603 5.803754 10.938389 23 6 0 1.975764 5.285697 10.427637 24 6 0 2.242399 5.340189 9.055298 25 6 0 1.310168 5.907495 8.199262 26 6 0 0.061125 9.664453 2.744142 27 6 0 1.175341 9.353115 1.965871 28 6 0 1.265913 9.842402 0.671860 29 6 0 0.286739 10.640927 0.103433 30 6 0 -0.829755 10.957566 0.870870 31 6 0 -0.920161 10.467490 2.162849 32 1 0 4.075912 11.809001 5.890738 33 1 0 0.774338 12.537252 3.458012 34 1 0 0.973661 7.975168 5.303822 35 1 0 -2.195496 8.928291 4.118795 36 1 0 -2.751210 7.051485 8.938418 37 1 0 -1.057085 6.792519 10.479358 38 1 0 0.584396 5.766282 12.004023 39 1 0 3.171384 4.937429 8.667830 40 1 0 1.505804 5.947190 7.133997 41 1 0 1.965634 8.736291 2.373688 42 1 0 0.400116 11.002527 -0.911413 43 1 0 -1.629013 11.578382 0.483639 44 1 0 -0.935045 11.038176 4.903729 45 1 0 -0.171281 10.052963 6.171622 46 1 0 -0.415685 6.478952 3.655583 47 1 0 -2.191479 6.465243 3.611228 48 1 0 -1.283143 7.386040 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455299 3.837832 5.507724 2.827938 0.000000 6 N 5.987662 5.140844 6.077429 3.061628 1.348120 7 N 7.641812 5.253912 5.409527 4.441324 2.188839 8 N 2.555507 5.214032 7.458496 2.799409 4.384328 9 N 9.343822 12.639393 13.278579 9.056740 10.180379 10 C 7.260443 5.786913 5.977057 4.017463 2.082112 11 C 6.584019 3.949930 5.078407 3.767086 1.345142 12 C 4.072476 2.987840 5.803185 2.416293 1.449838 13 C 4.022178 2.863012 4.882996 1.405475 2.479373 14 C 2.842632 2.978216 5.882757 2.440626 3.840141 15 C 3.723280 3.831181 5.624495 2.928153 5.027475 16 C 1.734116 4.173756 7.184887 2.957815 4.272177 17 C 1.716956 6.252914 9.556498 5.014804 5.939492 18 C 2.539531 6.282320 8.831966 4.117875 5.355614 19 C 8.188708 11.525866 12.374918 8.027704 9.185493 20 C 3.984514 7.575330 9.555451 4.800537 6.068504 21 C 4.696659 8.645509 10.901202 6.118672 7.058903 22 C 6.071681 9.877510 11.715516 7.007303 7.969679 23 C 6.755360 10.156797 11.317384 6.807670 8.011314 24 C 6.293535 9.271119 10.029974 5.656558 7.155877 25 C 4.977568 7.949335 9.075856 4.519059 6.132205 26 C 5.240836 2.369252 3.620467 2.355763 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586584 28 C 7.575755 4.072216 1.343909 4.036258 4.584270 29 C 7.801879 3.615422 2.349614 4.946991 5.053843 30 C 6.868980 2.344340 3.607707 4.795093 4.629252 31 C 5.549117 1.353472 4.062838 3.679113 3.618507 32 H 8.065813 6.861026 6.599489 4.739279 3.123412 33 H 6.731878 3.330250 4.887688 4.255357 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209103 35 H 2.834440 2.249371 6.202214 3.358453 4.122658 36 H 2.452820 7.156060 10.634410 6.078514 6.864853 37 H 4.417724 8.637059 11.407169 6.614207 7.305301 38 H 6.771091 10.732156 12.757575 8.027792 8.818465 39 H 7.120634 9.729085 9.893816 5.846374 7.485963 40 H 4.918537 7.346115 8.078386 3.670559 5.633465 41 H 6.582491 4.511688 2.585894 2.263282 3.717633 42 H 8.834337 4.505982 2.589182 5.989970 6.016202 43 H 7.291887 2.556638 4.508652 5.761188 5.359207 44 H 4.094735 2.295673 6.138694 3.359560 2.079119 45 H 3.531317 3.836653 6.740429 2.705852 2.048157 46 H 4.207402 4.672449 5.544579 2.582477 5.136190 47 H 3.481073 4.401198 6.593682 3.918619 5.940823 48 H 4.619246 3.528188 4.881581 3.307365 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480459 6.441951 0.000000 9 N 9.224533 11.339854 7.628576 0.000000 10 C 1.319566 1.359512 5.768338 10.033106 0.000000 11 C 2.201648 1.320678 5.661083 11.375034 2.088874 12 C 2.435536 3.602604 3.348205 10.005487 3.474997 13 C 3.281329 4.363595 2.969773 10.016373 4.256149 14 C 4.615369 5.856766 2.477443 10.048892 5.712128 15 C 5.708741 6.853081 3.164456 10.350806 6.722561 16 C 4.747937 6.427263 1.301709 8.885663 6.007065 17 C 6.097789 8.074003 2.308075 7.753214 7.414885 18 C 5.302766 7.402020 1.381215 6.860040 6.610620 19 C 8.298165 10.464972 6.488034 1.157928 9.188554 20 C 5.691599 7.916910 2.466481 5.385886 6.925906 21 C 6.609053 8.853579 3.731779 4.830894 7.807809 22 C 7.330625 9.584866 4.877066 3.508256 8.428297 23 C 7.241299 9.463692 5.082466 2.596092 8.246569 24 C 6.413802 8.592447 4.250737 3.508548 7.414125 25 C 5.583025 7.776534 2.869319 4.832098 6.709149 26 C 3.968023 4.256252 4.434173 11.372014 4.565712 27 C 4.310789 4.309651 5.216600 11.584935 4.639550 28 C 5.374700 4.839098 6.565066 12.913627 5.453168 29 C 6.067126 5.297855 7.223615 13.977393 6.132110 30 C 5.829042 5.250591 6.683869 13.809291 6.075726 31 C 4.846782 4.747583 5.348163 12.568914 5.340432 32 H 2.099629 2.152039 6.401089 9.770127 1.080738 33 H 3.229956 2.150800 6.133844 12.303159 3.150020 34 H 3.214919 4.976147 1.978420 8.181290 4.337800 35 H 5.108554 6.101356 3.321217 10.943631 6.142851 36 H 6.974138 8.972919 3.350902 7.706309 8.280253 37 H 6.979372 9.173236 4.068966 5.637106 8.202758 38 H 8.164847 10.402371 5.836392 3.487609 9.234817 39 H 6.665378 8.738813 4.893291 3.488196 7.544906 40 H 5.159917 7.246332 2.520735 5.647889 6.256516 41 H 4.110389 4.391740 4.985093 10.808742 4.448986 42 H 7.003629 6.004556 8.298707 14.987674 6.939938 43 H 6.625824 5.928435 7.431464 14.701731 6.849051 44 H 3.264253 3.971081 4.035030 10.905901 4.128826 45 H 2.521541 4.196621 2.733657 9.136811 3.756205 46 H 5.583370 6.871565 2.968410 9.613063 6.584724 47 H 6.623828 7.853603 3.464573 10.531421 7.699821 48 H 6.029625 6.830795 4.169454 11.308849 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827259 3.914045 2.551046 1.534591 0.000000 16 C 5.435071 2.956861 2.518793 1.506664 2.483359 17 C 7.216296 4.762570 4.810622 3.914175 4.677917 18 C 6.680956 4.355707 4.268603 3.669743 4.344296 19 C 10.414824 8.933278 8.936881 8.922528 9.254906 20 C 7.408286 5.334110 5.287142 4.936554 5.475472 21 C 8.397399 6.367043 6.524175 6.143348 6.765253 22 C 9.284329 7.446926 7.594037 7.342822 7.879597 23 C 9.285501 7.636697 7.628365 7.536951 7.918398 24 C 8.402852 6.804504 6.607804 6.599984 6.859452 25 C 7.418386 5.607370 5.350821 5.237074 5.548804 26 C 3.205120 2.506571 1.523981 2.531171 3.006483 27 C 3.592944 3.568787 2.536968 3.623756 3.675408 28 C 4.221243 4.698803 3.806976 4.768885 4.683792 29 C 4.521300 5.054431 4.348115 5.121327 5.137411 30 C 4.214089 4.367920 3.843129 4.414491 4.679857 31 C 3.558430 3.090517 2.553828 3.112257 3.643509 32 H 3.132476 4.460902 5.181553 6.618766 7.568363 33 H 1.081515 2.856847 3.537779 4.810475 5.840036 34 H 4.349051 2.645334 1.931024 2.509584 3.071828 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138789 5.719132 5.868578 4.950109 5.679093 37 H 8.632748 6.514256 6.807174 6.304174 7.042531 38 H 10.123214 8.306611 8.554130 8.274254 8.860677 39 H 8.657816 7.269013 6.956987 7.080244 7.202132 40 H 6.865074 5.126937 4.638923 4.612762 4.771654 41 H 3.906425 3.820735 2.739676 3.875074 3.819050 42 H 5.344941 6.099451 5.431050 6.173116 6.106490 43 H 4.867171 5.044432 4.688196 5.085136 5.397049 44 H 2.736019 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765480 4.189008 46 H 6.001446 4.198233 2.769886 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788085 4.239786 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758793 10.319571 6.777485 27 C 4.886738 7.252577 6.585416 10.596394 7.417765 28 C 6.136789 8.537791 7.935465 11.943674 8.799121 29 C 6.574814 8.974339 8.560616 12.967922 9.573782 30 C 5.854497 8.179357 7.946962 12.750290 9.092483 31 C 4.506596 6.813992 6.585668 11.490532 7.752107 32 H 6.802843 8.040653 7.145074 9.018862 7.253710 33 H 5.688110 7.593662 7.199294 11.311516 8.078149 34 H 2.489308 4.244967 3.229121 7.127218 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734895 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685774 4.597581 2.150696 41 H 4.924931 7.180518 6.337263 9.863889 6.984230 42 H 7.639951 10.041083 9.638728 13.993004 10.647196 43 H 6.488302 8.720045 8.631039 13.624670 9.850634 44 H 3.342962 5.069713 4.941459 9.816857 6.063093 45 H 2.571673 3.923356 3.505838 8.053075 4.429518 46 H 2.756884 4.791185 4.174099 8.553885 5.068600 47 H 2.695079 4.494732 4.395845 9.426923 5.581224 48 H 3.437677 5.711745 5.399167 10.229302 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086633 9.048505 7.955370 6.740413 27 C 8.739097 9.657156 9.422635 8.215970 7.123597 28 C 10.121005 11.043043 10.790859 9.565850 8.493953 29 C 10.854805 11.875918 11.752467 10.585760 9.433728 30 C 10.305456 11.423956 11.461799 10.391242 9.153568 31 C 8.942499 10.082149 10.175661 9.154062 7.887090 32 H 8.053733 8.509255 8.218733 7.431133 6.914217 33 H 9.089963 10.064594 10.129371 9.234854 8.168245 34 H 5.155056 6.041610 5.872899 4.756720 3.573805 35 H 6.798202 8.069746 8.394605 7.545757 6.169691 36 H 2.924852 4.245393 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326806 9.130199 8.762008 7.500267 6.509149 42 H 11.934105 12.945619 12.796049 11.609970 10.478165 43 H 11.013433 12.183988 12.307534 11.286107 10.016415 44 H 7.009679 8.170454 8.489841 7.732964 6.498108 45 H 5.364829 6.456162 6.741684 6.029235 4.846743 46 H 6.425395 7.411064 7.280357 6.125285 4.893889 47 H 6.780580 7.934242 8.075932 7.110761 5.798506 48 H 7.825678 8.926522 8.915931 7.805360 6.523533 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533414 5.463448 6.245022 7.015350 7.070332 33 H 3.044873 3.539211 3.907237 3.884199 3.429552 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022201 4.969740 5.021727 4.065984 36 H 7.287378 8.326567 9.605336 10.008505 9.167049 37 H 8.326582 9.166234 10.530201 11.147911 10.474844 38 H 10.060564 10.676098 12.062220 12.863701 12.365126 39 H 8.191980 8.270352 9.572101 10.686438 10.632203 40 H 5.930934 6.198311 7.549135 8.540850 8.353770 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969245 4.035038 45 H 3.457249 4.471187 5.688343 6.113787 5.417552 46 H 3.347460 3.694226 4.800331 5.516630 5.289997 47 H 4.007618 4.731013 5.656735 5.990202 5.435515 48 H 2.667858 3.178203 3.938756 4.281077 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376327 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966559 4.925378 0.000000 35 H 2.796665 7.125225 4.720291 3.515151 0.000000 36 H 7.805777 8.861823 8.518097 5.285655 5.201921 37 H 9.093321 8.518696 9.255019 5.684080 6.805459 38 H 11.009711 9.277790 10.904880 7.065649 8.938843 39 H 9.467686 7.466519 9.520784 5.037300 8.088516 40 H 7.143580 6.520120 7.581347 2.783058 5.628324 41 H 3.371842 5.124887 4.128226 3.185749 4.516333 42 H 3.388286 7.773747 4.646213 6.937074 6.028486 43 H 2.134549 7.863592 3.942387 6.556770 4.534120 44 H 2.799701 5.165080 2.694312 3.631151 2.580014 45 H 4.099135 4.604477 3.798626 2.526104 3.094581 46 H 4.288495 7.319821 6.177231 2.624049 3.062932 47 H 4.442075 8.545882 6.759351 3.893952 2.514805 48 H 3.111715 7.776602 5.647131 3.725489 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302289 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866621 10.172124 7.449926 5.536340 42 H 11.070716 12.230996 13.937744 11.671642 9.565960 43 H 9.655848 11.097116 13.091941 11.581323 9.260921 44 H 5.955743 7.009147 8.973057 8.261376 6.070418 45 H 4.829086 5.474645 7.277609 6.600996 4.538299 46 H 5.804379 6.861022 8.438276 6.353422 4.009271 47 H 5.388500 6.968872 8.867527 7.527532 5.133049 48 H 6.710699 8.105459 9.918228 8.070873 5.680706 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966557 4.506729 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522714 6.479638 6.126792 4.755431 4.377641 47 H 4.895993 6.910686 6.020164 4.915374 4.848562 48 H 3.518289 5.183626 4.622042 4.442278 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922529899 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000001 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2042 1040. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2429 2174. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000171 -0.000002943 -0.000001239 2 9 -0.000001006 -0.000001313 -0.000000244 3 9 0.000000940 0.000002911 0.000000973 4 8 0.000000440 0.000000914 0.000000218 5 7 -0.000002131 0.000000717 0.000000809 6 7 -0.000001925 0.000001310 0.000001300 7 7 -0.000003114 0.000002132 0.000001721 8 7 0.000000688 -0.000000963 -0.000000609 9 7 0.000001311 0.000001237 0.000000184 10 6 -0.000002628 0.000002256 0.000001534 11 6 -0.000002333 0.000001426 0.000001206 12 6 -0.000001336 -0.000000275 0.000000201 13 6 -0.000000092 -0.000000139 0.000000187 14 6 0.000000562 -0.000001125 -0.000000563 15 6 0.000001808 -0.000000913 -0.000000906 16 6 0.000000202 -0.000001441 -0.000000798 17 6 0.000000166 -0.000002566 -0.000001125 18 6 0.000000383 -0.000001544 -0.000000679 19 6 0.000001062 0.000000817 -0.000000087 20 6 0.000000583 -0.000000907 -0.000000529 21 6 0.000000197 -0.000001437 -0.000000624 22 6 0.000000399 -0.000000877 -0.000000485 23 6 0.000001000 0.000000178 -0.000000116 24 6 0.000001336 0.000000736 -0.000000119 25 6 0.000001312 0.000000110 -0.000000263 26 6 -0.000000023 0.000000363 0.000000182 27 6 0.000000561 0.000001442 0.000000431 28 6 0.000000620 0.000001857 0.000000459 29 6 0.000000034 0.000001181 0.000000546 30 6 -0.000000387 0.000000089 0.000000128 31 6 -0.000000572 -0.000000205 -0.000000095 32 1 -0.000002813 0.000002903 0.000002005 33 1 -0.000002580 0.000000835 0.000001126 34 1 0.000000477 0.000000568 0.000000077 35 1 0.000000137 -0.000001753 -0.000000763 36 1 0.000000055 -0.000003300 -0.000001365 37 1 -0.000000267 -0.000002254 -0.000000866 38 1 0.000000051 -0.000001272 -0.000000548 39 1 0.000001825 0.000001562 0.000000140 40 1 0.000001508 0.000000561 -0.000000207 41 1 0.000000863 0.000002011 0.000000630 42 1 0.000000141 0.000001500 0.000000599 43 1 -0.000000806 -0.000000466 0.000000065 44 1 -0.000001869 -0.000000899 0.000000174 45 1 -0.000001481 -0.000000600 0.000000184 46 1 0.000002270 -0.000000201 -0.000000713 47 1 0.000002304 -0.000001616 -0.000001320 48 1 0.000001959 -0.000000607 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000059 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 99 DE= -3.46D-11 DEPred=-4.17D-12 R= 8.29D+00 Trust test= 8.29D+00 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00139 0.00186 0.00230 0.00384 0.00472 Eigenvalues --- 0.00726 0.00839 0.00933 0.01293 0.01504 Eigenvalues --- 0.01648 0.01718 0.01850 0.01977 0.02105 Eigenvalues --- 0.02135 0.02147 0.02152 0.02173 0.02197 Eigenvalues --- 0.02209 0.02210 0.02216 0.02234 0.02246 Eigenvalues --- 0.02256 0.02271 0.02276 0.02337 0.02388 Eigenvalues --- 0.02477 0.02500 0.03270 0.04225 0.04553 Eigenvalues --- 0.04958 0.05114 0.05169 0.05482 0.05566 Eigenvalues --- 0.05658 0.05991 0.06748 0.06889 0.07799 Eigenvalues --- 0.08330 0.08533 0.08714 0.09388 0.12515 Eigenvalues --- 0.14076 0.15191 0.15706 0.15905 0.15954 Eigenvalues --- 0.15973 0.15987 0.15993 0.16002 0.16008 Eigenvalues --- 0.16020 0.16026 0.16203 0.17673 0.18161 Eigenvalues --- 0.18378 0.19698 0.21207 0.21867 0.22040 Eigenvalues --- 0.22291 0.22941 0.22969 0.23504 0.23632 Eigenvalues --- 0.24222 0.24489 0.24703 0.24914 0.24941 Eigenvalues --- 0.25094 0.25381 0.25847 0.26029 0.28078 Eigenvalues --- 0.29299 0.29887 0.30416 0.30476 0.32103 Eigenvalues --- 0.33325 0.33874 0.34519 0.34555 0.34620 Eigenvalues --- 0.34680 0.34712 0.34951 0.35283 0.35468 Eigenvalues --- 0.35491 0.35523 0.35548 0.35586 0.35614 Eigenvalues --- 0.35766 0.35997 0.36172 0.36968 0.37816 Eigenvalues --- 0.38683 0.39296 0.39906 0.42258 0.42506 Eigenvalues --- 0.42713 0.43871 0.45225 0.45697 0.45850 Eigenvalues --- 0.46796 0.46996 0.47242 0.47513 0.47914 Eigenvalues --- 0.48107 0.49475 0.50211 0.51146 0.51679 Eigenvalues --- 0.53388 0.53950 0.54535 0.55985 0.60221 Eigenvalues --- 0.64925 0.68332 1.30081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.17339338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39343929D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00001 0.00001 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85971 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92537 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00001 0.00001 2.13707 A41 2.15802 -0.00000 0.00000 -0.00001 -0.00001 2.15801 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 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2.12323 -0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00002 0.00002 3.12097 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 0.00000 0.00000 1.23711 D6 -0.88268 0.00000 0.00000 0.00000 0.00000 -0.88268 D7 -2.98088 0.00000 0.00000 0.00000 0.00000 -2.98087 D8 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00620 D9 3.08473 -0.00000 0.00000 -0.00001 -0.00001 3.08472 D10 -0.00745 0.00000 0.00000 0.00001 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D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00001 -0.00001 3.10939 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13056 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13909 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-4.467036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947556 6.664969 2 9 0 -2.011421 10.803166 2.889737 3 9 0 2.350533 9.529360 -0.057311 4 8 0 1.107025 8.410653 4.442305 5 7 0 1.134131 11.170754 5.057483 6 7 0 2.182797 10.901469 5.860736 7 7 0 2.701542 12.555818 4.412628 8 7 0 -0.483093 7.355903 6.490658 9 7 0 3.712719 4.224972 12.039311 10 6 0 3.095467 11.756172 5.439108 11 6 0 1.462006 12.153145 4.199103 12 6 0 -0.086748 10.392933 5.137961 13 6 0 -0.044981 9.172797 4.182739 14 6 0 -1.330250 8.307961 4.366131 15 6 0 -1.303594 7.079384 3.446969 16 6 0 -1.463276 7.860843 5.798759 17 6 0 -2.194700 7.255996 8.035853 18 6 0 -0.876016 7.013132 7.769671 19 6 0 2.938091 4.698255 11.320455 20 6 0 0.107456 6.424407 8.696807 21 6 0 -0.142986 6.372011 10.074293 22 6 0 0.779617 5.803816 10.938391 23 6 0 1.975763 5.285723 10.427640 24 6 0 2.242374 5.340156 9.055293 25 6 0 1.310137 5.907441 8.199251 26 6 0 0.061133 9.664445 2.744149 27 6 0 1.175349 9.353114 1.965874 28 6 0 1.265926 9.842424 0.671872 29 6 0 0.286758 10.640965 0.103459 30 6 0 -0.829736 10.957597 0.870898 31 6 0 -0.920148 10.467497 2.162868 32 1 0 4.075943 11.808959 5.890632 33 1 0 0.774230 12.537332 3.458131 34 1 0 0.973660 7.975120 5.303805 35 1 0 -2.195489 8.928267 4.118770 36 1 0 -2.751208 7.051531 8.938423 37 1 0 -1.057064 6.792591 10.479352 38 1 0 0.584428 5.766390 12.004030 39 1 0 3.171347 4.937368 8.667827 40 1 0 1.505755 5.947093 7.133981 41 1 0 1.965637 8.736279 2.373684 42 1 0 0.400142 11.002585 -0.911379 43 1 0 -1.628988 11.578427 0.483679 44 1 0 -0.935049 11.038127 4.903773 45 1 0 -0.171251 10.052900 6.171635 46 1 0 -0.415688 6.478918 3.655575 47 1 0 -2.191481 6.465229 3.611182 48 1 0 -1.283108 7.386024 2.398799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828300 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660493 4.226026 4.800454 0.000000 5 N 5.455263 3.837804 5.507715 2.827956 0.000000 6 N 5.987663 5.140813 6.077343 3.061599 1.348121 7 N 7.641773 5.253856 5.409529 4.441369 2.188839 8 N 2.555507 5.214024 7.458502 2.799415 4.384346 9 N 9.343824 12.639348 13.278567 9.056713 10.180320 10 C 7.260434 5.786866 5.976976 4.017464 2.082112 11 C 6.583964 3.949883 5.078463 3.767148 1.345143 12 C 4.072434 2.987837 5.803185 2.416291 1.449837 13 C 4.022163 2.863013 4.882996 1.405474 2.479378 14 C 2.842636 2.978218 5.882756 2.440627 3.840146 15 C 3.723309 3.831199 5.624500 2.928149 5.027481 16 C 1.734115 4.173745 7.184891 2.957822 4.272181 17 C 1.716956 6.252881 9.556497 5.014799 5.939456 18 C 2.539531 6.282298 8.831968 4.117873 5.355602 19 C 8.188709 11.525824 12.374909 8.027680 9.185442 20 C 3.984514 7.575305 9.555454 4.800531 6.068489 21 C 4.696656 8.645463 10.901187 6.118650 7.058849 22 C 6.071680 9.877461 11.715499 7.007277 7.969616 23 C 6.755361 10.156761 11.317380 6.807652 8.011275 24 C 6.293537 9.271103 10.029989 5.656556 7.155877 25 C 4.977570 7.949328 9.075876 4.519067 6.132222 26 C 5.240822 2.369253 3.620467 2.355763 2.961723 27 C 6.417430 3.621004 2.346359 2.650587 3.586580 28 C 7.575748 4.072217 1.343908 4.036259 4.584257 29 C 7.801865 3.615422 2.349613 4.946991 5.053817 30 C 6.868961 2.344341 3.607707 4.795093 4.629222 31 C 5.549095 1.353472 4.062838 3.679113 3.618483 32 H 8.065819 6.860976 6.599367 4.739262 3.123412 33 H 6.731798 3.330203 4.887838 4.255447 2.134242 34 H 4.165477 4.768257 5.749174 0.974504 3.209128 35 H 2.834443 2.249367 6.202200 3.358452 4.122657 36 H 2.452821 7.156023 10.634408 6.078508 6.864805 37 H 4.417719 8.637000 11.407142 6.614177 7.305225 38 H 6.771089 10.732096 12.757547 8.027759 8.818381 39 H 7.120637 9.729080 9.893844 5.846381 7.485983 40 H 4.918539 7.346127 8.078426 3.670591 5.633524 41 H 6.582488 4.511688 2.585896 2.263281 3.717640 42 H 8.834325 4.505983 2.589180 5.989969 6.016173 43 H 7.291864 2.556638 4.508652 5.761188 5.359170 44 H 4.094657 2.295676 6.138712 3.359559 2.079116 45 H 3.531286 3.836663 6.740420 2.705836 2.048159 46 H 4.207421 4.672472 5.544610 2.582480 5.136206 47 H 3.481124 4.401205 6.593681 3.918621 5.940829 48 H 4.619277 3.528218 4.881569 3.307343 5.218795 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480491 6.441989 0.000000 9 N 9.224481 11.339831 7.628572 0.000000 10 C 1.319566 1.359512 5.768380 10.033078 0.000000 11 C 2.201649 1.320676 5.661110 11.374994 2.088874 12 C 2.435538 3.602602 3.348197 10.005414 3.474997 13 C 3.281307 4.363607 2.969771 10.016337 4.256137 14 C 4.615368 5.856773 2.477439 10.048882 5.712128 15 C 5.708723 6.853097 3.164447 10.350816 6.722551 16 C 4.747957 6.427275 1.301709 8.885660 6.007086 17 C 6.097793 8.073974 2.308075 7.753217 7.414886 18 C 5.302785 7.402028 1.381214 6.860040 6.610645 19 C 8.298124 10.464958 6.488030 1.157928 9.188537 20 C 5.691610 7.916923 2.466481 5.385885 6.925932 21 C 6.609032 8.853545 3.731776 4.830893 7.807798 22 C 7.330590 9.584827 4.877062 3.508256 8.428275 23 C 7.241275 9.463689 5.082464 2.596092 8.246569 24 C 6.413809 8.592494 4.250737 3.508548 7.414164 25 C 5.583054 7.776595 2.869321 4.832097 6.709206 26 C 3.967972 4.256244 4.434172 11.371982 4.565666 27 C 4.310719 4.309661 5.216603 11.584913 4.639493 28 C 5.374620 4.839086 6.565069 12.913606 5.453090 29 C 6.067047 5.297809 7.223615 13.977365 6.132021 30 C 5.828978 5.250531 6.683866 13.809257 6.075646 31 C 4.846733 4.747540 5.348159 12.568878 5.340373 32 H 2.099628 2.152040 6.401136 9.770110 1.080738 33 H 3.229956 2.150799 6.133864 12.303117 3.150019 34 H 3.214918 4.976200 1.978428 8.181265 4.337825 35 H 5.108557 6.101343 3.321217 10.943622 6.142846 36 H 6.974136 8.972874 3.350902 7.706315 8.280245 37 H 6.979340 9.173170 4.068961 5.637106 8.202726 38 H 8.164794 10.402302 5.836387 3.487609 9.234771 39 H 6.665395 8.738891 4.893292 3.488194 7.544964 40 H 5.159979 7.246442 2.520739 5.647889 6.256611 41 H 4.110320 4.391779 4.985097 10.808724 4.448943 42 H 7.003544 6.004500 8.298708 14.987647 6.939838 43 H 6.625762 5.928357 7.431459 14.701692 6.848967 44 H 3.264263 3.971071 4.035002 10.905811 4.128829 45 H 2.521561 4.196623 2.733645 9.136716 3.756219 46 H 5.583351 6.871606 2.968391 9.613066 6.584726 47 H 6.623822 7.853615 3.464575 10.531462 7.699819 48 H 6.029582 6.830791 4.169442 11.308846 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525558 0.000000 13 C 3.339723 1.550137 0.000000 14 C 4.755000 2.547376 1.559964 0.000000 15 C 5.827289 3.914048 2.551047 1.534592 0.000000 16 C 5.435075 2.956850 2.518791 1.506664 2.483363 17 C 7.216247 4.762521 4.810604 3.914175 4.677940 18 C 6.680946 4.355673 4.268589 3.669740 4.344302 19 C 10.414791 8.933210 8.936848 8.922519 9.254915 20 C 7.408279 5.334069 5.287126 4.936551 5.475477 21 C 8.397343 6.366972 6.524141 6.143339 6.765264 22 C 9.284268 7.446849 7.594000 7.342812 7.879609 23 C 9.285478 7.636638 7.628338 7.536944 7.918406 24 C 8.402879 6.804473 6.607793 6.599981 6.859453 25 C 7.418427 5.607353 5.350819 5.237074 5.548803 26 C 3.205146 2.506572 1.523982 2.531170 3.006489 27 C 3.593001 3.568788 2.536968 3.623755 3.675411 28 C 4.221284 4.698803 3.806976 4.768884 4.683801 29 C 4.521305 5.054428 4.348114 5.121327 5.137425 30 C 4.214067 4.367918 3.843129 4.414491 4.679874 31 C 3.558415 3.090517 2.553829 3.112257 3.643523 32 H 3.132475 4.460902 5.181531 6.618762 7.568341 33 H 1.081515 2.856845 3.537832 4.810496 5.840092 34 H 4.349108 2.645333 1.931023 2.509584 3.071818 35 H 4.876840 2.762388 2.165311 1.092980 2.159899 36 H 8.138722 5.719075 5.868557 4.950111 5.679122 37 H 8.632658 6.514171 6.807131 6.304161 7.042544 38 H 10.123125 8.306519 8.554084 8.274241 8.860692 39 H 8.657874 7.268997 6.956985 7.080244 7.202130 40 H 6.865167 5.126953 4.638942 4.612767 4.771643 41 H 3.906504 3.820735 2.739674 3.875071 3.819046 42 H 5.344939 6.099448 5.431049 6.173116 6.106507 43 H 4.867127 5.044427 4.688196 5.085138 5.397070 44 H 2.736001 1.091208 2.188964 2.810524 4.234353 45 H 3.312015 1.091441 2.178585 2.765490 4.189010 46 H 6.001501 4.198236 2.769894 2.164882 1.091994 47 H 6.785721 4.710394 3.502152 2.169639 1.092015 48 H 5.788108 4.239786 2.812109 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737126 6.608797 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227957 0.000000 21 C 4.715927 3.024268 2.501930 3.721212 1.401047 22 C 5.973085 4.402285 3.774169 2.455046 2.421081 23 C 6.315438 5.195708 4.263963 1.438164 2.789794 24 C 5.539921 4.939365 3.765107 2.454999 2.421154 25 C 4.155714 3.758880 2.487238 3.722134 1.400448 26 C 3.861017 6.236309 5.758783 10.319543 6.777473 27 C 4.886740 7.252571 6.585413 10.596375 7.417761 28 C 6.136790 8.537785 7.935462 11.943657 8.799118 29 C 6.574812 8.974326 8.560609 12.967898 9.573774 30 C 5.854492 8.179337 7.946950 12.750260 9.092469 31 C 4.506589 6.813969 6.585653 11.490499 7.752090 32 H 6.802868 8.040673 7.145113 9.018858 7.253752 33 H 5.688104 7.593589 7.199269 11.311479 8.078129 34 H 2.489316 4.244965 3.229120 7.127196 3.829815 35 H 2.120824 4.259111 4.328721 9.803617 5.703621 36 H 3.488731 1.079879 2.209933 6.601523 2.936601 37 H 4.818103 2.734894 2.724663 4.588568 2.160818 38 H 6.861866 5.068422 4.649415 2.673558 3.405614 39 H 6.185304 5.879616 4.636446 2.673578 3.405811 40 H 3.776295 4.027402 2.685772 4.597581 2.150696 41 H 4.924934 7.180516 6.337263 9.863874 6.984230 42 H 7.639950 10.041071 9.638721 13.992982 10.647189 43 H 6.488295 8.720022 8.631023 13.624636 9.850616 44 H 3.342927 5.069631 4.941400 9.816771 6.063030 45 H 2.571669 3.923306 3.505796 8.052986 4.429462 46 H 2.756882 4.791198 4.174095 8.553887 5.068597 47 H 2.695091 4.494780 4.395871 9.426962 5.581251 48 H 3.437680 5.711768 5.399170 10.229300 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400018 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038209 9.086599 9.048483 7.955365 6.740418 27 C 8.739075 9.657131 9.422622 8.215975 7.123610 28 C 10.120984 11.043019 10.790848 9.565857 8.493967 29 C 10.854776 11.875886 11.752449 10.585762 9.433737 30 C 10.305420 11.423917 11.461775 10.391238 9.153572 31 C 8.942462 10.082109 10.175634 9.154054 7.887090 32 H 8.053743 8.509253 8.218747 7.431183 6.914284 33 H 9.089888 10.064520 10.129342 9.234880 8.168284 34 H 5.155037 6.041587 5.872883 4.756715 3.573810 35 H 6.798195 8.069738 8.394599 7.545756 6.169694 36 H 2.924854 4.245396 5.261188 5.279993 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156816 3.409620 3.875937 39 H 3.875713 3.409775 2.155856 1.084140 2.150514 40 H 3.397695 3.875737 3.392124 2.145325 1.083807 41 H 8.326790 9.130180 8.762000 7.500276 6.509165 42 H 11.934077 12.945588 12.796032 11.609974 10.478175 43 H 11.013394 12.183945 12.307506 11.286100 10.016416 44 H 7.009584 8.170355 8.489763 7.732917 6.498074 45 H 5.364744 6.456069 6.741604 6.029182 4.846707 46 H 6.425398 7.411068 7.280358 6.125278 4.893879 47 H 6.780622 7.934286 8.075968 7.110782 5.798520 48 H 7.825682 8.926525 8.915929 7.805352 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824489 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533353 5.463364 6.244911 7.015234 7.070235 33 H 3.044955 3.539345 3.907369 3.884283 3.429583 34 H 3.199744 3.616812 5.002704 5.884060 5.638977 35 H 2.742971 4.022189 4.969728 5.021714 4.065973 36 H 7.287360 8.326558 9.605328 10.008490 9.167026 37 H 8.326541 9.166201 10.530168 11.147870 10.474795 38 H 10.060520 10.676064 12.062184 12.863657 12.365076 39 H 8.191987 8.270368 9.572121 10.686453 10.632211 40 H 5.930959 6.198345 7.549171 8.540880 8.353794 41 H 2.150785 1.082290 2.146932 3.405934 3.873852 42 H 3.907484 3.405920 2.145283 1.083292 2.165903 43 H 3.410214 3.874691 3.380777 2.166445 1.083593 44 H 2.746517 3.990526 4.917620 4.969262 4.035053 45 H 3.457248 4.471181 5.688337 6.113784 5.417554 46 H 3.347483 3.694251 4.800363 5.516665 5.290031 47 H 4.007618 4.731011 5.656735 5.990205 5.435520 48 H 2.667856 3.178188 3.938751 4.281087 3.911031 31 32 33 34 35 31 C 0.000000 32 H 6.376258 0.000000 33 H 2.972009 4.165200 0.000000 34 H 4.434403 4.966573 4.925450 0.000000 35 H 2.796655 7.125219 4.720278 3.515153 0.000000 36 H 7.805751 8.861836 8.518000 5.285651 5.201924 37 H 9.093271 8.518689 9.254903 5.684057 6.805448 38 H 11.009660 9.277766 10.904772 7.065621 8.938832 39 H 9.467690 7.466584 9.520848 5.037302 8.088518 40 H 7.143600 6.520220 7.581441 2.783086 5.628331 41 H 3.371842 5.124810 4.128375 3.185748 4.516322 42 H 3.388286 7.773616 4.646289 6.937073 6.028474 43 H 2.134548 7.863493 3.942375 6.556768 4.534111 44 H 2.799714 5.165086 2.694278 3.631144 2.580009 45 H 4.099140 4.604494 3.798610 2.526088 3.094607 46 H 4.288522 7.319807 6.177319 2.624037 3.062932 47 H 4.442078 8.545874 6.759386 3.893952 2.514800 48 H 3.111733 7.776547 5.647194 3.725466 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709140 2.464189 0.000000 39 H 6.294408 4.960134 4.302287 0.000000 40 H 4.753686 4.298187 4.959724 2.479198 0.000000 41 H 8.257288 8.866594 10.172096 7.449946 5.536378 42 H 11.070702 12.230955 13.937700 11.671659 9.565992 43 H 9.655820 11.097063 13.091885 11.581328 9.260943 44 H 5.955651 7.009033 8.972940 8.261347 6.070419 45 H 4.829028 5.474551 7.277503 6.600955 4.538294 46 H 5.804397 6.861027 8.438283 6.353414 4.009251 47 H 5.388557 6.968919 8.867578 7.527546 5.133044 48 H 6.710729 8.105467 9.918234 8.070861 5.680689 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956941 2.528864 0.000000 44 H 4.484845 5.966573 4.506740 0.000000 45 H 4.552386 7.169204 6.066719 1.778070 0.000000 46 H 3.522731 6.479677 6.126827 4.755431 4.377632 47 H 4.895989 6.910692 6.020172 4.915365 4.848571 48 H 3.518262 5.183640 4.622073 4.442285 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722496 0.0650744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8943415427 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000043 -0.000001 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1152. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2726 2710. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1362 256. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000222 -0.000002981 -0.000001077 2 9 -0.000000817 -0.000001421 -0.000000498 3 9 0.000001674 0.000002717 0.000000458 4 8 0.000000619 0.000000135 0.000000326 5 7 -0.000000966 0.000001140 0.000000918 6 7 -0.000002562 0.000001347 0.000000572 7 7 -0.000002114 0.000002728 0.000001816 8 7 0.000000503 -0.000000414 -0.000000639 9 7 0.000001262 0.000001178 0.000000138 10 6 -0.000002781 0.000002081 0.000002074 11 6 -0.000003372 0.000000143 0.000001117 12 6 -0.000002398 -0.000000483 0.000000910 13 6 -0.000000292 0.000000694 -0.000000682 14 6 0.000000207 -0.000001180 -0.000000709 15 6 0.000001969 -0.000000445 -0.000000571 16 6 0.000001601 -0.000001879 -0.000000792 17 6 -0.000000084 -0.000002793 -0.000001242 18 6 0.000000356 -0.000001404 -0.000000483 19 6 0.000001213 0.000000706 0.000000148 20 6 0.000000913 -0.000000997 -0.000000916 21 6 0.000000080 -0.000001229 -0.000000335 22 6 0.000000123 -0.000000918 -0.000000238 23 6 0.000001041 0.000000208 -0.000000607 24 6 0.000001752 0.000000549 0.000000234 25 6 0.000000820 0.000000345 -0.000000516 26 6 -0.000000122 0.000000757 0.000000207 27 6 0.000000490 0.000001599 0.000000514 28 6 -0.000000146 0.000001886 0.000001503 29 6 0.000000167 0.000001226 0.000000040 30 6 -0.000000528 0.000000137 0.000000308 31 6 -0.000000161 -0.000000310 0.000000510 32 1 -0.000002790 0.000003093 0.000001928 33 1 -0.000002582 0.000000685 0.000000779 34 1 0.000000593 0.000000553 0.000000039 35 1 0.000000051 -0.000001784 -0.000000674 36 1 -0.000000066 -0.000003238 -0.000001409 37 1 -0.000000238 -0.000002367 -0.000000829 38 1 -0.000000031 -0.000001307 -0.000000509 39 1 0.000001832 0.000001568 -0.000000015 40 1 0.000001659 0.000000590 -0.000000168 41 1 0.000000852 0.000002053 0.000000422 42 1 -0.000000027 0.000001484 0.000000561 43 1 -0.000000815 -0.000000491 -0.000000093 44 1 -0.000001711 -0.000000970 0.000000070 45 1 -0.000001471 -0.000000415 0.000000185 46 1 0.000002341 -0.000000264 -0.000000723 47 1 0.000002298 -0.000001598 -0.000001293 48 1 0.000001878 -0.000000715 -0.000000757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003372 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000989 RMS 0.000000223 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 38 51 54 57 58 72 84 89 100 DE= 1.39D-10 DEPred=-4.47D-11 R=-3.10D+00 Trust test=-3.10D+00 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00170 0.00233 0.00413 0.00625 Eigenvalues --- 0.00721 0.00788 0.00957 0.01375 0.01653 Eigenvalues --- 0.01708 0.01787 0.01871 0.01978 0.02104 Eigenvalues --- 0.02127 0.02149 0.02154 0.02177 0.02198 Eigenvalues --- 0.02206 0.02210 0.02212 0.02234 0.02246 Eigenvalues --- 0.02263 0.02270 0.02287 0.02345 0.02391 Eigenvalues --- 0.02494 0.02829 0.03337 0.04447 0.04583 Eigenvalues --- 0.04969 0.05040 0.05159 0.05545 0.05557 Eigenvalues --- 0.05663 0.06014 0.06705 0.06891 0.07750 Eigenvalues --- 0.08285 0.08455 0.08795 0.09402 0.12411 Eigenvalues --- 0.13009 0.15310 0.15731 0.15911 0.15950 Eigenvalues --- 0.15972 0.15985 0.15993 0.16002 0.16008 Eigenvalues --- 0.16020 0.16030 0.16256 0.17475 0.18206 Eigenvalues --- 0.18577 0.19976 0.21000 0.21984 0.22023 Eigenvalues --- 0.22443 0.22900 0.22951 0.23588 0.23631 Eigenvalues --- 0.24246 0.24518 0.24713 0.24907 0.24939 Eigenvalues --- 0.25084 0.25354 0.25887 0.26118 0.28055 Eigenvalues --- 0.29314 0.30109 0.30368 0.30532 0.32141 Eigenvalues --- 0.33325 0.33858 0.34467 0.34537 0.34553 Eigenvalues --- 0.34631 0.34712 0.34947 0.35283 0.35472 Eigenvalues --- 0.35491 0.35526 0.35550 0.35575 0.35610 Eigenvalues --- 0.35778 0.35996 0.36173 0.36933 0.37740 Eigenvalues --- 0.38240 0.39242 0.39885 0.42070 0.42528 Eigenvalues --- 0.42806 0.43894 0.45236 0.45615 0.45849 Eigenvalues --- 0.46840 0.47051 0.47178 0.47534 0.48003 Eigenvalues --- 0.48153 0.49524 0.50172 0.51048 0.51551 Eigenvalues --- 0.53365 0.53960 0.54517 0.56027 0.60202 Eigenvalues --- 0.64758 0.68306 1.29861 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.88351814D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20898964D-03 Quartic linear search produced a step of -0.85346. Iteration 1 RMS(Cart)= 0.00004398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06253 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.140476D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947542 6.664976 2 9 0 -2.011437 10.803158 2.889709 3 9 0 2.350527 9.529335 -0.057317 4 8 0 1.107026 8.410691 4.442316 5 7 0 1.134130 11.170780 5.057474 6 7 0 2.182755 10.901531 5.860792 7 7 0 2.701581 12.555797 4.412618 8 7 0 -0.483074 7.355949 6.490680 9 7 0 3.712693 4.224876 12.039292 10 6 0 3.095451 11.756206 5.439162 11 6 0 1.462054 12.153118 4.199054 12 6 0 -0.086760 10.392973 5.137944 13 6 0 -0.044986 9.172826 4.182739 14 6 0 -1.330248 8.307985 4.366146 15 6 0 -1.303592 7.079402 3.446993 16 6 0 -1.463263 7.860870 5.798777 17 6 0 -2.194693 7.255986 8.035860 18 6 0 -0.876001 7.013154 7.769686 19 6 0 2.938076 4.698187 11.320444 20 6 0 0.107471 6.424421 8.696817 21 6 0 -0.142983 6.371991 10.074300 22 6 0 0.779611 5.803770 10.938391 23 6 0 1.975761 5.285689 10.427636 24 6 0 2.242387 5.340162 9.055294 25 6 0 1.310158 5.907472 8.199258 26 6 0 0.061127 9.664454 2.744142 27 6 0 1.175344 9.353118 1.965873 28 6 0 1.265917 9.842405 0.671861 29 6 0 0.286741 10.640927 0.103433 30 6 0 -0.829754 10.957564 0.870869 31 6 0 -0.920160 10.467488 2.162848 32 1 0 4.075906 11.809013 5.890731 33 1 0 0.774319 12.537264 3.458023 34 1 0 0.973664 7.975168 5.303821 35 1 0 -2.195493 8.928284 4.118790 36 1 0 -2.751204 7.051499 8.938422 37 1 0 -1.057065 6.792557 10.479362 38 1 0 0.584412 5.766313 12.004027 39 1 0 3.171363 4.937384 8.667824 40 1 0 1.505787 5.947152 7.133992 41 1 0 1.965638 8.736295 2.373691 42 1 0 0.400119 11.002527 -0.911413 43 1 0 -1.629013 11.578378 0.483637 44 1 0 -0.935052 11.038171 4.903733 45 1 0 -0.171282 10.052959 6.171622 46 1 0 -0.415672 6.478952 3.655583 47 1 0 -2.191466 6.465234 3.611229 48 1 0 -1.283135 7.386034 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828327 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660494 4.226027 4.800453 0.000000 5 N 5.455288 3.837831 5.507726 2.827940 0.000000 6 N 5.987655 5.140842 6.077424 3.061626 1.348120 7 N 7.641801 5.253907 5.409531 4.441328 2.188839 8 N 2.555507 5.214033 7.458496 2.799410 4.384332 9 N 9.343821 12.639396 13.278582 9.056743 10.180390 10 C 7.260435 5.786909 5.977052 4.017463 2.082112 11 C 6.584006 3.949925 5.078416 3.767092 1.345142 12 C 4.072465 2.987841 5.803187 2.416292 1.449838 13 C 4.022174 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882756 2.440626 3.840141 15 C 3.723287 3.831183 5.624495 2.928153 5.027476 16 C 1.734116 4.173755 7.184887 2.957816 4.272176 17 C 1.716956 6.252910 9.556497 5.014803 5.939482 18 C 2.539531 6.282318 8.831966 4.117875 5.355611 19 C 8.188707 11.525868 12.374920 8.027706 9.185503 20 C 3.984514 7.575330 9.555451 4.800537 6.068506 21 C 4.696659 8.645503 10.901196 6.118666 7.058891 22 C 6.071681 9.877506 11.715511 7.007298 7.969671 23 C 6.755359 10.156799 11.317386 6.807672 8.011321 24 C 6.293534 9.271126 10.029982 5.656568 7.155900 25 C 4.977567 7.949343 9.075863 4.519069 6.132226 26 C 5.240833 2.369252 3.620467 2.355763 2.961733 27 C 6.417436 3.621003 2.346359 2.650586 3.586585 28 C 7.575754 4.072216 1.343909 4.036258 4.584272 29 C 7.801876 3.615422 2.349614 4.946991 5.053843 30 C 6.868977 2.344340 3.607707 4.795093 4.629251 31 C 5.549113 1.353472 4.062838 3.679113 3.618506 32 H 8.065807 6.861022 6.599480 4.739277 3.123412 33 H 6.731863 3.330246 4.887707 4.255366 2.134242 34 H 4.165475 4.768259 5.749173 0.974504 3.209108 35 H 2.834440 2.249371 6.202212 3.358453 4.122658 36 H 2.452820 7.156056 10.634409 6.078513 6.864842 37 H 4.417725 8.637047 11.407158 6.614195 7.305275 38 H 6.771091 10.732149 12.757567 8.027785 8.818449 39 H 7.120633 9.729097 9.893830 5.846389 7.485998 40 H 4.918535 7.346128 8.078400 3.670579 5.633501 41 H 6.582490 4.511688 2.585895 2.263281 3.717635 42 H 8.834334 4.505982 2.589182 5.989970 6.016203 43 H 7.291883 2.556638 4.508652 5.761188 5.359205 44 H 4.094719 2.295676 6.138699 3.359560 2.079119 45 H 3.531306 3.836656 6.740429 2.705849 2.048157 46 H 4.207411 4.672450 5.544576 2.582474 5.136189 47 H 3.481083 4.401203 6.593682 3.918617 5.940823 48 H 4.619251 3.528191 4.881583 3.307366 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480464 6.441956 0.000000 9 N 9.224549 11.339874 7.628576 0.000000 10 C 1.319566 1.359512 5.768344 10.033127 0.000000 11 C 2.201648 1.320678 5.661087 11.375049 2.088874 12 C 2.435536 3.602604 3.348205 10.005492 3.474997 13 C 3.281327 4.363596 2.969773 10.016376 4.256148 14 C 4.615369 5.856766 2.477442 10.048891 5.712127 15 C 5.708740 6.853083 3.164453 10.350800 6.722560 16 C 4.747938 6.427263 1.301709 8.885663 6.007066 17 C 6.097783 8.073994 2.308075 7.753213 7.414879 18 C 5.302767 7.402019 1.381215 6.860040 6.610621 19 C 8.298179 10.464990 6.488034 1.157928 9.188572 20 C 5.691603 7.916915 2.466481 5.385885 6.925912 21 C 6.609042 8.853567 3.731778 4.830893 7.807799 22 C 7.330620 9.584861 4.877065 3.508256 8.428293 23 C 7.241311 9.463706 5.082466 2.596092 8.246585 24 C 6.413830 8.592479 4.250738 3.508548 7.414158 25 C 5.583052 7.776563 2.869321 4.832098 6.709180 26 C 3.968019 4.256252 4.434174 11.372017 4.565708 27 C 4.310784 4.309654 5.216600 11.584938 4.639546 28 C 5.374695 4.839100 6.565066 12.913630 5.453163 29 C 6.067121 5.297854 7.223615 13.977395 6.132104 30 C 5.829038 5.250587 6.683869 13.809294 6.075720 31 C 4.846779 4.747579 5.348163 12.568917 5.340427 32 H 2.099629 2.152039 6.401095 9.770152 1.080738 33 H 3.229956 2.150799 6.133847 12.303172 3.150019 34 H 3.214921 4.976154 1.978422 8.181292 4.337804 35 H 5.108554 6.101354 3.321217 10.943631 6.142851 36 H 6.974131 8.972908 3.350902 7.706307 8.280245 37 H 6.979347 9.173208 4.068963 5.637106 8.202732 38 H 8.164833 10.402355 5.836391 3.487609 9.234803 39 H 6.665420 8.738861 4.893293 3.488195 7.544955 40 H 5.159960 7.246377 2.520738 5.647889 6.256563 41 H 4.110384 4.391746 4.985092 10.808744 4.448983 42 H 7.003624 6.004555 8.298707 14.987677 6.939932 43 H 6.625820 5.928430 7.431464 14.701734 6.849045 44 H 3.264253 3.971081 4.035028 10.905904 4.128827 45 H 2.521543 4.196622 2.733657 9.136814 3.756207 46 H 5.583366 6.871566 2.968407 9.613056 6.584721 47 H 6.623826 7.853604 3.464566 10.531408 7.699820 48 H 6.029624 6.830798 4.169452 11.308843 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827262 3.914045 2.551046 1.534591 0.000000 16 C 5.435070 2.956858 2.518793 1.506664 2.483360 17 C 7.216285 4.762560 4.810619 3.914175 4.677921 18 C 6.680954 4.355702 4.268601 3.669742 4.344295 19 C 10.414837 8.933282 8.936883 8.922527 9.254900 20 C 7.408288 5.334108 5.287142 4.936554 5.475469 21 C 8.397386 6.367030 6.524168 6.143346 6.765253 22 C 9.284321 7.446917 7.594032 7.342820 7.879596 23 C 9.285511 7.636700 7.628367 7.536951 7.918393 24 C 8.402878 6.804517 6.607811 6.599985 6.859444 25 C 7.418410 5.607383 5.350829 5.237075 5.548796 26 C 3.205123 2.506572 1.523982 2.531171 3.006484 27 C 3.592951 3.568788 2.536968 3.623756 3.675408 28 C 4.221250 4.698804 3.806976 4.768884 4.683793 29 C 4.521304 5.054432 4.348115 5.121327 5.137412 30 C 4.214089 4.367922 3.843129 4.414491 4.679859 31 C 3.558430 3.090519 2.553829 3.112258 3.643511 32 H 3.132476 4.460901 5.181551 6.618765 7.568360 33 H 1.081515 2.856847 3.537785 4.810477 5.840042 34 H 4.349058 2.645335 1.931025 2.509584 3.071824 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138776 5.719121 5.868574 4.950109 5.679098 37 H 8.632720 6.514233 6.807161 6.304170 7.042533 38 H 10.123198 8.306596 8.554122 8.274251 8.860677 39 H 8.657855 7.269035 6.957000 7.080246 7.202121 40 H 6.865113 5.126961 4.638939 4.612764 4.771641 41 H 3.906434 3.820735 2.739676 3.875073 3.819049 42 H 5.344944 6.099453 5.431051 6.173115 6.106491 43 H 4.867169 5.044433 4.688196 5.085136 5.397051 44 H 2.736018 1.091208 2.188964 2.810533 4.234355 45 H 3.312020 1.091441 2.178587 2.765480 4.189007 46 H 6.001448 4.198231 2.769884 2.164881 1.091995 47 H 6.785703 4.710391 3.502150 2.169638 1.092015 48 H 5.788091 4.239788 2.812119 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608793 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758792 10.319573 6.777485 27 C 4.886738 7.252576 6.585415 10.596396 7.417765 28 C 6.136788 8.537790 7.935464 11.943676 8.799121 29 C 6.574814 8.974337 8.560615 12.967924 9.573782 30 C 5.854497 8.179354 7.946961 12.750293 9.092483 31 C 4.506595 6.813989 6.585666 11.490534 7.752107 32 H 6.802844 8.040649 7.145076 9.018885 7.253718 33 H 5.688108 7.593650 7.199291 11.311527 8.078150 34 H 2.489309 4.244967 3.229121 7.127220 3.829821 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818108 2.734898 2.724664 4.588569 2.160818 38 H 6.861870 5.068422 4.649415 2.673559 3.405615 39 H 6.185301 5.879613 4.636445 2.673580 3.405811 40 H 3.776290 4.027401 2.685773 4.597581 2.150696 41 H 4.924931 7.180517 6.337262 9.863890 6.984230 42 H 7.639951 10.041081 9.638727 13.993007 10.647196 43 H 6.488301 8.720042 8.631037 13.624673 9.850633 44 H 3.342956 5.069698 4.941451 9.816858 6.063088 45 H 2.571670 3.923344 3.505831 8.053077 4.429515 46 H 2.756886 4.791192 4.174100 8.553879 5.068599 47 H 2.695078 4.494737 4.395842 9.426911 5.581218 48 H 3.437678 5.711749 5.399167 10.229298 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038233 9.086628 9.048507 7.955377 6.740421 27 C 8.739091 9.657151 9.422637 8.215978 7.123605 28 C 10.121000 11.043039 10.790861 9.565857 8.493960 29 C 10.854799 11.875913 11.752469 10.585767 9.433735 30 C 10.305450 11.423951 11.461801 10.391250 9.153576 31 C 8.942493 10.082145 10.175663 9.154069 7.887098 32 H 8.053725 8.509253 8.218751 7.431170 6.914250 33 H 9.089949 10.064586 10.129379 9.234877 8.168267 34 H 5.155051 6.041606 5.872901 4.756728 3.573814 35 H 6.798201 8.069745 8.394605 7.545758 6.169693 36 H 2.924854 4.245393 5.261183 5.279989 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326800 9.130195 8.762010 7.500275 6.509157 42 H 11.934099 12.945615 12.796050 11.609977 10.478172 43 H 11.013427 12.183983 12.307536 11.286114 10.016422 44 H 7.009664 8.170442 8.489840 7.732974 6.498117 45 H 5.364814 6.456151 6.741684 6.029247 4.846755 46 H 6.425397 7.411064 7.280352 6.125275 4.893880 47 H 6.780580 7.934239 8.075922 7.110744 5.798490 48 H 7.825678 8.926520 8.915927 7.805354 6.523527 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533408 5.463441 6.245013 7.015341 7.070324 33 H 3.044882 3.539226 3.907254 3.884211 3.429558 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065983 36 H 7.287375 8.326565 9.605334 10.008503 9.167046 37 H 8.326570 9.166222 10.530190 11.147900 10.474832 38 H 10.060556 10.676091 12.062212 12.863693 12.365119 39 H 8.191994 8.270365 9.572114 10.686451 10.632216 40 H 5.930949 6.198326 7.549150 8.540863 8.353783 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917607 4.969251 4.035044 45 H 3.457249 4.471187 5.688343 6.113789 5.417554 46 H 3.347459 3.694223 4.800329 5.516628 5.289997 47 H 4.007620 4.731013 5.656736 5.990205 5.435519 48 H 2.667862 3.178205 3.938758 4.281079 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376321 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966562 4.925387 0.000000 35 H 2.796665 7.125224 4.720290 3.515151 0.000000 36 H 7.805774 8.861817 8.518081 5.285653 5.201921 37 H 9.093309 8.518671 9.254990 5.684070 6.805455 38 H 11.009704 9.277777 10.904863 7.065643 8.938841 39 H 9.467699 7.466574 9.520821 5.037313 8.088519 40 H 7.143593 6.520170 7.581383 2.783078 5.628326 41 H 3.371842 5.124880 4.128242 3.185748 4.516331 42 H 3.388286 7.773737 4.646225 6.937074 6.028485 43 H 2.134549 7.863584 3.942389 6.556770 4.534119 44 H 2.799705 5.165081 2.694310 3.631151 2.580014 45 H 4.099137 4.604479 3.798625 2.526103 3.094583 46 H 4.288495 7.319816 6.177237 2.624044 3.062932 47 H 4.442079 8.545880 6.759357 3.893947 2.514806 48 H 3.111719 7.776601 5.647141 3.725488 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294403 4.960135 4.302289 0.000000 40 H 4.753685 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866609 10.172116 7.449940 5.536357 42 H 11.070714 12.230985 13.937736 11.671655 9.565973 43 H 9.655845 11.097104 13.091934 11.581335 9.260933 44 H 5.955727 7.009121 8.973039 8.261394 6.070438 45 H 4.829073 5.474619 7.277592 6.601015 4.538322 46 H 5.804387 6.861027 8.438278 6.353409 4.009257 47 H 5.388506 6.968878 8.867528 7.527510 5.133025 48 H 6.710704 8.105461 9.918227 8.070865 5.680697 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484835 5.966562 4.506734 0.000000 45 H 4.552397 7.169209 6.066717 1.778070 0.000000 46 H 3.522710 6.479637 6.126792 4.755429 4.377637 47 H 4.895992 6.910689 6.020168 4.915374 4.848560 48 H 3.518290 5.183628 4.622045 4.442281 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921584279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000011 0.000009 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000039 0.000006 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2606 2492. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000041 -0.000002910 -0.000001258 2 9 -0.000000896 -0.000001347 -0.000000236 3 9 0.000001000 0.000002893 0.000000929 4 8 0.000000469 0.000000861 0.000000139 5 7 -0.000002001 0.000000789 0.000000774 6 7 -0.000001933 0.000001217 0.000001140 7 7 -0.000002984 0.000001969 0.000001672 8 7 0.000000524 -0.000000953 -0.000000399 9 7 0.000001301 0.000001285 0.000000159 10 6 -0.000002696 0.000002428 0.000001655 11 6 -0.000002376 0.000001432 0.000001294 12 6 -0.000001515 -0.000000384 0.000000297 13 6 -0.000000114 0.000000037 0.000000072 14 6 0.000000518 -0.000001124 -0.000000605 15 6 0.000001925 -0.000000849 -0.000000873 16 6 0.000000484 -0.000001546 -0.000000727 17 6 0.000000238 -0.000002659 -0.000001182 18 6 0.000000523 -0.000001536 -0.000000812 19 6 0.000001133 0.000000754 0.000000003 20 6 0.000000603 -0.000000929 -0.000000565 21 6 0.000000195 -0.000001496 -0.000000743 22 6 0.000000448 -0.000000915 -0.000000497 23 6 0.000000953 0.000000219 -0.000000230 24 6 0.000001404 0.000000734 0.000000021 25 6 0.000001119 0.000000244 -0.000000212 26 6 -0.000000075 0.000000345 0.000000307 27 6 0.000000652 0.000001437 0.000000317 28 6 0.000000518 0.000001858 0.000000599 29 6 0.000000079 0.000001168 0.000000512 30 6 -0.000000366 0.000000091 0.000000088 31 6 -0.000000717 -0.000000153 0.000000046 32 1 -0.000002823 0.000002915 0.000001991 33 1 -0.000002616 0.000000780 0.000001074 34 1 0.000000455 0.000000535 0.000000183 35 1 0.000000095 -0.000001708 -0.000000807 36 1 0.000000020 -0.000003287 -0.000001375 37 1 -0.000000286 -0.000002300 -0.000000870 38 1 0.000000051 -0.000001306 -0.000000554 39 1 0.000001822 0.000001612 0.000000154 40 1 0.000001522 0.000000579 -0.000000193 41 1 0.000000864 0.000002007 0.000000603 42 1 0.000000123 0.000001512 0.000000607 43 1 -0.000000784 -0.000000456 0.000000054 44 1 -0.000001890 -0.000000868 0.000000070 45 1 -0.000001440 -0.000000542 0.000000204 46 1 0.000002242 -0.000000215 -0.000000700 47 1 0.000002236 -0.000001639 -0.000001324 48 1 0.000001954 -0.000000577 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000061 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 101 DE= -1.32D-10 DEPred=-1.14D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 1 Eigenvalues --- 0.00148 0.00204 0.00253 0.00458 0.00643 Eigenvalues --- 0.00743 0.00908 0.01097 0.01561 0.01598 Eigenvalues --- 0.01670 0.01855 0.01880 0.01981 0.02104 Eigenvalues --- 0.02139 0.02151 0.02153 0.02180 0.02200 Eigenvalues --- 0.02208 0.02211 0.02213 0.02234 0.02250 Eigenvalues --- 0.02269 0.02272 0.02296 0.02372 0.02415 Eigenvalues --- 0.02496 0.02616 0.03260 0.04368 0.04581 Eigenvalues --- 0.04925 0.05136 0.05340 0.05432 0.05570 Eigenvalues --- 0.05667 0.05993 0.06731 0.06943 0.07927 Eigenvalues --- 0.08388 0.08504 0.08810 0.09616 0.12654 Eigenvalues --- 0.14200 0.15401 0.15741 0.15912 0.15949 Eigenvalues --- 0.15982 0.15990 0.15993 0.16001 0.16007 Eigenvalues --- 0.16028 0.16044 0.16179 0.17657 0.18017 Eigenvalues --- 0.18450 0.19977 0.21267 0.21917 0.22097 Eigenvalues --- 0.22318 0.22963 0.23025 0.23505 0.23646 Eigenvalues --- 0.24079 0.24549 0.24718 0.24817 0.24948 Eigenvalues --- 0.25075 0.25316 0.25938 0.26199 0.27895 Eigenvalues --- 0.29265 0.30186 0.30375 0.30460 0.31374 Eigenvalues --- 0.33273 0.33947 0.34502 0.34546 0.34585 Eigenvalues --- 0.34637 0.34775 0.34929 0.35290 0.35477 Eigenvalues --- 0.35487 0.35525 0.35539 0.35565 0.35592 Eigenvalues --- 0.35766 0.36000 0.36152 0.37209 0.37819 Eigenvalues --- 0.39058 0.39485 0.40172 0.42216 0.42504 Eigenvalues --- 0.42767 0.43672 0.45311 0.45782 0.45851 Eigenvalues --- 0.46294 0.46895 0.47222 0.47536 0.47760 Eigenvalues --- 0.48113 0.49178 0.50074 0.51392 0.52818 Eigenvalues --- 0.53507 0.53763 0.54536 0.56129 0.60192 Eigenvalues --- 0.64916 0.68490 1.30084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-7.72339563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92409 0.07591 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 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-0.00019 D98 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13786 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.288253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947531 6.664971 2 9 0 -2.011431 10.803166 2.889719 3 9 0 2.350520 9.529335 -0.057321 4 8 0 1.107023 8.410678 4.442310 5 7 0 1.134140 11.170768 5.057471 6 7 0 2.182771 10.901512 5.860780 7 7 0 2.701588 12.555790 4.412615 8 7 0 -0.483078 7.355945 6.490679 9 7 0 3.712702 4.224910 12.039302 10 6 0 3.095464 11.756191 5.439151 11 6 0 1.462059 12.153114 4.199057 12 6 0 -0.086752 10.392965 5.137946 13 6 0 -0.044985 9.172820 4.182739 14 6 0 -1.330251 8.307985 4.366146 15 6 0 -1.303603 7.079405 3.446988 16 6 0 -1.463267 7.860866 5.798775 17 6 0 -2.194699 7.255974 8.035855 18 6 0 -0.876006 7.013146 7.769683 19 6 0 2.938083 4.698212 11.320451 20 6 0 0.107468 6.424419 8.696817 21 6 0 -0.142996 6.371973 10.074297 22 6 0 0.779601 5.803761 10.938391 23 6 0 1.975763 5.285703 10.427640 24 6 0 2.242398 5.340191 9.055301 25 6 0 1.310165 5.907492 8.199263 26 6 0 0.061126 9.664452 2.744143 27 6 0 1.175341 9.353114 1.965870 28 6 0 1.265913 9.842406 0.671861 29 6 0 0.286740 10.640936 0.103438 30 6 0 -0.829752 10.957575 0.870877 31 6 0 -0.920158 10.467493 2.162855 32 1 0 4.075922 11.808994 5.890713 33 1 0 0.774319 12.537265 3.458033 34 1 0 0.973662 7.975158 5.303818 35 1 0 -2.195494 8.928289 4.118793 36 1 0 -2.751213 7.051484 8.938416 37 1 0 -1.057088 6.792521 10.479356 38 1 0 0.584395 5.766292 12.004024 39 1 0 3.171383 4.937431 8.667834 40 1 0 1.505802 5.947183 7.133998 41 1 0 1.965633 8.736286 2.373684 42 1 0 0.400118 11.002540 -0.911406 43 1 0 -1.629009 11.578395 0.483650 44 1 0 -0.935042 11.038167 4.903738 45 1 0 -0.171270 10.052950 6.171624 46 1 0 -0.415689 6.478946 3.655579 47 1 0 -2.191483 6.465243 3.611220 48 1 0 -1.283141 7.386040 2.398816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455299 3.837825 5.507720 2.827943 0.000000 6 N 5.987671 5.140837 6.077411 3.061624 1.348120 7 N 7.641812 5.253899 5.409529 4.441337 2.188839 8 N 2.555507 5.214030 7.458499 2.799410 4.384331 9 N 9.343823 12.639384 13.278583 9.056738 10.180368 10 C 7.260449 5.786902 5.977042 4.017468 2.082112 11 C 6.584014 3.949919 5.078418 3.767101 1.345142 12 C 4.072474 2.987839 5.803185 2.416293 1.449839 13 C 4.022178 2.863012 4.882997 1.405476 2.479374 14 C 2.842632 2.978216 5.882757 2.440625 3.840142 15 C 3.723281 3.831183 5.624496 2.928151 5.027475 16 C 1.734116 4.173754 7.184889 2.957817 4.272179 17 C 1.716956 6.252909 9.556500 5.014805 5.939492 18 C 2.539531 6.282315 8.831969 4.117877 5.355614 19 C 8.188708 11.525857 12.374921 8.027702 9.185483 20 C 3.984514 7.575324 9.555455 4.800537 6.068503 21 C 4.696658 8.645501 10.901204 6.118671 7.058899 22 C 6.071681 9.877501 11.715518 7.007302 7.969672 23 C 6.755360 10.156789 11.317388 6.807668 8.011307 24 C 6.293536 9.271114 10.029980 5.656558 7.155872 25 C 4.977568 7.949332 9.075861 4.519059 6.132203 26 C 5.240835 2.369252 3.620467 2.355764 2.961729 27 C 6.417437 3.621004 2.346359 2.650587 3.586581 28 C 7.575754 4.072216 1.343909 4.036259 4.584266 29 C 7.801877 3.615422 2.349614 4.946992 5.053836 30 C 6.868977 2.344341 3.607707 4.795093 4.629244 31 C 5.549114 1.353472 4.062838 3.679113 3.618500 32 H 8.065823 6.861015 6.599467 4.739281 3.123412 33 H 6.731868 3.330238 4.887716 4.255376 2.134242 34 H 4.165478 4.768258 5.749175 0.974504 3.209107 35 H 2.834440 2.249370 6.202212 3.358453 4.122657 36 H 2.452820 7.156054 10.634411 6.078515 6.864852 37 H 4.417723 8.637050 11.407169 6.614206 7.305297 38 H 6.771090 10.732146 12.757576 8.027791 8.818457 39 H 7.120635 9.729081 9.893823 5.846373 7.485958 40 H 4.918538 7.346114 8.078393 3.670560 5.633466 41 H 6.582492 4.511688 2.585895 2.263282 3.717634 42 H 8.834335 4.505982 2.589182 5.989971 6.016194 43 H 7.291884 2.556638 4.508652 5.761189 5.359197 44 H 4.094727 2.295672 6.138697 3.359560 2.079118 45 H 3.531320 3.836655 6.740427 2.705849 2.048158 46 H 4.207402 4.672452 5.544584 2.582476 5.136192 47 H 3.481076 4.401199 6.593682 3.918618 5.940823 48 H 4.619247 3.528193 4.881580 3.307361 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441958 0.000000 9 N 9.224524 11.339853 7.628576 0.000000 10 C 1.319566 1.359512 5.768347 10.033104 0.000000 11 C 2.201648 1.320678 5.661088 11.375028 2.088874 12 C 2.435537 3.602604 3.348201 10.005472 3.474997 13 C 3.281325 4.363599 2.969772 10.016368 4.256149 14 C 4.615369 5.856768 2.477443 10.048891 5.712129 15 C 5.708738 6.853086 3.164457 10.350812 6.722561 16 C 4.747943 6.427267 1.301709 8.885663 6.007072 17 C 6.097798 8.074004 2.308075 7.753214 7.414894 18 C 5.302774 7.402025 1.381215 6.860040 6.610630 19 C 8.298159 10.464972 6.488034 1.157928 9.188554 20 C 5.691604 7.916915 2.466481 5.385886 6.925915 21 C 6.609058 8.853581 3.731779 4.830893 7.807817 22 C 7.330626 9.584867 4.877066 3.508256 8.428302 23 C 7.241296 9.463694 5.082466 2.596092 8.246573 24 C 6.413799 8.592453 4.250737 3.508548 7.414129 25 C 5.583026 7.776543 2.869320 4.832098 6.709157 26 C 3.968012 4.256251 4.434173 11.372010 4.565704 27 C 4.310774 4.309655 5.216602 11.584935 4.639540 28 C 5.374682 4.839097 6.565067 12.913627 5.453154 29 C 6.067109 5.297845 7.223616 13.977391 6.132092 30 C 5.829028 5.250578 6.683868 13.809286 6.075709 31 C 4.846771 4.747573 5.348162 12.568909 5.340420 32 H 2.099629 2.152039 6.401100 9.770128 1.080738 33 H 3.229956 2.150799 6.133846 12.303151 3.150019 34 H 3.214918 4.976159 1.978422 8.181287 4.337807 35 H 5.108555 6.101353 3.321217 10.943630 6.142851 36 H 6.974148 8.972919 3.350902 7.706310 8.280262 37 H 6.979380 9.173236 4.068965 5.637106 8.202766 38 H 8.164848 10.402368 5.836392 3.487609 9.234820 39 H 6.665371 8.738821 4.893291 3.488196 7.544908 40 H 5.159917 7.246344 2.520736 5.647889 6.256524 41 H 4.110376 4.391751 4.985095 10.808744 4.448981 42 H 7.003610 6.004545 8.298708 14.987673 6.939918 43 H 6.625810 5.928418 7.431463 14.701725 6.849033 44 H 3.264255 3.971078 4.035023 10.905882 4.128826 45 H 2.521545 4.196621 2.733653 9.136790 3.756207 46 H 5.583367 6.871575 2.968410 9.613069 6.584727 47 H 6.623828 7.853607 3.464575 10.531432 7.699822 48 H 6.029617 6.830796 4.169454 11.308853 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551045 1.534591 0.000000 16 C 5.435073 2.956859 2.518793 1.506664 2.483360 17 C 7.216292 4.762566 4.810621 3.914175 4.677919 18 C 6.680957 4.355702 4.268601 3.669743 4.344297 19 C 10.414819 8.933264 8.936876 8.922527 9.254912 20 C 7.408286 5.334102 5.287140 4.936554 5.475475 21 C 8.397395 6.367033 6.524171 6.143347 6.765256 22 C 9.284323 7.446913 7.594033 7.342821 7.879601 23 C 9.285498 7.636685 7.628361 7.536951 7.918403 24 C 8.402854 6.804494 6.607801 6.599985 6.859457 25 C 7.418390 5.607362 5.350819 5.237075 5.548808 26 C 3.205125 2.506570 1.523981 2.531171 3.006484 27 C 3.592956 3.568787 2.536969 3.623756 3.675409 28 C 4.221250 4.698802 3.806976 4.768885 4.683794 29 C 4.521299 5.054430 4.348114 5.121328 5.137414 30 C 4.214082 4.367919 3.843128 4.414491 4.679860 31 C 3.558425 3.090516 2.553828 3.112257 3.643511 32 H 3.132475 4.460902 5.181551 6.618767 7.568361 33 H 1.081515 2.856847 3.537789 4.810478 5.840045 34 H 4.349062 2.645332 1.931024 2.509585 3.071827 35 H 4.876846 2.762381 2.165311 1.092980 2.159899 36 H 8.138783 5.719127 5.868577 4.950109 5.679096 37 H 8.632741 6.514247 6.807170 6.304172 7.042533 38 H 10.123206 8.306598 8.554125 8.274253 8.860681 39 H 8.657820 7.269003 6.956984 7.080245 7.202137 40 H 6.865083 5.126931 4.638922 4.612763 4.771658 41 H 3.906442 3.820735 2.739676 3.875074 3.819050 42 H 5.344939 6.099450 5.431050 6.173116 6.106493 43 H 4.867160 5.044430 4.688196 5.085136 5.397052 44 H 2.736014 1.091208 2.188963 2.810532 4.234354 45 H 3.312019 1.091441 2.178588 2.765483 4.189009 46 H 6.001456 4.198232 2.769886 2.164881 1.091995 47 H 6.785705 4.710391 3.502150 2.169638 1.092015 48 H 5.788090 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319568 6.777484 27 C 4.886739 7.252578 6.585417 10.596394 7.417766 28 C 6.136789 8.537791 7.935466 11.943675 8.799122 29 C 6.574814 8.974338 8.560616 12.967920 9.573782 30 C 5.854497 8.179354 7.946961 12.750286 9.092481 31 C 4.506595 6.813989 6.585666 11.490527 7.752105 32 H 6.802851 8.040666 7.145087 9.018866 7.253723 33 H 5.688109 7.593653 7.199291 11.311510 8.078146 34 H 2.489310 4.244969 3.229122 7.127216 3.829821 35 H 2.120823 4.259109 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818109 2.734894 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636445 2.673580 3.405811 40 H 3.776290 4.027404 2.685774 4.597581 2.150696 41 H 4.924933 7.180520 6.337265 9.863891 6.984233 42 H 7.639951 10.041081 9.638728 13.993004 10.647196 43 H 6.488301 8.720042 8.631036 13.624665 9.850631 44 H 3.342956 5.069702 4.941449 9.816839 6.063080 45 H 2.571674 3.923353 3.505832 8.053056 4.429507 46 H 2.756884 4.791186 4.174100 8.553891 5.068603 47 H 2.695081 4.494737 4.395850 9.426934 5.581230 48 H 3.437678 5.711747 5.399169 10.229307 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086629 9.048503 7.955369 6.740414 27 C 8.739097 9.657155 9.422636 8.215972 7.123600 28 C 10.121005 11.043043 10.790860 9.565853 8.493956 29 C 10.854803 11.875915 11.752466 10.585761 9.433730 30 C 10.305451 11.423951 11.461796 10.391242 9.153569 31 C 8.942494 10.082143 10.175657 9.154060 7.887089 32 H 8.053747 8.509266 8.218740 7.431140 6.914227 33 H 9.089953 10.064585 10.129366 9.234855 8.168249 34 H 5.155056 6.041609 5.872898 4.756718 3.573805 35 H 6.798201 8.069745 8.394604 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326808 9.130201 8.762011 7.500271 6.509154 42 H 11.934103 12.945617 12.796048 11.609972 10.478167 43 H 11.013427 12.183981 12.307530 11.286105 10.016415 44 H 7.009663 8.170436 8.489824 7.732950 6.498096 45 H 5.364816 6.456147 6.741666 6.029219 4.846730 46 H 6.425398 7.411068 7.280363 6.125290 4.893893 47 H 6.780587 7.934250 8.075942 7.110770 5.798513 48 H 7.825680 8.926525 8.915934 7.805364 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533403 5.463434 6.245001 7.015327 7.070312 33 H 3.044888 3.539236 3.907261 3.884213 3.429554 34 H 3.199745 3.616813 5.002705 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287377 8.326567 9.605336 10.008504 9.167046 37 H 8.326578 9.166233 10.530200 11.147908 10.474838 38 H 10.060560 10.676097 12.062218 12.863697 12.365120 39 H 8.191980 8.270355 9.572105 10.686440 10.632204 40 H 5.930936 6.198316 7.549141 8.540854 8.353773 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969248 4.035040 45 H 3.457249 4.471186 5.688341 6.113786 5.417552 46 H 3.347463 3.694230 4.800336 5.516635 5.290003 47 H 4.007618 4.731012 5.656735 5.990203 5.435516 48 H 2.667858 3.178200 3.938755 4.281079 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376313 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966564 4.925392 0.000000 35 H 2.796663 7.125225 4.720287 3.515152 0.000000 36 H 7.805774 8.861837 8.518084 5.285656 5.201921 37 H 9.093314 8.518711 9.255005 5.684081 6.805457 38 H 11.009704 9.277800 10.904867 7.065648 8.938841 39 H 9.467685 7.466523 9.520789 5.037298 8.088516 40 H 7.143581 6.520130 7.581356 2.783058 5.628325 41 H 3.371842 5.124875 4.128255 3.185750 4.516331 42 H 3.388286 7.773721 4.646225 6.937075 6.028484 43 H 2.134549 7.863571 3.942382 6.556769 4.534118 44 H 2.799702 5.165080 2.694304 3.631148 2.580013 45 H 4.099136 4.604480 3.798623 2.526100 3.094587 46 H 4.288499 7.319822 6.177246 2.624049 3.062932 47 H 4.442076 8.545883 6.759357 3.893953 2.514804 48 H 3.111718 7.776595 5.647142 3.725487 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257293 8.866622 10.172125 7.449930 5.536346 42 H 11.070714 12.230992 13.937740 11.671645 9.565965 43 H 9.655844 11.097109 13.091933 11.581323 9.260924 44 H 5.955731 7.009131 8.973038 8.261363 6.070410 45 H 4.829082 5.474635 7.277593 6.600980 4.538288 46 H 5.804380 6.861024 8.438280 6.353428 4.009276 47 H 5.388505 6.968878 8.867536 7.527542 5.133056 48 H 6.710702 8.105460 9.918230 8.070877 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966559 4.506730 0.000000 45 H 4.552396 7.169207 6.066716 1.778070 0.000000 46 H 3.522716 6.479645 6.126798 4.755430 4.377640 47 H 4.895992 6.910688 6.020165 4.915371 4.848564 48 H 3.518285 5.183629 4.622048 4.442278 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924635160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000004 -0.000007 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3551 3353. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3125 1518. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000017 -0.000002940 -0.000001195 2 9 -0.000001049 -0.000001286 -0.000000306 3 9 0.000001019 0.000002894 0.000000926 4 8 0.000000345 0.000000976 0.000000259 5 7 -0.000001947 0.000000646 0.000000955 6 7 -0.000002328 0.000001735 0.000001214 7 7 -0.000002841 0.000002367 0.000001600 8 7 0.000000694 -0.000000880 -0.000000562 9 7 0.000001320 0.000001182 0.000000187 10 6 -0.000002522 0.000001944 0.000001703 11 6 -0.000002683 0.000000992 0.000001177 12 6 -0.000001165 -0.000000039 0.000000253 13 6 -0.000000039 -0.000000189 -0.000000022 14 6 0.000000503 -0.000001026 -0.000000657 15 6 0.000001782 -0.000000954 -0.000000953 16 6 0.000000367 -0.000001530 -0.000000781 17 6 0.000000200 -0.000002605 -0.000001120 18 6 0.000000428 -0.000001508 -0.000000746 19 6 0.000001129 0.000000794 -0.000000017 20 6 0.000000594 -0.000000893 -0.000000542 21 6 0.000000209 -0.000001389 -0.000000624 22 6 0.000000278 -0.000000821 -0.000000407 23 6 0.000000976 0.000000183 -0.000000158 24 6 0.000001380 0.000000700 -0.000000233 25 6 0.000001239 0.000000136 -0.000000292 26 6 0.000000067 0.000000429 0.000000046 27 6 0.000000267 0.000001555 0.000000662 28 6 0.000000673 0.000001807 0.000000529 29 6 0.000000013 0.000001176 0.000000495 30 6 -0.000000561 0.000000108 0.000000229 31 6 -0.000000241 -0.000000408 0.000000007 32 1 -0.000002774 0.000002954 0.000002030 33 1 -0.000002566 0.000000833 0.000001071 34 1 0.000000527 0.000000534 0.000000059 35 1 0.000000151 -0.000001816 -0.000000714 36 1 0.000000017 -0.000003295 -0.000001370 37 1 -0.000000244 -0.000002250 -0.000000853 38 1 0.000000053 -0.000001263 -0.000000536 39 1 0.000001836 0.000001524 0.000000127 40 1 0.000001522 0.000000538 -0.000000180 41 1 0.000000871 0.000002035 0.000000597 42 1 0.000000137 0.000001509 0.000000539 43 1 -0.000000825 -0.000000459 0.000000022 44 1 -0.000001833 -0.000000969 0.000000223 45 1 -0.000001524 -0.000000586 0.000000141 46 1 0.000002271 -0.000000201 -0.000000703 47 1 0.000002314 -0.000001618 -0.000001313 48 1 0.000001942 -0.000000624 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000077 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 102 DE= -2.73D-12 DEPred=-1.29D-11 R= 2.12D-01 Trust test= 2.12D-01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 -1 Eigenvalues --- 0.00136 0.00191 0.00236 0.00352 0.00490 Eigenvalues --- 0.00723 0.00874 0.00987 0.01392 0.01640 Eigenvalues --- 0.01661 0.01772 0.01860 0.01979 0.02104 Eigenvalues --- 0.02133 0.02150 0.02154 0.02182 0.02198 Eigenvalues --- 0.02207 0.02209 0.02211 0.02234 0.02246 Eigenvalues --- 0.02266 0.02272 0.02287 0.02350 0.02388 Eigenvalues --- 0.02491 0.02618 0.03298 0.04318 0.04577 Eigenvalues --- 0.04921 0.05065 0.05119 0.05492 0.05569 Eigenvalues --- 0.05662 0.05983 0.06734 0.06889 0.07850 Eigenvalues --- 0.08216 0.08531 0.08790 0.09409 0.12536 Eigenvalues --- 0.14099 0.15423 0.15705 0.15907 0.15950 Eigenvalues --- 0.15977 0.15988 0.15992 0.16001 0.16008 Eigenvalues --- 0.16023 0.16028 0.16222 0.17612 0.18168 Eigenvalues --- 0.18607 0.19760 0.21341 0.21887 0.22058 Eigenvalues --- 0.22279 0.22937 0.22966 0.23534 0.23674 Eigenvalues --- 0.24184 0.24532 0.24708 0.24885 0.24955 Eigenvalues --- 0.25089 0.25376 0.25907 0.26070 0.28055 Eigenvalues --- 0.29297 0.29979 0.30410 0.30618 0.31574 Eigenvalues --- 0.33354 0.33866 0.34522 0.34540 0.34622 Eigenvalues --- 0.34664 0.34710 0.34914 0.35279 0.35477 Eigenvalues --- 0.35490 0.35527 0.35551 0.35568 0.35603 Eigenvalues --- 0.35765 0.35993 0.36167 0.36916 0.37800 Eigenvalues --- 0.38610 0.39351 0.40276 0.42246 0.42516 Eigenvalues --- 0.42977 0.43724 0.45561 0.45639 0.45847 Eigenvalues --- 0.46518 0.46873 0.47171 0.47488 0.47927 Eigenvalues --- 0.48149 0.49482 0.50116 0.51600 0.51658 Eigenvalues --- 0.53416 0.53875 0.54774 0.56191 0.60148 Eigenvalues --- 0.64954 0.68087 1.30066 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.57598854D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42237 0.57763 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 0.00000 1.93274 A19 1.91822 0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A21 1.91252 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 -0.00000 0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 0.00000 1.90672 A26 1.92538 0.00000 -0.00000 0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88991 0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 -0.00000 0.00000 -0.00000 1.89983 A37 1.89910 0.00000 -0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 -0.00000 -0.00000 -0.00000 2.15802 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 -0.00000 0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 0.00000 2.08176 A51 2.10522 -0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09821 0.00000 -0.00000 0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.670019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947541 6.664975 2 9 0 -2.011435 10.803160 2.889713 3 9 0 2.350526 9.529336 -0.057317 4 8 0 1.107024 8.410685 4.442315 5 7 0 1.134134 11.170775 5.057473 6 7 0 2.182760 10.901523 5.860788 7 7 0 2.701586 12.555791 4.412616 8 7 0 -0.483077 7.355946 6.490680 9 7 0 3.712700 4.224893 12.039295 10 6 0 3.095456 11.756198 5.439158 11 6 0 1.462057 12.153114 4.199053 12 6 0 -0.086757 10.392971 5.137945 13 6 0 -0.044986 9.172823 4.182739 14 6 0 -1.330250 8.307985 4.366146 15 6 0 -1.303598 7.079403 3.446991 16 6 0 -1.463265 7.860868 5.798777 17 6 0 -2.194696 7.255983 8.035859 18 6 0 -0.876004 7.013151 7.769685 19 6 0 2.938081 4.698199 11.320445 20 6 0 0.107469 6.424419 8.696817 21 6 0 -0.142989 6.371979 10.074298 22 6 0 0.779606 5.803763 10.938390 23 6 0 1.975763 5.285695 10.427637 24 6 0 2.242393 5.340177 9.055296 25 6 0 1.310161 5.907482 8.199260 26 6 0 0.061126 9.664452 2.744143 27 6 0 1.175343 9.353116 1.965872 28 6 0 1.265917 9.842406 0.671862 29 6 0 0.286742 10.640930 0.103436 30 6 0 -0.829753 10.957568 0.870872 31 6 0 -0.920159 10.467489 2.162851 32 1 0 4.075912 11.809004 5.890725 33 1 0 0.774321 12.537262 3.458024 34 1 0 0.973662 7.975163 5.303821 35 1 0 -2.195494 8.928286 4.118791 36 1 0 -2.751208 7.051497 8.938421 37 1 0 -1.057077 6.792536 10.479359 38 1 0 0.584404 5.766299 12.004025 39 1 0 3.171373 4.937409 8.667827 40 1 0 1.505794 5.947169 7.133994 41 1 0 1.965636 8.736291 2.373690 42 1 0 0.400121 11.002533 -0.911409 43 1 0 -1.629010 11.578384 0.483642 44 1 0 -0.935048 11.038170 4.903733 45 1 0 -0.171278 10.052957 6.171623 46 1 0 -0.415682 6.478948 3.655584 47 1 0 -2.191476 6.465239 3.611224 48 1 0 -1.283136 7.386036 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828327 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226026 4.800454 0.000000 5 N 5.455291 3.837829 5.507722 2.827941 0.000000 6 N 5.987659 5.140840 6.077418 3.061625 1.348120 7 N 7.641804 5.253905 5.409525 4.441330 2.188839 8 N 2.555507 5.214032 7.458497 2.799410 4.384332 9 N 9.343822 12.639390 13.278578 9.056738 10.180379 10 C 7.260438 5.786907 5.977045 4.017464 2.082112 11 C 6.584008 3.949924 5.078413 3.767094 1.345142 12 C 4.072468 2.987840 5.803185 2.416293 1.449838 13 C 4.022175 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723286 3.831183 5.624497 2.928153 5.027475 16 C 1.734116 4.173755 7.184888 2.957816 4.272177 17 C 1.716956 6.252909 9.556498 5.014803 5.939485 18 C 2.539531 6.282317 8.831967 4.117875 5.355613 19 C 8.188708 11.525863 12.374917 8.027702 9.185493 20 C 3.984514 7.575328 9.555452 4.800536 6.068505 21 C 4.696659 8.645503 10.901199 6.118668 7.058897 22 C 6.071681 9.877504 11.715513 7.007299 7.969673 23 C 6.755360 10.156794 11.317384 6.807668 8.011315 24 C 6.293535 9.271120 10.029978 5.656561 7.155886 25 C 4.977567 7.949337 9.075860 4.519062 6.132215 26 C 5.240834 2.369252 3.620467 2.355764 2.961731 27 C 6.417436 3.621003 2.346359 2.650587 3.586583 28 C 7.575754 4.072216 1.343909 4.036258 4.584268 29 C 7.801876 3.615422 2.349614 4.946991 5.053839 30 C 6.868977 2.344341 3.607707 4.795093 4.629248 31 C 5.549113 1.353472 4.062838 3.679113 3.618504 32 H 8.065811 6.861020 6.599473 4.739278 3.123412 33 H 6.731864 3.330244 4.887705 4.255368 2.134242 34 H 4.165475 4.768258 5.749174 0.974504 3.209108 35 H 2.834440 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156055 10.634410 6.078513 6.864845 37 H 4.417724 8.637051 11.407163 6.614201 7.305288 38 H 6.771091 10.732149 12.757570 8.027787 8.818454 39 H 7.120634 9.729088 9.893822 5.846379 7.485977 40 H 4.918537 7.346120 8.078393 3.670568 5.633483 41 H 6.582491 4.511688 2.585895 2.263282 3.717633 42 H 8.834335 4.505982 2.589182 5.989970 6.016198 43 H 7.291883 2.556638 4.508652 5.761188 5.359202 44 H 4.094721 2.295674 6.138696 3.359560 2.079119 45 H 3.531310 3.836655 6.740428 2.705849 2.048157 46 H 4.207407 4.672451 5.544583 2.582477 5.136191 47 H 3.481083 4.401199 6.593683 3.918619 5.940823 48 H 4.619251 3.528191 4.881581 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441957 0.000000 9 N 9.224535 11.339861 7.628576 0.000000 10 C 1.319566 1.359512 5.768346 10.033113 0.000000 11 C 2.201648 1.320678 5.661088 11.375037 2.088874 12 C 2.435536 3.602604 3.348205 10.005483 3.474997 13 C 3.281327 4.363596 2.969773 10.016371 4.256148 14 C 4.615369 5.856767 2.477443 10.048890 5.712128 15 C 5.708739 6.853083 3.164454 10.350804 6.722560 16 C 4.747939 6.427264 1.301709 8.885663 6.007068 17 C 6.097788 8.073997 2.308075 7.753214 7.414883 18 C 5.302770 7.402022 1.381215 6.860040 6.610624 19 C 8.298168 10.464979 6.488033 1.157928 9.188561 20 C 5.691603 7.916915 2.466481 5.385886 6.925913 21 C 6.609050 8.853575 3.731779 4.830894 7.807808 22 C 7.330623 9.584864 4.877065 3.508256 8.428297 23 C 7.241304 9.463699 5.082466 2.596092 8.246577 24 C 6.413814 8.592464 4.250737 3.508548 7.414142 25 C 5.583039 7.776551 2.869320 4.832098 6.709166 26 C 3.968016 4.256251 4.434174 11.372012 4.565706 27 C 4.310780 4.309651 5.216601 11.584934 4.639542 28 C 5.374689 4.839095 6.565066 12.913625 5.453158 29 C 6.067116 5.297848 7.223616 13.977391 6.132098 30 C 5.829034 5.250582 6.683869 13.809289 6.075715 31 C 4.846776 4.747577 5.348163 12.568912 5.340424 32 H 2.099629 2.152039 6.401097 9.770137 1.080738 33 H 3.229956 2.150799 6.133847 12.303161 3.150019 34 H 3.214921 4.976155 1.978421 8.181288 4.337805 35 H 5.108555 6.101354 3.321217 10.943630 6.142851 36 H 6.974135 8.972911 3.350902 7.706310 8.280250 37 H 6.979364 9.173224 4.068965 5.637106 8.202750 38 H 8.164840 10.402363 5.836391 3.487609 9.234811 39 H 6.665395 8.738837 4.893291 3.488196 7.544929 40 H 5.159938 7.246358 2.520736 5.647889 6.256542 41 H 4.110380 4.391744 4.985093 10.808740 4.448981 42 H 7.003618 6.004548 8.298708 14.987672 6.939925 43 H 6.625816 5.928425 7.431464 14.701728 6.849040 44 H 3.264254 3.971080 4.035028 10.905895 4.128827 45 H 2.521543 4.196622 2.733658 9.136804 3.756207 46 H 5.583368 6.871570 2.968406 9.613059 6.584724 47 H 6.623828 7.853604 3.464571 10.531421 7.699821 48 H 6.029620 6.830794 4.169452 11.308845 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956859 2.518793 1.506664 2.483360 17 C 7.216288 4.762562 4.810619 3.914175 4.677920 18 C 6.680955 4.355703 4.268601 3.669743 4.344296 19 C 10.414827 8.933274 8.936878 8.922526 9.254904 20 C 7.408288 5.334106 5.287141 4.936554 5.475471 21 C 8.397392 6.367034 6.524170 6.143346 6.765254 22 C 9.284323 7.446917 7.594033 7.342820 7.879597 23 C 9.285504 7.636694 7.628363 7.536950 7.918396 24 C 8.402865 6.804506 6.607805 6.599984 6.859449 25 C 7.418399 5.607373 5.350823 5.237074 5.548800 26 C 3.205123 2.506571 1.523981 2.531171 3.006484 27 C 3.592950 3.568787 2.536969 3.623757 3.675409 28 C 4.221247 4.698802 3.806976 4.768885 4.683794 29 C 4.521299 5.054430 4.348114 5.121328 5.137414 30 C 4.214085 4.367920 3.843129 4.414491 4.679859 31 C 3.558428 3.090517 2.553829 3.112257 3.643511 32 H 3.132476 4.460902 5.181550 6.618766 7.568360 33 H 1.081515 2.856847 3.537786 4.810477 5.840042 34 H 4.349059 2.645335 1.931024 2.509584 3.071825 35 H 4.876847 2.762381 2.165311 1.092980 2.159899 36 H 8.138778 5.719122 5.868574 4.950109 5.679098 37 H 8.632733 6.514243 6.807167 6.304172 7.042533 38 H 10.123204 8.306599 8.554124 8.274252 8.860678 39 H 8.657835 7.269019 6.956990 7.080244 7.202127 40 H 6.865096 5.126947 4.638929 4.612762 4.771648 41 H 3.906434 3.820735 2.739676 3.875074 3.819050 42 H 5.344939 6.099451 5.431050 6.173116 6.106493 43 H 4.867165 5.044431 4.688196 5.085136 5.397052 44 H 2.736017 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765482 4.189008 46 H 6.001452 4.198233 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758792 10.319569 6.777484 27 C 4.886739 7.252576 6.585416 10.596392 7.417764 28 C 6.136789 8.537790 7.935464 11.943673 8.799121 29 C 6.574814 8.974337 8.560615 12.967920 9.573782 30 C 5.854497 8.179354 7.946961 12.750288 9.092482 31 C 4.506595 6.813989 6.585666 11.490530 7.752106 32 H 6.802846 8.040654 7.145080 9.018872 7.253719 33 H 5.688108 7.593651 7.199292 11.311518 8.078149 34 H 2.489309 4.244966 3.229120 7.127216 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734896 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180518 6.337263 9.863887 6.984230 42 H 7.639951 10.041081 9.638727 13.993003 10.647195 43 H 6.488302 8.720042 8.631037 13.624668 9.850632 44 H 3.342957 5.069700 4.941452 9.816850 6.063086 45 H 2.571672 3.923347 3.505833 8.053069 4.429513 46 H 2.756884 4.791188 4.174098 8.553881 5.068598 47 H 2.695081 4.494739 4.395847 9.426923 5.581225 48 H 3.437678 5.711749 5.399167 10.229299 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086629 9.048504 7.955371 6.740416 27 C 8.739093 9.657152 9.422634 8.215972 7.123600 28 C 10.121002 11.043040 10.790858 9.565852 8.493956 29 C 10.854801 11.875914 11.752466 10.585762 9.433731 30 C 10.305451 11.423951 11.461798 10.391244 9.153571 31 C 8.942494 10.082145 10.175659 9.154063 7.887093 32 H 8.053735 8.509257 8.218743 7.431152 6.914236 33 H 9.089953 10.064587 10.129372 9.234865 8.168257 34 H 5.155052 6.041606 5.872898 4.756722 3.573808 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924853 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326803 9.130196 8.762008 7.500270 6.509153 42 H 11.934101 12.945615 12.796048 11.609972 10.478168 43 H 11.013428 12.183983 12.307533 11.286109 10.016417 44 H 7.009667 8.170443 8.489835 7.732964 6.498108 45 H 5.364818 6.456152 6.741678 6.029235 4.846745 46 H 6.425394 7.411062 7.280354 6.125279 4.893883 47 H 6.780585 7.934245 8.075932 7.110758 5.798502 48 H 7.825678 8.926521 8.915928 7.805356 6.523529 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533406 5.463438 6.245007 7.015334 7.070319 33 H 3.044883 3.539226 3.907252 3.884208 3.429554 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969739 5.021726 4.065983 36 H 7.287375 8.326565 9.605335 10.008503 9.167046 37 H 8.326575 9.166228 10.530195 11.147905 10.474836 38 H 10.060558 10.676093 12.062214 12.863695 12.365120 39 H 8.191985 8.270357 9.572106 10.686442 10.632207 40 H 5.930940 6.198318 7.549143 8.540856 8.353776 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969248 4.035041 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347463 3.694229 4.800335 5.516634 5.290001 47 H 4.007619 4.731013 5.656736 5.990203 5.435516 48 H 2.667858 3.178202 3.938756 4.281079 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376319 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966563 4.925388 0.000000 35 H 2.796664 7.125224 4.720289 3.515151 0.000000 36 H 7.805773 8.861822 8.518082 5.285653 5.201921 37 H 9.093313 8.518691 9.255001 5.684075 6.805457 38 H 11.009705 9.277787 10.904867 7.065645 8.938842 39 H 9.467690 7.466546 9.520802 5.037304 8.088516 40 H 7.143585 6.520148 7.581367 2.783067 5.628325 41 H 3.371842 5.124877 4.128243 3.185749 4.516332 42 H 3.388286 7.773729 4.646221 6.937074 6.028485 43 H 2.134549 7.863579 3.942385 6.556769 4.534119 44 H 2.799703 5.165081 2.694308 3.631150 2.580013 45 H 4.099136 4.604479 3.798624 2.526103 3.094585 46 H 4.288498 7.319820 6.177241 2.624046 3.062932 47 H 4.442076 8.545882 6.759355 3.893950 2.514804 48 H 3.111718 7.776596 5.647138 3.725485 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257291 8.866615 10.172119 7.449931 5.536349 42 H 11.070714 12.230990 13.937737 11.671647 9.565967 43 H 9.655844 11.097109 13.091935 11.581327 9.260927 44 H 5.955729 7.009130 8.973042 8.261379 6.070425 45 H 4.829076 5.474631 7.277596 6.600999 4.538306 46 H 5.804382 6.861023 8.438275 6.353415 4.009263 47 H 5.388509 6.968879 8.867532 7.527526 5.133041 48 H 6.710704 8.105460 9.918227 8.070867 5.680700 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966559 4.506731 0.000000 45 H 4.552396 7.169207 6.066716 1.778070 0.000000 46 H 3.522716 6.479644 6.126797 4.755431 4.377639 47 H 4.895993 6.910688 6.020165 4.915373 4.848563 48 H 3.518287 5.183629 4.622047 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924392519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000004 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1443 955. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3267 1980. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000039 -0.000002971 -0.000001232 2 9 -0.000001006 -0.000001302 -0.000000256 3 9 0.000001030 0.000002879 0.000000885 4 8 0.000000407 0.000000830 0.000000244 5 7 -0.000002019 0.000000705 0.000000915 6 7 -0.000002058 0.000001381 0.000001092 7 7 -0.000002879 0.000002216 0.000001738 8 7 0.000000604 -0.000000861 -0.000000539 9 7 0.000001295 0.000001253 0.000000171 10 6 -0.000002624 0.000002219 0.000001649 11 6 -0.000002545 0.000001212 0.000001219 12 6 -0.000001420 -0.000000239 0.000000288 13 6 -0.000000071 -0.000000020 0.000000001 14 6 0.000000547 -0.000001085 -0.000000626 15 6 0.000001850 -0.000000882 -0.000000868 16 6 0.000000450 -0.000001528 -0.000000762 17 6 0.000000154 -0.000002659 -0.000001128 18 6 0.000000451 -0.000001501 -0.000000754 19 6 0.000001102 0.000000786 -0.000000044 20 6 0.000000621 -0.000000924 -0.000000569 21 6 0.000000203 -0.000001458 -0.000000625 22 6 0.000000375 -0.000000920 -0.000000469 23 6 0.000000978 0.000000203 -0.000000168 24 6 0.000001392 0.000000761 -0.000000066 25 6 0.000001211 0.000000176 -0.000000276 26 6 -0.000000009 0.000000415 0.000000131 27 6 0.000000433 0.000001485 0.000000500 28 6 0.000000531 0.000001840 0.000000632 29 6 0.000000081 0.000001180 0.000000461 30 6 -0.000000439 0.000000118 0.000000173 31 6 -0.000000391 -0.000000316 0.000000034 32 1 -0.000002810 0.000002930 0.000001987 33 1 -0.000002594 0.000000828 0.000001063 34 1 0.000000507 0.000000566 0.000000069 35 1 0.000000116 -0.000001759 -0.000000743 36 1 0.000000025 -0.000003305 -0.000001371 37 1 -0.000000296 -0.000002294 -0.000000859 38 1 0.000000034 -0.000001305 -0.000000555 39 1 0.000001849 0.000001594 0.000000133 40 1 0.000001540 0.000000588 -0.000000190 41 1 0.000000852 0.000002017 0.000000587 42 1 0.000000123 0.000001505 0.000000583 43 1 -0.000000815 -0.000000447 0.000000035 44 1 -0.000001837 -0.000000915 0.000000162 45 1 -0.000001478 -0.000000567 0.000000171 46 1 0.000002251 -0.000000193 -0.000000721 47 1 0.000002291 -0.000001621 -0.000001312 48 1 0.000001949 -0.000000619 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000047 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 103 DE= 3.64D-12 DEPred=-1.67D-11 R=-2.18D-01 Trust test=-2.18D-01 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 1 Eigenvalues --- 0.00168 0.00199 0.00229 0.00461 0.00695 Eigenvalues --- 0.00747 0.00877 0.01054 0.01346 0.01628 Eigenvalues --- 0.01662 0.01738 0.01878 0.01978 0.02104 Eigenvalues --- 0.02129 0.02150 0.02155 0.02182 0.02197 Eigenvalues --- 0.02208 0.02209 0.02213 0.02234 0.02248 Eigenvalues --- 0.02261 0.02270 0.02277 0.02353 0.02379 Eigenvalues --- 0.02490 0.02680 0.03270 0.04329 0.04576 Eigenvalues --- 0.05003 0.05163 0.05313 0.05497 0.05570 Eigenvalues --- 0.05668 0.06024 0.06689 0.06948 0.07969 Eigenvalues --- 0.08496 0.08614 0.08746 0.09553 0.12533 Eigenvalues --- 0.14193 0.15324 0.15760 0.15907 0.15950 Eigenvalues --- 0.15972 0.15989 0.15992 0.16002 0.16007 Eigenvalues --- 0.16025 0.16029 0.16230 0.17701 0.18187 Eigenvalues --- 0.18619 0.19914 0.21472 0.21934 0.22047 Eigenvalues --- 0.22439 0.22961 0.22980 0.23575 0.23722 Eigenvalues --- 0.24192 0.24543 0.24715 0.24850 0.24955 Eigenvalues --- 0.25078 0.25314 0.25911 0.26147 0.28111 Eigenvalues --- 0.29365 0.30098 0.30374 0.30607 0.31709 Eigenvalues --- 0.33363 0.33946 0.34350 0.34542 0.34569 Eigenvalues --- 0.34628 0.34684 0.34901 0.35280 0.35478 Eigenvalues --- 0.35491 0.35529 0.35563 0.35577 0.35592 Eigenvalues --- 0.35762 0.35994 0.36166 0.37002 0.37866 Eigenvalues --- 0.38991 0.39317 0.40266 0.42164 0.42504 Eigenvalues --- 0.42697 0.43500 0.45417 0.45750 0.45843 Eigenvalues --- 0.46737 0.46886 0.47151 0.47551 0.47979 Eigenvalues --- 0.48170 0.49507 0.50104 0.51277 0.52663 Eigenvalues --- 0.53459 0.53865 0.54756 0.56113 0.60189 Eigenvalues --- 0.64953 0.68235 1.30135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.24806728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67603773D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.266066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947513 6.664961 2 9 0 -2.011424 10.803176 2.889732 3 9 0 2.350515 9.529338 -0.057325 4 8 0 1.107020 8.410662 4.442303 5 7 0 1.134148 11.170754 5.057476 6 7 0 2.182787 10.901483 5.860768 7 7 0 2.701591 12.555782 4.412623 8 7 0 -0.483082 7.355939 6.490674 9 7 0 3.712714 4.224956 12.039314 10 6 0 3.095476 11.756167 5.439143 11 6 0 1.462057 12.153112 4.199073 12 6 0 -0.086745 10.392951 5.137951 13 6 0 -0.044985 9.172810 4.182737 14 6 0 -1.330255 8.307981 4.366141 15 6 0 -1.303614 7.079405 3.446978 16 6 0 -1.463272 7.860856 5.798769 17 6 0 -2.194707 7.255957 8.035846 18 6 0 -0.876012 7.013137 7.769677 19 6 0 2.938091 4.698247 11.320459 20 6 0 0.107464 6.424418 8.696814 21 6 0 -0.143002 6.371973 10.074294 22 6 0 0.779599 5.803773 10.938391 23 6 0 1.975767 5.285725 10.427645 24 6 0 2.242403 5.340210 9.055305 25 6 0 1.310167 5.907500 8.199264 26 6 0 0.061126 9.664450 2.744144 27 6 0 1.175338 9.353111 1.965867 28 6 0 1.265911 9.842411 0.671860 29 6 0 0.286742 10.640950 0.103445 30 6 0 -0.829748 10.957590 0.870888 31 6 0 -0.920155 10.467501 2.162862 32 1 0 4.075940 11.808961 5.890694 33 1 0 0.774309 12.537278 3.458064 34 1 0 0.973658 7.975141 5.303810 35 1 0 -2.195495 8.928291 4.118791 36 1 0 -2.751221 7.051465 8.938406 37 1 0 -1.057098 6.792515 10.479349 38 1 0 0.584391 5.766307 12.004024 39 1 0 3.171393 4.937457 8.667842 40 1 0 1.505805 5.947189 7.133999 41 1 0 1.965627 8.736276 2.373676 42 1 0 0.400120 11.002560 -0.911397 43 1 0 -1.629001 11.578418 0.483666 44 1 0 -0.935035 11.038155 4.903750 45 1 0 -0.171260 10.052930 6.171627 46 1 0 -0.415703 6.478940 3.655566 47 1 0 -2.191497 6.465247 3.611207 48 1 0 -1.283151 7.386045 2.398807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660499 4.226026 4.800455 0.000000 5 N 5.455308 3.837818 5.507720 2.827947 0.000000 6 N 5.987686 5.140829 6.077396 3.061619 1.348121 7 N 7.641820 5.253887 5.409533 4.441346 2.188839 8 N 2.555507 5.214025 7.458501 2.799409 4.384325 9 N 9.343823 12.639366 13.278582 9.056729 10.180333 10 C 7.260463 5.786892 5.977030 4.017469 2.082112 11 C 6.584020 3.949908 5.078432 3.767114 1.345142 12 C 4.072482 2.987836 5.803185 2.416293 1.449838 13 C 4.022181 2.863011 4.882997 1.405476 2.479375 14 C 2.842632 2.978216 5.882757 2.440626 3.840142 15 C 3.723276 3.831186 5.624497 2.928152 5.027477 16 C 1.734116 4.173753 7.184890 2.957818 4.272180 17 C 1.716956 6.252907 9.556501 5.014807 5.939494 18 C 2.539531 6.282310 8.831971 4.117877 5.355610 19 C 8.188709 11.525841 12.374921 8.027694 9.185451 20 C 3.984514 7.575316 9.555457 4.800535 6.068489 21 C 4.696657 8.645489 10.901205 6.118670 7.058885 22 C 6.071680 9.877487 11.715519 7.007298 7.969652 23 C 6.755360 10.156775 11.317388 6.807662 8.011279 24 C 6.293536 9.271102 10.029981 5.656550 7.155845 25 C 4.977569 7.949323 9.075863 4.519053 6.132182 26 C 5.240837 2.369252 3.620467 2.355764 2.961728 27 C 6.417439 3.621004 2.346359 2.650587 3.586582 28 C 7.575756 4.072216 1.343909 4.036259 4.584264 29 C 7.801878 3.615422 2.349614 4.946992 5.053832 30 C 6.868979 2.344341 3.607707 4.795093 4.629238 31 C 5.549116 1.353472 4.062839 3.679113 3.618496 32 H 8.065840 6.861004 6.599447 4.739278 3.123412 33 H 6.731868 3.330229 4.887748 4.255394 2.134242 34 H 4.165481 4.768257 5.749176 0.974504 3.209109 35 H 2.834442 2.249369 6.202210 3.358453 4.122655 36 H 2.452820 7.156053 10.634412 6.078518 6.864856 37 H 4.417721 8.637039 11.407170 6.614207 7.305289 38 H 6.771089 10.732131 12.757576 8.027788 8.818436 39 H 7.120636 9.729070 9.893824 5.846364 7.485927 40 H 4.918539 7.346109 8.078395 3.670552 5.633445 41 H 6.582493 4.511688 2.585895 2.263283 3.717637 42 H 8.834336 4.505983 2.589182 5.989971 6.016189 43 H 7.291885 2.556638 4.508652 5.761189 5.359190 44 H 4.094731 2.295669 6.138699 3.359560 2.079117 45 H 3.531331 3.836654 6.740426 2.705847 2.048158 46 H 4.207396 4.672455 5.544587 2.582477 5.136195 47 H 3.481068 4.401201 6.593683 3.918619 5.940825 48 H 4.619243 3.528197 4.881579 3.307360 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441957 0.000000 9 N 9.224485 11.339816 7.628575 0.000000 10 C 1.319566 1.359512 5.768346 10.033064 0.000000 11 C 2.201648 1.320677 5.661084 11.374994 2.088874 12 C 2.435538 3.602603 3.348192 10.005441 3.474997 13 C 3.281321 4.363602 2.969769 10.016355 4.256147 14 C 4.615368 5.856769 2.477443 10.048891 5.712129 15 C 5.708735 6.853090 3.164464 10.350829 6.722561 16 C 4.747947 6.427270 1.301709 8.885663 6.007076 17 C 6.097809 8.074008 2.308075 7.753215 7.414904 18 C 5.302775 7.402024 1.381215 6.860040 6.610631 19 C 8.298123 10.464941 6.488033 1.157928 9.188519 20 C 5.691593 7.916906 2.466481 5.385886 6.925907 21 C 6.609050 8.853570 3.731779 4.830893 7.807811 22 C 7.330609 9.584848 4.877065 3.508256 8.428286 23 C 7.241268 9.463669 5.082466 2.596092 8.246546 24 C 6.413765 8.592429 4.250737 3.508548 7.414100 25 C 5.583001 7.776526 2.869320 4.832098 6.709136 26 C 3.968002 4.256251 4.434172 11.372000 4.565696 27 C 4.310762 4.309659 5.216602 11.584929 4.639532 28 C 5.374668 4.839097 6.565068 12.913622 5.453142 29 C 6.067094 5.297838 7.223616 13.977383 6.132077 30 C 5.829015 5.250567 6.683866 13.809274 6.075694 31 C 4.846761 4.747565 5.348159 12.568895 5.340409 32 H 2.099629 2.152039 6.401099 9.770086 1.080738 33 H 3.229956 2.150799 6.133843 12.303120 3.150019 34 H 3.214914 4.976167 1.978422 8.181279 4.337809 35 H 5.108554 6.101350 3.321216 10.943627 6.142848 36 H 6.974161 8.972924 3.350902 7.706312 8.280274 37 H 6.979382 9.173230 4.068964 5.637106 8.202768 38 H 8.164833 10.402349 5.836391 3.487609 9.234806 39 H 6.665329 8.738791 4.893292 3.488195 7.544871 40 H 5.159888 7.246329 2.520737 5.647889 6.256502 41 H 4.110364 4.391762 4.985096 10.808741 4.448977 42 H 7.003595 6.004536 8.298708 14.987665 6.939901 43 H 6.625798 5.928403 7.431460 14.701711 6.849017 44 H 3.264257 3.971075 4.035010 10.905848 4.128826 45 H 2.521549 4.196622 2.733640 9.136754 3.756210 46 H 5.583364 6.871583 2.968418 9.613090 6.584729 47 H 6.623826 7.853610 3.464585 10.531458 7.699823 48 H 6.029610 6.830797 4.169459 11.308869 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339707 1.550136 0.000000 14 C 4.754992 2.547373 1.559963 0.000000 15 C 5.827271 3.914045 2.551046 1.534591 0.000000 16 C 5.435075 2.956858 2.518794 1.506664 2.483360 17 C 7.216292 4.762565 4.810621 3.914175 4.677919 18 C 6.680952 4.355694 4.268599 3.669743 4.344302 19 C 10.414789 8.933235 8.936864 8.922527 9.254927 20 C 7.408275 5.334086 5.287135 4.936554 5.475484 21 C 8.397380 6.367017 6.524166 6.143346 6.765264 22 C 9.284302 7.446892 7.594025 7.342820 7.879612 23 C 9.285473 7.636660 7.628351 7.536951 7.918417 24 C 8.402831 6.804468 6.607791 6.599986 6.859473 25 C 7.418374 5.607341 5.350811 5.237076 5.548823 26 C 3.205132 2.506570 1.523981 2.531170 3.006485 27 C 3.592969 3.568787 2.536969 3.623756 3.675409 28 C 4.221261 4.698802 3.806976 4.768885 4.683795 29 C 4.521302 5.054429 4.348114 5.121328 5.137416 30 C 4.214079 4.367917 3.843128 4.414491 4.679862 31 C 3.558423 3.090515 2.553828 3.112258 3.643513 32 H 3.132475 4.460902 5.181547 6.618766 7.568359 33 H 1.081515 2.856846 3.537801 4.810483 5.840057 34 H 4.349071 2.645330 1.931023 2.509586 3.071829 35 H 4.876844 2.762380 2.165311 1.092980 2.159899 36 H 8.138783 5.719127 5.868578 4.950109 5.679095 37 H 8.632729 6.514235 6.807166 6.304171 7.042537 38 H 10.123183 8.306577 8.554117 8.274251 8.860690 39 H 8.657794 7.268976 6.956973 7.080247 7.202156 40 H 6.865070 5.126911 4.638915 4.612766 4.771674 41 H 3.906460 3.820736 2.739676 3.875073 3.819049 42 H 5.344941 6.099449 5.431050 6.173116 6.106496 43 H 4.867152 5.044428 4.688195 5.085137 5.397056 44 H 2.736009 1.091208 2.188963 2.810529 4.234352 45 H 3.312017 1.091441 2.178587 2.765483 4.189009 46 H 6.001467 4.198233 2.769888 2.164881 1.091995 47 H 6.785710 4.710391 3.502151 2.169639 1.092015 48 H 5.788096 4.239785 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715930 3.024267 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195707 4.263963 1.438164 2.789794 24 C 5.539920 4.939365 3.765108 2.454999 2.421154 25 C 4.155712 3.758881 2.487239 3.722135 1.400448 26 C 3.861020 6.236323 5.758791 10.319558 6.777480 27 C 4.886740 7.252579 6.585418 10.596389 7.417765 28 C 6.136790 8.537792 7.935466 11.943670 8.799122 29 C 6.574814 8.974338 8.560615 12.967913 9.573780 30 C 5.854496 8.179354 7.946958 12.750276 9.092477 31 C 4.506594 6.813988 6.585663 11.490515 7.752099 32 H 6.802856 8.040680 7.145091 9.018830 7.253717 33 H 5.688109 7.593648 7.199284 11.311481 8.078133 34 H 2.489312 4.244972 3.229123 7.127208 3.829819 35 H 2.120823 4.259110 4.328720 9.803621 5.703621 36 H 3.488731 1.079879 2.209933 6.601521 2.936602 37 H 4.818108 2.734893 2.724663 4.588568 2.160818 38 H 6.861869 5.068420 4.649415 2.673558 3.405615 39 H 6.185302 5.879616 4.636446 2.673580 3.405811 40 H 3.776292 4.027405 2.685774 4.597581 2.150696 41 H 4.924934 7.180522 6.337267 9.863888 6.984234 42 H 7.639952 10.041081 9.638727 13.992997 10.647194 43 H 6.488301 8.720040 8.631033 13.624653 9.850625 44 H 3.342952 5.069697 4.941437 9.816807 6.063061 45 H 2.571674 3.923354 3.505821 8.053022 4.429487 46 H 2.756884 4.791186 4.174106 8.553911 5.068615 47 H 2.695082 4.494737 4.395857 9.426958 5.581244 48 H 3.437678 5.711748 5.399173 10.229321 6.520998 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038232 9.086623 9.048495 7.955362 6.740409 27 C 8.739095 9.657153 9.422632 8.215969 7.123598 28 C 10.121004 11.043040 10.790858 9.565851 8.493956 29 C 10.854799 11.875910 11.752461 10.585757 9.433728 30 C 10.305444 11.423942 11.461787 10.391235 9.153564 31 C 8.942486 10.082134 10.175647 9.154052 7.887084 32 H 8.053745 8.509253 8.218714 7.431108 6.914206 33 H 9.089936 10.064561 10.129342 9.234836 8.168235 34 H 5.155055 6.041606 5.872892 4.756711 3.573798 35 H 6.798198 8.069742 8.394602 7.545756 6.169692 36 H 2.924852 4.245393 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326810 9.130201 8.762010 7.500270 6.509153 42 H 11.934099 12.945612 12.796044 11.609969 10.478166 43 H 11.013419 12.183971 12.307520 11.286098 10.016410 44 H 7.009643 8.170411 8.489796 7.732924 6.498075 45 H 5.364797 6.456121 6.741636 6.029188 4.846703 46 H 6.425409 7.411082 7.280381 6.125310 4.893911 47 H 6.780599 7.934267 8.075964 7.110794 5.798535 48 H 7.825687 8.926534 8.915947 7.805379 6.523549 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533393 5.463420 6.244983 7.015307 7.070294 33 H 3.044906 3.539265 3.907289 3.884231 3.429562 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742977 4.022197 4.969736 5.021723 4.065981 36 H 7.287377 8.326568 9.605337 10.008504 9.167045 37 H 8.326575 9.166232 10.530198 11.147903 10.474831 38 H 10.060552 10.676094 12.062215 12.863690 12.365110 39 H 8.191973 8.270351 9.572103 10.686437 10.632198 40 H 5.930932 6.198314 7.549142 8.540854 8.353771 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746507 3.990514 4.917606 4.969249 4.035040 45 H 3.457248 4.471185 5.688340 6.113785 5.417551 46 H 3.347466 3.694232 4.800339 5.516640 5.290007 47 H 4.007619 4.731012 5.656736 5.990205 5.435518 48 H 2.667858 3.178199 3.938755 4.281081 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376300 0.000000 33 H 2.971991 4.165201 0.000000 34 H 4.434404 4.966565 4.925405 0.000000 35 H 2.796662 7.125222 4.720284 3.515152 0.000000 36 H 7.805773 8.861853 8.518077 5.285659 5.201922 37 H 9.093307 8.518719 9.254988 5.684082 6.805453 38 H 11.009694 9.277790 10.904840 7.065646 8.938837 39 H 9.467677 7.466480 9.520770 5.037288 8.088516 40 H 7.143578 6.520105 7.581349 2.783049 5.628327 41 H 3.371842 5.124864 4.128287 3.185751 4.516329 42 H 3.388286 7.773698 4.646243 6.937075 6.028483 43 H 2.134549 7.863552 3.942380 6.556769 4.534118 44 H 2.799702 5.165081 2.694296 3.631145 2.580009 45 H 4.099135 4.604484 3.798619 2.526095 3.094588 46 H 4.288502 7.319821 6.177264 2.624052 3.062932 47 H 4.442077 8.545883 6.759365 3.893956 2.514804 48 H 3.111721 7.776588 5.647156 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753691 4.298188 4.959724 2.479196 0.000000 41 H 8.257295 8.866624 10.172126 7.449928 5.536345 42 H 11.070714 12.230988 13.937733 11.671643 9.565967 43 H 9.655843 11.097100 13.091921 11.581316 9.260922 44 H 5.955727 7.009114 8.973012 8.261335 6.070391 45 H 4.829084 5.474622 7.277568 6.600946 4.538261 46 H 5.804379 6.861031 8.438293 6.353451 4.009296 47 H 5.388505 6.968884 8.867551 7.527569 5.133079 48 H 6.710702 8.105464 9.918239 8.070894 5.680724 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484837 5.966560 4.506729 0.000000 45 H 4.552395 7.169206 6.066714 1.778070 0.000000 46 H 3.522718 6.479649 6.126802 4.755429 4.377639 47 H 4.895992 6.910690 6.020168 4.915369 4.848565 48 H 3.518282 5.183632 4.622052 4.442278 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722496 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929924820 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000026 -0.000011 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3287. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3288 3009. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000050 -0.000002905 -0.000001149 2 9 -0.000001163 -0.000001280 -0.000000361 3 9 0.000001074 0.000002886 0.000000878 4 8 0.000000247 0.000000802 0.000000326 5 7 -0.000001691 0.000000555 0.000001021 6 7 -0.000002651 0.000001926 0.000001145 7 7 -0.000002708 0.000002769 0.000001705 8 7 0.000000715 -0.000000842 -0.000000652 9 7 0.000001305 0.000001162 0.000000174 10 6 -0.000002462 0.000001631 0.000001663 11 6 -0.000002797 0.000000662 0.000001071 12 6 -0.000001344 0.000000098 0.000000480 13 6 0.000000111 -0.000000033 -0.000000111 14 6 0.000000338 -0.000001126 -0.000000714 15 6 0.000001835 -0.000000888 -0.000000909 16 6 0.000000569 -0.000001520 -0.000000803 17 6 0.000000130 -0.000002609 -0.000001108 18 6 0.000000403 -0.000001490 -0.000000711 19 6 0.000001262 0.000000723 0.000000112 20 6 0.000000655 -0.000000935 -0.000000613 21 6 0.000000195 -0.000001336 -0.000000507 22 6 0.000000055 -0.000000797 -0.000000315 23 6 0.000000955 0.000000204 -0.000000253 24 6 0.000001473 0.000000708 -0.000000345 25 6 0.000001182 0.000000150 -0.000000370 26 6 0.000000086 0.000000506 0.000000038 27 6 0.000000124 0.000001604 0.000000747 28 6 0.000000686 0.000001763 0.000000624 29 6 -0.000000047 0.000001209 0.000000455 30 6 -0.000000610 0.000000137 0.000000238 31 6 0.000000051 -0.000000536 0.000000062 32 1 -0.000002776 0.000003007 0.000002014 33 1 -0.000002545 0.000000785 0.000000988 34 1 0.000000594 0.000000627 -0.000000034 35 1 0.000000118 -0.000001880 -0.000000690 36 1 0.000000011 -0.000003311 -0.000001378 37 1 -0.000000243 -0.000002281 -0.000000847 38 1 0.000000039 -0.000001294 -0.000000519 39 1 0.000001881 0.000001526 0.000000102 40 1 0.000001560 0.000000567 -0.000000151 41 1 0.000000881 0.000002041 0.000000575 42 1 0.000000121 0.000001499 0.000000527 43 1 -0.000000836 -0.000000464 -0.000000010 44 1 -0.000001751 -0.000001042 0.000000279 45 1 -0.000001524 -0.000000533 0.000000097 46 1 0.000002263 -0.000000204 -0.000000714 47 1 0.000002336 -0.000001590 -0.000001311 48 1 0.000001942 -0.000000649 -0.000000746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000119 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 104 DE= 6.18D-11 DEPred=-1.27D-11 R=-4.88D+00 Trust test=-4.88D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 1 Eigenvalues --- 0.00136 0.00189 0.00250 0.00396 0.00517 Eigenvalues --- 0.00729 0.00869 0.00992 0.01422 0.01646 Eigenvalues --- 0.01686 0.01845 0.01862 0.01981 0.02103 Eigenvalues --- 0.02131 0.02150 0.02155 0.02182 0.02199 Eigenvalues --- 0.02208 0.02209 0.02210 0.02234 0.02246 Eigenvalues --- 0.02266 0.02272 0.02292 0.02350 0.02381 Eigenvalues --- 0.02493 0.02784 0.03443 0.04413 0.04583 Eigenvalues --- 0.04939 0.05096 0.05169 0.05490 0.05579 Eigenvalues --- 0.05659 0.05988 0.06720 0.06915 0.07696 Eigenvalues --- 0.08096 0.08530 0.08769 0.09400 0.12569 Eigenvalues --- 0.14330 0.15285 0.15786 0.15907 0.15951 Eigenvalues --- 0.15984 0.15985 0.15990 0.16002 0.16007 Eigenvalues --- 0.16018 0.16032 0.16281 0.17678 0.18168 Eigenvalues --- 0.18644 0.19739 0.21302 0.21967 0.22092 Eigenvalues --- 0.22232 0.22924 0.22961 0.23525 0.23717 Eigenvalues --- 0.24167 0.24556 0.24703 0.24866 0.24945 Eigenvalues --- 0.25080 0.25310 0.25905 0.26111 0.27890 Eigenvalues --- 0.29282 0.30009 0.30403 0.30724 0.31766 Eigenvalues --- 0.33377 0.33897 0.34523 0.34577 0.34627 Eigenvalues --- 0.34686 0.34859 0.34921 0.35281 0.35477 Eigenvalues --- 0.35487 0.35498 0.35543 0.35581 0.35641 Eigenvalues --- 0.35775 0.35990 0.36168 0.36663 0.37914 Eigenvalues --- 0.38489 0.39310 0.40053 0.42332 0.42526 Eigenvalues --- 0.42809 0.43700 0.45558 0.45734 0.45841 Eigenvalues --- 0.46735 0.46920 0.47167 0.47508 0.47958 Eigenvalues --- 0.48181 0.49685 0.49925 0.50997 0.51621 Eigenvalues --- 0.53417 0.53908 0.54696 0.56038 0.60254 Eigenvalues --- 0.65159 0.68472 1.30016 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.01151136D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41061 0.58939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 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-0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.389461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947528 6.664971 2 9 0 -2.011433 10.803168 2.889716 3 9 0 2.350517 9.529328 -0.057323 4 8 0 1.107022 8.410683 4.442311 5 7 0 1.134140 11.170771 5.057473 6 7 0 2.182764 10.901517 5.860790 7 7 0 2.701598 12.555781 4.412616 8 7 0 -0.483076 7.355952 6.490681 9 7 0 3.712702 4.224903 12.039299 10 6 0 3.095464 11.756189 5.439161 11 6 0 1.462068 12.153108 4.199053 12 6 0 -0.086754 10.392971 5.137945 13 6 0 -0.044987 9.172823 4.182739 14 6 0 -1.330252 8.307989 4.366147 15 6 0 -1.303605 7.079408 3.446991 16 6 0 -1.463266 7.860869 5.798777 17 6 0 -2.194699 7.255971 8.035855 18 6 0 -0.876005 7.013149 7.769684 19 6 0 2.938083 4.698208 11.320449 20 6 0 0.107469 6.424422 8.696817 21 6 0 -0.142998 6.371966 10.074297 22 6 0 0.779599 5.803752 10.938389 23 6 0 1.975765 5.285703 10.427639 24 6 0 2.242403 5.340200 9.055301 25 6 0 1.310171 5.907503 8.199263 26 6 0 0.061124 9.664453 2.744142 27 6 0 1.175339 9.353113 1.965869 28 6 0 1.265911 9.842401 0.671859 29 6 0 0.286738 10.640930 0.103434 30 6 0 -0.829754 10.957571 0.870873 31 6 0 -0.920159 10.467493 2.162852 32 1 0 4.075919 11.808991 5.890729 33 1 0 0.774334 12.537257 3.458022 34 1 0 0.973662 7.975164 5.303819 35 1 0 -2.195496 8.928292 4.118795 36 1 0 -2.751213 7.051478 8.938414 37 1 0 -1.057093 6.792507 10.479356 38 1 0 0.584389 5.766276 12.004022 39 1 0 3.171391 4.937446 8.667834 40 1 0 1.505810 5.947202 7.134000 41 1 0 1.965630 8.736285 2.373685 42 1 0 0.400115 11.002531 -0.911411 43 1 0 -1.629010 11.578390 0.483644 44 1 0 -0.935042 11.038173 4.903735 45 1 0 -0.171275 10.052957 6.171623 46 1 0 -0.415690 6.478950 3.655580 47 1 0 -2.191484 6.465245 3.611224 48 1 0 -1.283145 7.386042 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828334 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660497 4.226026 4.800453 0.000000 5 N 5.455303 3.837829 5.507726 2.827940 0.000000 6 N 5.987669 5.140841 6.077426 3.061627 1.348120 7 N 7.641816 5.253907 5.409532 4.441328 2.188839 8 N 2.555507 5.214031 7.458497 2.799409 4.384327 9 N 9.343823 12.639389 13.278581 9.056740 10.180371 10 C 7.260449 5.786908 5.977055 4.017464 2.082112 11 C 6.584022 3.949925 5.078415 3.767092 1.345142 12 C 4.072480 2.987839 5.803186 2.416293 1.449838 13 C 4.022180 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978217 5.882756 2.440626 3.840141 15 C 3.723278 3.831183 5.624494 2.928153 5.027476 16 C 1.734116 4.173756 7.184887 2.957816 4.272178 17 C 1.716956 6.252914 9.556498 5.014806 5.939494 18 C 2.539531 6.282319 8.831967 4.117877 5.355613 19 C 8.188708 11.525862 12.374919 8.027703 9.185485 20 C 3.984514 7.575328 9.555452 4.800537 6.068502 21 C 4.696658 8.645508 10.901205 6.118675 7.058905 22 C 6.071681 9.877508 11.715519 7.007305 7.969678 23 C 6.755360 10.156793 11.317386 6.807669 8.011307 24 C 6.293536 9.271115 10.029974 5.656556 7.155867 25 C 4.977568 7.949332 9.075855 4.519056 6.132195 26 C 5.240837 2.369252 3.620467 2.355763 2.961732 27 C 6.417438 3.621003 2.346359 2.650586 3.586585 28 C 7.575755 4.072216 1.343909 4.036258 4.584271 29 C 7.801879 3.615422 2.349614 4.946991 5.053842 30 C 6.868981 2.344340 3.607707 4.795093 4.629250 31 C 5.549118 1.353472 4.062838 3.679113 3.618505 32 H 8.065821 6.861021 6.599485 4.739279 3.123412 33 H 6.731879 3.330245 4.887703 4.255364 2.134242 34 H 4.165478 4.768258 5.749174 0.974504 3.209103 35 H 2.834441 2.249372 6.202212 3.358453 4.122658 36 H 2.452820 7.156061 10.634410 6.078516 6.864856 37 H 4.417723 8.637059 11.407173 6.614211 7.305307 38 H 6.771090 10.732155 12.757578 8.027796 8.818466 39 H 7.120635 9.729080 9.893815 5.846369 7.485949 40 H 4.918538 7.346111 8.078383 3.670552 5.633451 41 H 6.582491 4.511687 2.585895 2.263281 3.717636 42 H 8.834337 4.505982 2.589182 5.989970 6.016201 43 H 7.291888 2.556638 4.508652 5.761188 5.359204 44 H 4.094736 2.295673 6.138697 3.359560 2.079119 45 H 3.531323 3.836653 6.740429 2.705850 2.048157 46 H 4.207399 4.672451 5.544579 2.582477 5.136191 47 H 3.481070 4.401200 6.593680 3.918619 5.940823 48 H 4.619244 3.528191 4.881578 3.307364 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480458 6.441951 0.000000 9 N 9.224524 11.339848 7.628576 0.000000 10 C 1.319566 1.359512 5.768339 10.033098 0.000000 11 C 2.201648 1.320678 5.661083 11.375027 2.088874 12 C 2.435536 3.602604 3.348201 10.005479 3.474997 13 C 3.281328 4.363596 2.969772 10.016370 4.256149 14 C 4.615369 5.856767 2.477443 10.048892 5.712128 15 C 5.708741 6.853083 3.164459 10.350811 6.722561 16 C 4.747939 6.427265 1.301709 8.885663 6.007067 17 C 6.097795 8.074006 2.308075 7.753214 7.414891 18 C 5.302768 7.402021 1.381215 6.860040 6.610622 19 C 8.298157 10.464967 6.488034 1.157928 9.188547 20 C 5.691598 7.916909 2.466481 5.385886 6.925906 21 C 6.609058 8.853583 3.731780 4.830894 7.807815 22 C 7.330627 9.584868 4.877067 3.508256 8.428300 23 C 7.241293 9.463687 5.082467 2.596092 8.246565 24 C 6.413790 8.592438 4.250737 3.508548 7.414114 25 C 5.583015 7.776527 2.869319 4.832098 6.709140 26 C 3.968020 4.256252 4.434173 11.372012 4.565709 27 C 4.310786 4.309655 5.216600 11.584935 4.639548 28 C 5.374696 4.839101 6.565066 12.913627 5.453166 29 C 6.067122 5.297854 7.223615 13.977392 6.132106 30 C 5.829038 5.250587 6.683868 13.809289 6.075720 31 C 4.846778 4.747580 5.348162 12.568912 5.340428 32 H 2.099629 2.152039 6.401089 9.770119 1.080738 33 H 3.229956 2.150799 6.133843 12.303152 3.150019 34 H 3.214917 4.976149 1.978421 8.181289 4.337800 35 H 5.108554 6.101355 3.321216 10.943630 6.142851 36 H 6.974145 8.972923 3.350902 7.706310 8.280260 37 H 6.979383 9.173245 4.068966 5.637106 8.202770 38 H 8.164852 10.402375 5.836393 3.487609 9.234823 39 H 6.665360 8.738799 4.893291 3.488196 7.544888 40 H 5.159900 7.246320 2.520735 5.647888 6.256501 41 H 4.110387 4.391747 4.985093 10.808743 4.448987 42 H 7.003624 6.004555 8.298707 14.987674 6.939933 43 H 6.625819 5.928430 7.431463 14.701728 6.849045 44 H 3.264253 3.971081 4.035025 10.905890 4.128827 45 H 2.521542 4.196621 2.733652 9.136800 3.756206 46 H 5.583369 6.871569 2.968412 9.613068 6.584725 47 H 6.623828 7.853604 3.464576 10.531428 7.699821 48 H 6.029622 6.830795 4.169456 11.308853 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518794 1.506664 2.483359 17 C 7.216297 4.762571 4.810623 3.914175 4.677916 18 C 6.680956 4.355705 4.268602 3.669743 4.344297 19 C 10.414818 8.933270 8.936878 8.922528 9.254911 20 C 7.408284 5.334105 5.287141 4.936554 5.475474 21 C 8.397401 6.367041 6.524176 6.143348 6.765255 22 C 9.284328 7.446922 7.594037 7.342822 7.879600 23 C 9.285496 7.636690 7.628363 7.536952 7.918402 24 C 8.402844 6.804494 6.607799 6.599984 6.859458 25 C 7.418378 5.607360 5.350817 5.237074 5.548809 26 C 3.205123 2.506571 1.523981 2.531171 3.006483 27 C 3.592951 3.568788 2.536968 3.623756 3.675407 28 C 4.221249 4.698804 3.806976 4.768884 4.683792 29 C 4.521302 5.054431 4.348115 5.121327 5.137411 30 C 4.214088 4.367920 3.843129 4.414491 4.679858 31 C 3.558429 3.090517 2.553829 3.112258 3.643510 32 H 3.132476 4.460902 5.181552 6.618766 7.568362 33 H 1.081515 2.856848 3.537784 4.810477 5.840041 34 H 4.349054 2.645333 1.931024 2.509585 3.071829 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138791 5.719133 5.868579 4.950109 5.679092 37 H 8.632753 6.514259 6.807177 6.304175 7.042531 38 H 10.123216 8.306609 8.554131 8.274255 8.860679 39 H 8.657804 7.269001 6.956981 7.080244 7.202138 40 H 6.865063 5.126924 4.638916 4.612762 4.771660 41 H 3.906434 3.820736 2.739676 3.875072 3.819048 42 H 5.344943 6.099452 5.431050 6.173115 6.106490 43 H 4.867168 5.044431 4.688196 5.085136 5.397051 44 H 2.736018 1.091208 2.188964 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001450 4.198233 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487239 3.722135 1.400448 26 C 3.861020 6.236325 5.758793 10.319569 6.777484 27 C 4.886738 7.252578 6.585417 10.596394 7.417765 28 C 6.136788 8.537791 7.935465 11.943674 8.799121 29 C 6.574814 8.974339 8.560616 12.967921 9.573782 30 C 5.854497 8.179357 7.946962 12.750288 9.092482 31 C 4.506596 6.813992 6.585667 11.490529 7.752106 32 H 6.802845 8.040660 7.145077 9.018856 7.253711 33 H 5.688110 7.593661 7.199293 11.311510 8.078146 34 H 2.489310 4.244970 3.229122 7.127217 3.829821 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936603 37 H 4.818111 2.734894 2.724664 4.588568 2.160819 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776289 4.027405 2.685774 4.597580 2.150696 41 H 4.924931 7.180518 6.337263 9.863889 6.984231 42 H 7.639951 10.041083 9.638728 13.993004 10.647196 43 H 6.488302 8.720045 8.631038 13.624668 9.850633 44 H 3.342959 5.069710 4.941454 9.816846 6.063086 45 H 2.571673 3.923358 3.505835 8.053064 4.429512 46 H 2.756884 4.791184 4.174100 8.553890 5.068603 47 H 2.695080 4.494732 4.395847 9.426930 5.581228 48 H 3.437677 5.711745 5.399168 10.229306 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086633 9.048504 7.955367 6.740411 27 C 8.739099 9.657157 9.422635 8.215968 7.123595 28 C 10.121008 11.043045 10.790860 9.565848 8.493951 29 C 10.854806 11.875919 11.752467 10.585758 9.433726 30 C 10.305456 11.423955 11.461798 10.391240 9.153566 31 C 8.942499 10.082149 10.175659 9.154059 7.887087 32 H 8.053741 8.509260 8.218729 7.431121 6.914207 33 H 9.089962 10.064592 10.129365 9.234846 8.168239 34 H 5.155059 6.041612 5.872899 4.756717 3.573801 35 H 6.798202 8.069746 8.394604 7.545756 6.169691 36 H 2.924851 4.245392 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326809 9.130202 8.762009 7.500266 6.509148 42 H 11.934106 12.945620 12.796049 11.609968 10.478163 43 H 11.013433 12.183987 12.307532 11.286104 10.016413 44 H 7.009674 8.170447 8.489831 7.732952 6.498097 45 H 5.364826 6.456157 6.741674 6.029222 4.846730 46 H 6.425397 7.411067 7.280362 6.125291 4.893894 47 H 6.780583 7.934246 8.075939 7.110770 5.798514 48 H 7.825679 8.926524 8.915934 7.805365 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533410 5.463445 6.245016 7.015343 7.070325 33 H 3.044880 3.539223 3.907250 3.884207 3.429555 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022199 4.969739 5.021726 4.065984 36 H 7.287379 8.326567 9.605336 10.008505 9.167049 37 H 8.326585 9.166237 10.530204 11.147914 10.474845 38 H 10.060565 10.676101 12.062222 12.863702 12.365127 39 H 8.191976 8.270349 9.572098 10.686435 10.632200 40 H 5.930929 6.198307 7.549132 8.540847 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917605 4.969248 4.035041 45 H 3.457249 4.471187 5.688343 6.113788 5.417552 46 H 3.347462 3.694226 4.800331 5.516631 5.289999 47 H 4.007618 4.731011 5.656733 5.990201 5.435515 48 H 2.667858 3.178200 3.938754 4.281076 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966558 4.925383 0.000000 35 H 2.796665 7.125224 4.720290 3.515152 0.000000 36 H 7.805778 8.861831 8.518096 5.285657 5.201921 37 H 9.093322 8.518711 9.255021 5.684085 6.805459 38 H 11.009711 9.277799 10.904879 7.065652 8.938843 39 H 9.467682 7.466500 9.520775 5.037295 8.088515 40 H 7.143576 6.520104 7.581339 2.783051 5.628323 41 H 3.371842 5.124885 4.128240 3.185749 4.516331 42 H 3.388286 7.773739 4.646221 6.937074 6.028485 43 H 2.134549 7.863584 3.942387 6.556769 4.534120 44 H 2.799703 5.165080 2.694310 3.631149 2.580013 45 H 4.099136 4.604478 3.798625 2.526101 3.094583 46 H 4.288497 7.319821 6.177238 2.624051 3.062932 47 H 4.442076 8.545882 6.759354 3.893954 2.514805 48 H 3.111717 7.776599 5.647137 3.725489 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866625 10.172128 7.449923 5.536336 42 H 11.070716 12.230999 13.937745 11.671639 9.565958 43 H 9.655848 11.097117 13.091941 11.581319 9.260918 44 H 5.955741 7.009146 8.973052 8.261362 6.070406 45 H 4.829088 5.474648 7.277606 6.600980 4.538282 46 H 5.804377 6.861022 8.438278 6.353430 4.009279 47 H 5.388499 6.968872 8.867530 7.527543 5.133060 48 H 6.710699 8.105459 9.918229 8.070878 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966560 4.506731 0.000000 45 H 4.552398 7.169208 6.066716 1.778070 0.000000 46 H 3.522713 6.479640 6.126795 4.755431 4.377640 47 H 4.895991 6.910686 6.020165 4.915373 4.848562 48 H 3.518285 5.183626 4.622045 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922656201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000029 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2551. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2551. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000070 -0.000002950 -0.000001231 2 9 -0.000000976 -0.000001337 -0.000000259 3 9 0.000000986 0.000002906 0.000000939 4 8 0.000000426 0.000000881 0.000000272 5 7 -0.000002007 0.000000740 0.000000859 6 7 -0.000001998 0.000001367 0.000001150 7 7 -0.000003019 0.000002125 0.000001724 8 7 0.000000645 -0.000000922 -0.000000506 9 7 0.000001250 0.000001289 0.000000121 10 6 -0.000002643 0.000002236 0.000001659 11 6 -0.000002478 0.000001266 0.000001205 12 6 -0.000001329 -0.000000305 0.000000248 13 6 -0.000000123 -0.000000012 0.000000083 14 6 0.000000591 -0.000001095 -0.000000601 15 6 0.000001854 -0.000000865 -0.000000863 16 6 0.000000354 -0.000001554 -0.000000714 17 6 0.000000177 -0.000002634 -0.000001121 18 6 0.000000468 -0.000001497 -0.000000821 19 6 0.000001235 0.000000709 0.000000085 20 6 0.000000600 -0.000000930 -0.000000514 21 6 0.000000204 -0.000001423 -0.000000728 22 6 0.000000366 -0.000000881 -0.000000496 23 6 0.000000937 0.000000212 -0.000000219 24 6 0.000001360 0.000000742 -0.000000103 25 6 0.000001170 0.000000163 -0.000000249 26 6 -0.000000037 0.000000382 0.000000209 27 6 0.000000600 0.000001435 0.000000386 28 6 0.000000549 0.000001843 0.000000568 29 6 0.000000083 0.000001184 0.000000484 30 6 -0.000000403 0.000000086 0.000000140 31 6 -0.000000611 -0.000000187 -0.000000002 32 1 -0.000002797 0.000002927 0.000001995 33 1 -0.000002587 0.000000823 0.000001067 34 1 0.000000481 0.000000537 0.000000098 35 1 0.000000104 -0.000001720 -0.000000784 36 1 0.000000044 -0.000003295 -0.000001378 37 1 -0.000000277 -0.000002268 -0.000000861 38 1 0.000000053 -0.000001292 -0.000000523 39 1 0.000001841 0.000001576 0.000000148 40 1 0.000001524 0.000000578 -0.000000203 41 1 0.000000860 0.000002025 0.000000603 42 1 0.000000127 0.000001502 0.000000600 43 1 -0.000000802 -0.000000465 0.000000054 44 1 -0.000001890 -0.000000876 0.000000110 45 1 -0.000001484 -0.000000593 0.000000211 46 1 0.000002267 -0.000000198 -0.000000717 47 1 0.000002279 -0.000001630 -0.000001306 48 1 0.000001955 -0.000000606 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000026 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 105 DE= -7.50D-11 DEPred=-4.39D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00197 0.00300 0.00412 0.00489 Eigenvalues --- 0.00722 0.00889 0.00908 0.01348 0.01646 Eigenvalues --- 0.01676 0.01717 0.01862 0.01980 0.02105 Eigenvalues --- 0.02132 0.02151 0.02154 0.02181 0.02199 Eigenvalues --- 0.02209 0.02209 0.02214 0.02234 0.02246 Eigenvalues --- 0.02261 0.02271 0.02281 0.02335 0.02383 Eigenvalues --- 0.02493 0.02699 0.03327 0.04344 0.04561 Eigenvalues --- 0.04962 0.05074 0.05180 0.05457 0.05571 Eigenvalues --- 0.05655 0.05990 0.06730 0.06925 0.07845 Eigenvalues --- 0.08161 0.08494 0.08763 0.09368 0.12425 Eigenvalues --- 0.14244 0.15262 0.15748 0.15913 0.15951 Eigenvalues --- 0.15982 0.15986 0.15990 0.16002 0.16007 Eigenvalues --- 0.16016 0.16031 0.16208 0.17701 0.18146 Eigenvalues --- 0.18659 0.19707 0.21392 0.21978 0.22058 Eigenvalues --- 0.22306 0.22930 0.22950 0.23543 0.23713 Eigenvalues --- 0.24166 0.24554 0.24690 0.24854 0.24925 Eigenvalues --- 0.25066 0.25300 0.25886 0.26113 0.27898 Eigenvalues --- 0.29292 0.30020 0.30375 0.30552 0.31784 Eigenvalues --- 0.33355 0.33849 0.34513 0.34560 0.34630 Eigenvalues --- 0.34685 0.34806 0.34952 0.35274 0.35479 Eigenvalues --- 0.35493 0.35523 0.35556 0.35581 0.35594 Eigenvalues --- 0.35764 0.35997 0.36164 0.36865 0.37883 Eigenvalues --- 0.38541 0.39353 0.40173 0.42283 0.42522 Eigenvalues --- 0.42722 0.43656 0.45504 0.45748 0.45843 Eigenvalues --- 0.46707 0.46908 0.47166 0.47493 0.47988 Eigenvalues --- 0.48160 0.49327 0.49970 0.50887 0.51799 Eigenvalues --- 0.53404 0.53873 0.54767 0.56025 0.60274 Eigenvalues --- 0.64995 0.68253 1.30010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.18239714D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87330 0.12670 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54195 0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 -0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 -0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 -0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 0.00000 -0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 -0.00000 -0.00000 -0.00000 2.15802 A42 1.92599 0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 -0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 -0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 -0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 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2.07378 -0.00000 -0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 -0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 -0.00000 0.00000 -0.00000 -3.11260 D5 1.23711 0.00000 -0.00000 0.00000 0.00000 1.23711 D6 -0.88269 0.00000 -0.00000 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-3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13786 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.964211D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947530 6.664971 2 9 0 -2.011432 10.803166 2.889717 3 9 0 2.350521 9.529332 -0.057320 4 8 0 1.107022 8.410680 4.442312 5 7 0 1.134140 11.170769 5.057473 6 7 0 2.182768 10.901512 5.860784 7 7 0 2.701592 12.555785 4.412617 8 7 0 -0.483078 7.355948 6.490680 9 7 0 3.712704 4.224910 12.039300 10 6 0 3.095465 11.756187 5.439155 11 6 0 1.462062 12.153112 4.199057 12 6 0 -0.086753 10.392967 5.137946 13 6 0 -0.044986 9.172821 4.182739 14 6 0 -1.330252 8.307987 4.366146 15 6 0 -1.303605 7.079406 3.446989 16 6 0 -1.463267 7.860867 5.798776 17 6 0 -2.194700 7.255973 8.035855 18 6 0 -0.876006 7.013147 7.769683 19 6 0 2.938084 4.698213 11.320449 20 6 0 0.107468 6.424420 8.696816 21 6 0 -0.142997 6.371969 10.074296 22 6 0 0.779600 5.803757 10.938389 23 6 0 1.975764 5.285704 10.427639 24 6 0 2.242400 5.340196 9.055300 25 6 0 1.310167 5.907497 8.199262 26 6 0 0.061125 9.664452 2.744143 27 6 0 1.175341 9.353114 1.965871 28 6 0 1.265913 9.842404 0.671861 29 6 0 0.286741 10.640933 0.103437 30 6 0 -0.829752 10.957573 0.870875 31 6 0 -0.920159 10.467493 2.162853 32 1 0 4.075922 11.808989 5.890719 33 1 0 0.774324 12.537264 3.458031 34 1 0 0.973660 7.975159 5.303818 35 1 0 -2.195495 8.928290 4.118793 36 1 0 -2.751213 7.051482 8.938415 37 1 0 -1.057091 6.792514 10.479356 38 1 0 0.584393 5.766285 12.004023 39 1 0 3.171387 4.937439 8.667833 40 1 0 1.505805 5.947192 7.133998 41 1 0 1.965632 8.736286 2.373686 42 1 0 0.400119 11.002536 -0.911408 43 1 0 -1.629008 11.578392 0.483647 44 1 0 -0.935042 11.038169 4.903737 45 1 0 -0.171273 10.052953 6.171624 46 1 0 -0.415690 6.478948 3.655579 47 1 0 -2.191484 6.465244 3.611222 48 1 0 -1.283144 7.386041 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455300 3.837828 5.507722 2.827941 0.000000 6 N 5.987670 5.140839 6.077415 3.061624 1.348120 7 N 7.641813 5.253903 5.409529 4.441333 2.188839 8 N 2.555507 5.214030 7.458497 2.799409 4.384328 9 N 9.343823 12.639385 13.278578 9.056736 10.180366 10 C 7.260449 5.786906 5.977044 4.017464 2.082112 11 C 6.584017 3.949922 5.078417 3.767097 1.345142 12 C 4.072476 2.987840 5.803185 2.416293 1.449838 13 C 4.022179 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723280 3.831183 5.624496 2.928153 5.027476 16 C 1.734116 4.173755 7.184888 2.957816 4.272178 17 C 1.716956 6.252911 9.556499 5.014805 5.939492 18 C 2.539531 6.282317 8.831967 4.117876 5.355613 19 C 8.188708 11.525859 12.374917 8.027701 9.185482 20 C 3.984514 7.575326 9.555452 4.800536 6.068501 21 C 4.696658 8.645504 10.901203 6.118671 7.058900 22 C 6.071681 9.877504 11.715516 7.007302 7.969673 23 C 6.755360 10.156790 11.317384 6.807667 8.011305 24 C 6.293536 9.271113 10.029974 5.656555 7.155868 25 C 4.977568 7.949331 9.075856 4.519056 6.132198 26 C 5.240836 2.369252 3.620467 2.355763 2.961731 27 C 6.417438 3.621003 2.346359 2.650587 3.586583 28 C 7.575755 4.072216 1.343909 4.036258 4.584268 29 C 7.801878 3.615422 2.349614 4.946991 5.053839 30 C 6.868979 2.344341 3.607707 4.795093 4.629247 31 C 5.549117 1.353472 4.062838 3.679113 3.618503 32 H 8.065822 6.861018 6.599470 4.739278 3.123412 33 H 6.731872 3.330243 4.887713 4.255372 2.134242 34 H 4.165477 4.768258 5.749174 0.974504 3.209106 35 H 2.834441 2.249370 6.202212 3.358453 4.122657 36 H 2.452820 7.156058 10.634410 6.078515 6.864853 37 H 4.417723 8.637055 11.407170 6.614208 7.305301 38 H 6.771090 10.732150 12.757575 8.027792 8.818459 39 H 7.120635 9.729080 9.893816 5.846369 7.485952 40 H 4.918538 7.346112 8.078386 3.670555 5.633458 41 H 6.582491 4.511688 2.585895 2.263282 3.717634 42 H 8.834336 4.505982 2.589182 5.989970 6.016197 43 H 7.291886 2.556638 4.508652 5.761188 5.359201 44 H 4.094731 2.295674 6.138697 3.359560 2.079118 45 H 3.531321 3.836655 6.740428 2.705849 2.048158 46 H 4.207401 4.672451 5.544582 2.582477 5.136192 47 H 3.481074 4.401199 6.593682 3.918619 5.940824 48 H 4.619246 3.528191 4.881581 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441954 0.000000 9 N 9.224520 11.339846 7.628576 0.000000 10 C 1.319566 1.359512 5.768343 10.033097 0.000000 11 C 2.201648 1.320678 5.661085 11.375024 2.088874 12 C 2.435536 3.602604 3.348201 10.005473 3.474997 13 C 3.281326 4.363598 2.969772 10.016367 4.256148 14 C 4.615369 5.856767 2.477443 10.048891 5.712128 15 C 5.708739 6.853085 3.164458 10.350812 6.722560 16 C 4.747941 6.427266 1.301709 8.885663 6.007069 17 C 6.097796 8.074004 2.308075 7.753215 7.414892 18 C 5.302771 7.402023 1.381215 6.860040 6.610625 19 C 8.298155 10.464966 6.488034 1.157928 9.188547 20 C 5.691600 7.916911 2.466481 5.385886 6.925910 21 C 6.609057 8.853580 3.731779 4.830894 7.807815 22 C 7.330625 9.584865 4.877066 3.508256 8.428299 23 C 7.241292 9.463688 5.082466 2.596092 8.246566 24 C 6.413792 8.592444 4.250737 3.508549 7.414119 25 C 5.583018 7.776534 2.869319 4.832098 6.709147 26 C 3.968014 4.256252 4.434173 11.372009 4.565705 27 C 4.310777 4.309654 5.216601 11.584932 4.639541 28 C 5.374687 4.839098 6.565066 12.913624 5.453156 29 C 6.067113 5.297848 7.223615 13.977389 6.132096 30 C 5.829032 5.250582 6.683868 13.809285 6.075713 31 C 4.846774 4.747576 5.348162 12.568908 5.340423 32 H 2.099629 2.152039 6.401094 9.770119 1.080738 33 H 3.229956 2.150799 6.133845 12.303149 3.150019 34 H 3.214917 4.976155 1.978421 8.181286 4.337804 35 H 5.108554 6.101354 3.321217 10.943630 6.142850 36 H 6.974146 8.972920 3.350902 7.706310 8.280260 37 H 6.979381 9.173239 4.068966 5.637106 8.202767 38 H 8.164848 10.402369 5.836392 3.487609 9.234820 39 H 6.665362 8.738808 4.893291 3.488196 7.544895 40 H 5.159907 7.246332 2.520735 5.647889 6.256511 41 H 4.110378 4.391748 4.985093 10.808740 4.448980 42 H 7.003615 6.004548 8.298707 14.987670 6.939923 43 H 6.625814 5.928424 7.431463 14.701725 6.849038 44 H 3.264254 3.971079 4.035023 10.905884 4.128826 45 H 2.521544 4.196622 2.733652 9.136792 3.756207 46 H 5.583367 6.871572 2.968411 9.613069 6.584725 47 H 6.623827 7.853606 3.464575 10.531431 7.699821 48 H 6.029619 6.830796 4.169455 11.308853 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827264 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956860 2.518793 1.506664 2.483360 17 C 7.216294 4.762567 4.810621 3.914175 4.677918 18 C 6.680956 4.355703 4.268601 3.669743 4.344297 19 C 10.414816 8.933265 8.936875 8.922527 9.254911 20 C 7.408284 5.334102 5.287140 4.936554 5.475474 21 C 8.397396 6.367036 6.524172 6.143347 6.765255 22 C 9.284323 7.446916 7.594034 7.342821 7.879600 23 C 9.285495 7.636685 7.628361 7.536951 7.918403 24 C 8.402847 6.804492 6.607799 6.599984 6.859457 25 C 7.418383 5.607360 5.350817 5.237074 5.548808 26 C 3.205125 2.506571 1.523981 2.531171 3.006484 27 C 3.592954 3.568787 2.536968 3.623756 3.675409 28 C 4.221250 4.698803 3.806976 4.768885 4.683794 29 C 4.521301 5.054430 4.348114 5.121327 5.137413 30 C 4.214086 4.367920 3.843129 4.414491 4.679859 31 C 3.558428 3.090517 2.553829 3.112257 3.643510 32 H 3.132476 4.460902 5.181550 6.618765 7.568360 33 H 1.081515 2.856847 3.537788 4.810478 5.840045 34 H 4.349060 2.645333 1.931024 2.509585 3.071828 35 H 4.876847 2.762380 2.165311 1.092980 2.159899 36 H 8.138786 5.719129 5.868577 4.950109 5.679094 37 H 8.632745 6.514252 6.807172 6.304173 7.042532 38 H 10.123208 8.306602 8.554127 8.274253 8.860680 39 H 8.657810 7.269000 6.956981 7.080244 7.202138 40 H 6.865073 5.126927 4.638918 4.612762 4.771659 41 H 3.906438 3.820735 2.739676 3.875073 3.819050 42 H 5.344941 6.099451 5.431050 6.173116 6.106492 43 H 4.867165 5.044431 4.688196 5.085136 5.397051 44 H 2.736015 1.091208 2.188963 2.810532 4.234355 45 H 3.312019 1.091441 2.178587 2.765482 4.189008 46 H 6.001454 4.198233 2.769886 2.164881 1.091995 47 H 6.785705 4.710392 3.502150 2.169638 1.092015 48 H 5.788090 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758792 10.319567 6.777483 27 C 4.886739 7.252577 6.585416 10.596391 7.417764 28 C 6.136789 8.537791 7.935465 11.943672 8.799121 29 C 6.574814 8.974339 8.560616 12.967918 9.573781 30 C 5.854497 8.179356 7.946961 12.750285 9.092481 31 C 4.506595 6.813990 6.585666 11.490526 7.752105 32 H 6.802848 8.040663 7.145082 9.018857 7.253716 33 H 5.688109 7.593656 7.199291 11.311507 8.078145 34 H 2.489309 4.244968 3.229121 7.127214 3.829819 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818110 2.734894 2.724664 4.588569 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636445 2.673580 3.405811 40 H 3.776289 4.027405 2.685774 4.597581 2.150696 41 H 4.924932 7.180519 6.337263 9.863887 6.984231 42 H 7.639951 10.041082 9.638727 13.993001 10.647195 43 H 6.488302 8.720044 8.631037 13.624665 9.850631 44 H 3.342957 5.069705 4.941451 9.816840 6.063082 45 H 2.571673 3.923354 3.505832 8.053058 4.429508 46 H 2.756884 4.791185 4.174100 8.553891 5.068603 47 H 2.695080 4.494734 4.395848 9.426933 5.581229 48 H 3.437677 5.711746 5.399168 10.229306 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086630 9.048502 7.955366 6.740411 27 C 8.739096 9.657155 9.422633 8.215968 7.123596 28 C 10.121005 11.043042 10.790858 9.565848 8.493952 29 C 10.854804 11.875916 11.752464 10.585757 9.433727 30 C 10.305453 11.423952 11.461795 10.391239 9.153566 31 C 8.942496 10.082145 10.175657 9.154058 7.887087 32 H 8.053743 8.509261 8.218732 7.431127 6.914215 33 H 9.089956 10.064586 10.129363 9.234849 8.168243 34 H 5.155056 6.041609 5.872897 4.756716 3.573801 35 H 6.798202 8.069745 8.394604 7.545756 6.169691 36 H 2.924851 4.245392 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130199 8.762007 7.500266 6.509149 42 H 11.934103 12.945617 12.796046 11.609968 10.478164 43 H 11.013430 12.183983 12.307530 11.286103 10.016413 44 H 7.009668 8.170440 8.489826 7.732950 6.498096 45 H 5.364820 6.456150 6.741668 6.029219 4.846729 46 H 6.425398 7.411068 7.280362 6.125290 4.893893 47 H 6.780585 7.934248 8.075941 7.110770 5.798514 48 H 7.825680 8.926524 8.915934 7.805364 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533405 5.463435 6.245004 7.015332 7.070316 33 H 3.044887 3.539233 3.907259 3.884213 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065983 36 H 7.287377 8.326567 9.605336 10.008504 9.167048 37 H 8.326581 9.166234 10.530201 11.147910 10.474841 38 H 10.060561 10.676097 12.062218 12.863698 12.365122 39 H 8.191977 8.270349 9.572099 10.686435 10.632200 40 H 5.930931 6.198310 7.549135 8.540849 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917605 4.969249 4.035041 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347462 3.694228 4.800334 5.516633 5.290000 47 H 4.007619 4.731013 5.656735 5.990203 5.435516 48 H 2.667859 3.178202 3.938756 4.281078 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376317 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966561 4.925390 0.000000 35 H 2.796664 7.125224 4.720289 3.515151 0.000000 36 H 7.805776 8.861834 8.518088 5.285655 5.201921 37 H 9.093318 8.518710 9.255011 5.684082 6.805458 38 H 11.009707 9.277798 10.904870 7.065649 8.938842 39 H 9.467682 7.466508 9.520781 5.037295 8.088515 40 H 7.143577 6.520115 7.581348 2.783053 5.628324 41 H 3.371842 5.124875 4.128251 3.185749 4.516331 42 H 3.388286 7.773726 4.646226 6.937074 6.028485 43 H 2.134549 7.863576 3.942386 6.556769 4.534119 44 H 2.799703 5.165081 2.694306 3.631148 2.580013 45 H 4.099136 4.604480 3.798624 2.526100 3.094585 46 H 4.288497 7.319820 6.177245 2.624049 3.062932 47 H 4.442076 8.545881 6.759357 3.893952 2.514805 48 H 3.111717 7.776595 5.647142 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866622 10.172124 7.449924 5.536339 42 H 11.070715 12.230995 13.937741 11.671640 9.565960 43 H 9.655846 11.097113 13.091936 11.581319 9.260920 44 H 5.955735 7.009137 8.973043 8.261361 6.070407 45 H 4.829084 5.474640 7.277597 6.600978 4.538284 46 H 5.804379 6.861023 8.438279 6.353429 4.009277 47 H 5.388502 6.968875 8.867533 7.527542 5.133057 48 H 6.710700 8.105460 9.918230 8.070877 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966560 4.506732 0.000000 45 H 4.552396 7.169208 6.066716 1.778070 0.000000 46 H 3.522715 6.479642 6.126796 4.755431 4.377640 47 H 4.895993 6.910688 6.020165 4.915372 4.848563 48 H 3.518287 5.183628 4.622046 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924803474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000006 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1108 590. 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 2123 325. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 2 cycles NFock= 2 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 0.000000003 -0.000002970 -0.000001248 2 9 -0.000000951 -0.000001324 -0.000000266 3 9 0.000000977 0.000002883 0.000000941 4 8 0.000000462 0.000000848 0.000000209 5 7 -0.000002123 0.000000776 0.000000784 6 7 -0.000001988 0.000001448 0.000001426 7 7 -0.000003013 0.000001990 0.000001675 8 7 0.000000594 -0.000000867 -0.000000448 9 7 0.000001245 0.000001212 0.000000123 10 6 -0.000002639 0.000002332 0.000001591 11 6 -0.000002304 0.000001293 0.000001097 12 6 -0.000001447 -0.000000342 0.000000279 13 6 -0.000000140 -0.000000052 0.000000111 14 6 0.000000562 -0.000001081 -0.000000607 15 6 0.000001847 -0.000000868 -0.000000865 16 6 0.000000477 -0.000001543 -0.000000731 17 6 0.000000218 -0.000002687 -0.000001134 18 6 0.000000487 -0.000001476 -0.000000805 19 6 0.000001317 0.000000709 0.000000166 20 6 0.000000609 -0.000000905 -0.000000537 21 6 0.000000187 -0.000001442 -0.000000742 22 6 0.000000222 -0.000000852 -0.000000418 23 6 0.000000912 0.000000233 -0.000000264 24 6 0.000001409 0.000000767 -0.000000232 25 6 0.000001157 0.000000225 -0.000000248 26 6 -0.000000025 0.000000377 0.000000240 27 6 0.000000645 0.000001446 0.000000364 28 6 0.000000529 0.000001890 0.000000542 29 6 0.000000070 0.000001150 0.000000506 30 6 -0.000000358 0.000000087 0.000000100 31 6 -0.000000658 -0.000000135 -0.000000014 32 1 -0.000002839 0.000002940 0.000002019 33 1 -0.000002575 0.000000770 0.000001051 34 1 0.000000492 0.000000544 0.000000109 35 1 0.000000107 -0.000001739 -0.000000762 36 1 0.000000029 -0.000003304 -0.000001376 37 1 -0.000000272 -0.000002298 -0.000000852 38 1 0.000000047 -0.000001325 -0.000000517 39 1 0.000001866 0.000001574 0.000000148 40 1 0.000001549 0.000000585 -0.000000174 41 1 0.000000860 0.000002015 0.000000619 42 1 0.000000111 0.000001485 0.000000605 43 1 -0.000000811 -0.000000475 0.000000053 44 1 -0.000001875 -0.000000888 0.000000123 45 1 -0.000001477 -0.000000573 0.000000206 46 1 0.000002270 -0.000000199 -0.000000713 47 1 0.000002288 -0.000001622 -0.000001313 48 1 0.000001950 -0.000000608 -0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000077 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 58 72 106 DE= 2.18D-11 DEPred=-1.96D-12 R=-1.11D+01 Trust test=-1.11D+01 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 Eigenvalues --- 0.00146 0.00188 0.00238 0.00439 0.00658 Eigenvalues --- 0.00736 0.00871 0.00921 0.01297 0.01648 Eigenvalues --- 0.01697 0.01781 0.01867 0.01984 0.02106 Eigenvalues --- 0.02131 0.02150 0.02156 0.02182 0.02199 Eigenvalues --- 0.02207 0.02210 0.02214 0.02234 0.02246 Eigenvalues --- 0.02256 0.02271 0.02280 0.02338 0.02375 Eigenvalues --- 0.02492 0.02870 0.03339 0.04453 0.04566 Eigenvalues --- 0.05018 0.05141 0.05237 0.05492 0.05580 Eigenvalues --- 0.05657 0.06071 0.06712 0.06915 0.07837 Eigenvalues --- 0.08263 0.08485 0.08871 0.09359 0.12511 Eigenvalues --- 0.14374 0.15165 0.15707 0.15908 0.15949 Eigenvalues --- 0.15975 0.15989 0.15990 0.16000 0.16007 Eigenvalues --- 0.16013 0.16031 0.16304 0.17569 0.18160 Eigenvalues --- 0.18712 0.19811 0.21510 0.21999 0.22020 Eigenvalues --- 0.22522 0.22899 0.22961 0.23523 0.23680 Eigenvalues --- 0.24259 0.24551 0.24679 0.24889 0.24917 Eigenvalues --- 0.25084 0.25252 0.25924 0.26213 0.28031 Eigenvalues --- 0.29247 0.30101 0.30445 0.30725 0.32162 Eigenvalues --- 0.33314 0.33770 0.34534 0.34577 0.34627 Eigenvalues --- 0.34704 0.34848 0.34990 0.35270 0.35481 Eigenvalues --- 0.35491 0.35529 0.35573 0.35590 0.35684 Eigenvalues --- 0.35770 0.35999 0.36139 0.37166 0.37892 Eigenvalues --- 0.38854 0.39378 0.40261 0.42453 0.42587 Eigenvalues --- 0.42642 0.43832 0.45402 0.45808 0.45844 Eigenvalues --- 0.46829 0.47102 0.47162 0.47498 0.48034 Eigenvalues --- 0.48223 0.49509 0.49980 0.51765 0.52026 Eigenvalues --- 0.53421 0.53928 0.54834 0.55996 0.60293 Eigenvalues --- 0.65095 0.68277 1.29906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-1.12437020D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45818781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.570253D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947552 6.664985 2 9 0 -2.011446 10.803154 2.889694 3 9 0 2.350526 9.529320 -0.057314 4 8 0 1.107023 8.410709 4.442325 5 7 0 1.134128 11.170790 5.057473 6 7 0 2.182728 10.901560 5.860829 7 7 0 2.701608 12.555774 4.412614 8 7 0 -0.483072 7.355962 6.490687 9 7 0 3.712695 4.224846 12.039276 10 6 0 3.095443 11.756213 5.439196 11 6 0 1.462083 12.153097 4.199028 12 6 0 -0.086770 10.392994 5.137936 13 6 0 -0.044991 9.172838 4.182741 14 6 0 -1.330251 8.307996 4.366153 15 6 0 -1.303595 7.079411 3.447003 16 6 0 -1.463262 7.860883 5.798785 17 6 0 -2.194689 7.255993 8.035867 18 6 0 -0.875997 7.013163 7.769692 19 6 0 2.938080 4.698166 11.320431 20 6 0 0.107476 6.424425 8.696819 21 6 0 -0.142987 6.371965 10.074299 22 6 0 0.779607 5.803737 10.938385 23 6 0 1.975765 5.285677 10.427628 24 6 0 2.242400 5.340180 9.055289 25 6 0 1.310171 5.907498 8.199258 26 6 0 0.061122 9.664455 2.744140 27 6 0 1.175341 9.353116 1.965875 28 6 0 1.265915 9.842392 0.671859 29 6 0 0.286737 10.640906 0.103424 30 6 0 -0.829760 10.957547 0.870855 31 6 0 -0.920167 10.467482 2.162838 32 1 0 4.075885 11.809028 5.890791 33 1 0 0.774372 12.537222 3.457964 34 1 0 0.973660 7.975189 5.303832 35 1 0 -2.195498 8.928293 4.118798 36 1 0 -2.751201 7.051504 8.938429 37 1 0 -1.057077 6.792513 10.479363 38 1 0 0.584400 5.766256 12.004019 39 1 0 3.171382 4.937419 8.667817 40 1 0 1.505807 5.947200 7.133994 41 1 0 1.965637 8.736299 2.373699 42 1 0 0.400115 11.002498 -0.911425 43 1 0 -1.629020 11.578355 0.483616 44 1 0 -0.935055 11.038195 4.903709 45 1 0 -0.171303 10.052991 6.171616 46 1 0 -0.415674 6.478962 3.655595 47 1 0 -2.191468 6.465242 3.611242 48 1 0 -1.283140 7.386040 2.398829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828336 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660491 4.226027 4.800453 0.000000 5 N 5.455289 3.837845 5.507731 2.827930 0.000000 6 N 5.987637 5.140858 6.077468 3.061639 1.348120 7 N 7.641804 5.253935 5.409523 4.441300 2.188839 8 N 2.555507 5.214039 7.458490 2.799407 4.384330 9 N 9.343823 12.639413 13.278570 9.056745 10.180409 10 C 7.260422 5.786933 5.977088 4.017457 2.082112 11 C 6.584019 3.949950 5.078385 3.767058 1.345142 12 C 4.072471 2.987842 5.803186 2.416292 1.449838 13 C 4.022175 2.863013 4.882996 1.405475 2.479372 14 C 2.842633 2.978216 5.882756 2.440626 3.840140 15 C 3.723285 3.831177 5.624491 2.928156 5.027474 16 C 1.734116 4.173760 7.184884 2.957813 4.272173 17 C 1.716956 6.252921 9.556494 5.014799 5.939486 18 C 2.539532 6.282329 8.831960 4.117872 5.355614 19 C 8.188708 11.525884 12.374908 8.027708 9.185519 20 C 3.984514 7.575341 9.555443 4.800535 6.068512 21 C 4.696660 8.645526 10.901197 6.118671 7.058916 22 C 6.071682 9.877529 11.715510 7.007304 7.969698 23 C 6.755360 10.156813 11.317374 6.807672 8.011334 24 C 6.293535 9.271130 10.029961 5.656560 7.155894 25 C 4.977567 7.949343 9.075843 4.519058 6.132215 26 C 5.240836 2.369253 3.620467 2.355763 2.961739 27 C 6.417436 3.621004 2.346359 2.650586 3.586588 28 C 7.575755 4.072216 1.343909 4.036257 4.584279 29 C 7.801880 3.615422 2.349614 4.946990 5.053855 30 C 6.868983 2.344340 3.607707 4.795093 4.629266 31 C 5.549119 1.353472 4.062838 3.679113 3.618519 32 H 8.065786 6.861047 6.599537 4.739279 3.123412 33 H 6.731890 3.330271 4.887630 4.255318 2.134242 34 H 4.165470 4.768260 5.749171 0.974504 3.209098 35 H 2.834440 2.249373 6.202216 3.358453 4.122659 36 H 2.452820 7.156068 10.634405 6.078509 6.864846 37 H 4.417726 8.637079 11.407166 6.614206 7.305312 38 H 6.771092 10.732179 12.757570 8.027794 8.818486 39 H 7.120633 9.729094 9.893800 5.846376 7.485981 40 H 4.918536 7.346117 8.078369 3.670557 5.633469 41 H 6.582488 4.511688 2.585894 2.263281 3.717633 42 H 8.834338 4.505982 2.589182 5.989969 6.016215 43 H 7.291891 2.556638 4.508652 5.761188 5.359222 44 H 4.094742 2.295673 6.138689 3.359559 2.079120 45 H 3.531303 3.836650 6.740433 2.705855 2.048156 46 H 4.207408 4.672444 5.544569 2.582479 5.136185 47 H 3.481080 4.401196 6.593678 3.918620 5.940822 48 H 4.619249 3.528180 4.881579 3.307371 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480454 6.441942 0.000000 9 N 9.224560 11.339869 7.628577 0.000000 10 C 1.319566 1.359512 5.768328 10.033123 0.000000 11 C 2.201648 1.320678 5.661080 11.375056 2.088874 12 C 2.435535 3.602604 3.348217 10.005522 3.474996 13 C 3.281339 4.363588 2.969775 10.016385 4.256152 14 C 4.615371 5.856762 2.477443 10.048892 5.712126 15 C 5.708750 6.853073 3.164451 10.350790 6.722563 16 C 4.747927 6.427255 1.301709 8.885663 6.007053 17 C 6.097764 8.073993 2.308075 7.753214 7.414862 18 C 5.302753 7.402011 1.381215 6.860040 6.610603 19 C 8.298187 10.464982 6.488034 1.157928 9.188565 20 C 5.691594 7.916904 2.466481 5.385886 6.925895 21 C 6.609048 8.853580 3.731780 4.830894 7.807800 22 C 7.330630 9.584873 4.877067 3.508256 8.428295 23 C 7.241314 9.463696 5.082467 2.596092 8.246573 24 C 6.413820 8.592444 4.250736 3.508548 7.414128 25 C 5.583034 7.776525 2.869318 4.832098 6.709144 26 C 3.968046 4.256254 4.434174 11.372022 4.565729 27 C 4.310821 4.309645 5.216597 11.584935 4.639572 28 C 5.374736 4.839101 6.565062 12.913625 5.453199 29 C 6.067161 5.297872 7.223614 13.977395 6.132145 30 C 5.829070 5.250614 6.683870 13.809301 6.075757 31 C 4.846805 4.747600 5.348166 12.568927 5.340456 32 H 2.099629 2.152039 6.401075 9.770138 1.080738 33 H 3.229956 2.150800 6.133843 12.303180 3.150020 34 H 3.214924 4.976126 1.978417 8.181295 4.337791 35 H 5.108554 6.101361 3.321217 10.943634 6.142853 36 H 6.974109 8.972910 3.350902 7.706309 8.280227 37 H 6.979360 9.173240 4.068967 5.637106 8.202745 38 H 8.164850 10.402381 5.836394 3.487609 9.234816 39 H 6.665403 8.738809 4.893290 3.488196 7.544914 40 H 5.159927 7.246316 2.520733 5.647889 6.256510 41 H 4.110420 4.391721 4.985087 10.808737 4.449002 42 H 7.003665 6.004576 8.298705 14.987675 6.939976 43 H 6.625850 5.928466 7.431467 14.701744 6.849084 44 H 3.264248 3.971087 4.035050 10.905944 4.128826 45 H 2.521532 4.196622 2.733673 9.136856 3.756200 46 H 5.583379 6.871548 2.968403 9.613042 6.584722 47 H 6.623832 7.853596 3.464564 10.531394 7.699820 48 H 6.029640 6.830790 4.169450 11.308833 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339683 1.550136 0.000000 14 C 4.754983 2.547374 1.559963 0.000000 15 C 5.827247 3.914046 2.551046 1.534591 0.000000 16 C 5.435068 2.956863 2.518793 1.506664 2.483359 17 C 7.216297 4.762573 4.810621 3.914174 4.677916 18 C 6.680956 4.355718 4.268604 3.669743 4.344291 19 C 10.414843 8.933310 8.936891 8.922528 9.254890 20 C 7.408290 5.334128 5.287147 4.936554 5.475463 21 C 8.397413 6.367065 6.524182 6.143349 6.765245 22 C 9.284346 7.446953 7.594046 7.342823 7.879586 23 C 9.285515 7.636726 7.628374 7.536951 7.918384 24 C 8.402857 6.804529 6.607810 6.599982 6.859437 25 C 7.418385 5.607390 5.350824 5.237071 5.548791 26 C 3.205110 2.506571 1.523981 2.531171 3.006480 27 C 3.592922 3.568787 2.536968 3.623756 3.675405 28 C 4.221228 4.698804 3.806976 4.768884 4.683788 29 C 4.521298 5.054432 4.348115 5.121327 5.137405 30 C 4.214099 4.367921 3.843129 4.414490 4.679851 31 C 3.558439 3.090519 2.553829 3.112257 3.643504 32 H 3.132475 4.460901 5.181559 6.618765 7.568367 33 H 1.081515 2.856848 3.537759 4.810468 5.840015 34 H 4.349030 2.645338 1.931025 2.509583 3.071827 35 H 4.876854 2.762378 2.165312 1.092980 2.159899 36 H 8.138792 5.719134 5.868577 4.950108 5.679093 37 H 8.632765 6.514277 6.807181 6.304177 7.042526 38 H 10.123237 8.306640 8.554140 8.274256 8.860667 39 H 8.657817 7.269039 6.956992 7.080240 7.202114 40 H 6.865063 5.126952 4.638923 4.612756 4.771639 41 H 3.906393 3.820735 2.739676 3.875073 3.819049 42 H 5.344941 6.099453 5.431050 6.173115 6.106484 43 H 4.867190 5.044433 4.688196 5.085136 5.397042 44 H 2.736028 1.091207 2.188964 2.810540 4.234358 45 H 3.312024 1.091441 2.178588 2.765477 4.189007 46 H 6.001425 4.198233 2.769884 2.164881 1.091995 47 H 6.785693 4.710392 3.502150 2.169638 1.092015 48 H 5.788074 4.239786 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024268 2.501930 3.721212 1.401048 22 C 5.973090 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939364 3.765107 2.454999 2.421154 25 C 4.155709 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758794 10.319577 6.777487 27 C 4.886736 7.252574 6.585413 10.596392 7.417761 28 C 6.136787 8.537789 7.935461 11.943671 8.799117 29 C 6.574813 8.974340 8.560616 12.967924 9.573781 30 C 5.854499 8.179360 7.946965 12.750299 9.092487 31 C 4.506597 6.813995 6.585672 11.490543 7.752113 32 H 6.802828 8.040621 7.145050 9.018867 7.253690 33 H 5.688110 7.593675 7.199302 11.311535 8.078158 34 H 2.489304 4.244961 3.229116 7.127222 3.829818 35 H 2.120823 4.259110 4.328722 9.803628 5.703624 36 H 3.488731 1.079879 2.209933 6.601519 2.936603 37 H 4.818113 2.734895 2.724665 4.588569 2.160818 38 H 6.861873 5.068420 4.649415 2.673559 3.405615 39 H 6.185298 5.879615 4.636445 2.673580 3.405811 40 H 3.776286 4.027404 2.685773 4.597580 2.150696 41 H 4.924928 7.180512 6.337256 9.863882 6.984222 42 H 7.639951 10.041083 9.638727 13.993005 10.647194 43 H 6.488305 8.720051 8.631044 13.624682 9.850640 44 H 3.342974 5.069728 4.941480 9.816897 6.063120 45 H 2.571672 3.923355 3.505851 8.053118 4.429543 46 H 2.756884 4.791185 4.174094 8.553865 5.068590 47 H 2.695078 4.494731 4.395837 9.426898 5.581210 48 H 3.437677 5.711745 5.399163 10.229288 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038245 9.086640 9.048510 7.955371 6.740413 27 C 8.739096 9.657155 9.422633 8.215964 7.123590 28 C 10.121005 11.043043 10.790856 9.565842 8.493944 29 C 10.854809 11.875922 11.752468 10.585755 9.433722 30 C 10.305465 11.423966 11.461806 10.391244 9.153568 31 C 8.942510 10.082161 10.175671 9.154066 7.887093 32 H 8.053712 8.509242 8.218729 7.431132 6.914207 33 H 9.089985 10.064619 10.129386 9.234856 8.168243 34 H 5.155054 6.041610 5.872902 4.756722 3.573805 35 H 6.798207 8.069751 8.394607 7.545757 6.169690 36 H 2.924851 4.245392 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326800 9.130194 8.762001 7.500258 6.509139 42 H 11.934108 12.945623 12.796048 11.609964 10.478158 43 H 11.013446 12.184002 12.307544 11.286111 10.016417 44 H 7.009713 8.170492 8.489877 7.732995 6.498133 45 H 5.364857 6.456197 6.741722 6.029272 4.846773 46 H 6.425385 7.411050 7.280340 6.125266 4.893873 47 H 6.780567 7.934224 8.075910 7.110738 5.798487 48 H 7.825671 8.926512 8.915918 7.805346 6.523521 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533437 5.463481 6.245065 7.015395 7.070370 33 H 3.044842 3.539158 3.907186 3.884166 3.429541 34 H 3.199745 3.616810 5.002702 5.884060 5.638978 35 H 2.742982 4.022203 4.969743 5.021730 4.065987 36 H 7.287378 8.326564 9.605334 10.008506 9.167053 37 H 8.326590 9.166235 10.530203 11.147919 10.474857 38 H 10.060573 10.676100 12.062221 12.863708 12.365140 39 H 8.191980 8.270344 9.572090 10.686430 10.632202 40 H 5.930929 6.198300 7.549123 8.540839 8.353764 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410215 3.874690 3.380777 2.166445 1.083593 44 H 2.746501 3.990505 4.917597 4.969241 4.035035 45 H 3.457249 4.471190 5.688345 6.113788 5.417551 46 H 3.347454 3.694218 4.800321 5.516619 5.289988 47 H 4.007617 4.731010 5.656731 5.990198 5.435511 48 H 2.667856 3.178202 3.938752 4.281070 3.911001 31 32 33 34 35 31 C 0.000000 32 H 6.376356 0.000000 33 H 2.971976 4.165201 0.000000 34 H 4.434405 4.966553 4.925352 0.000000 35 H 2.796668 7.125226 4.720297 3.515150 0.000000 36 H 7.805781 8.861785 8.518114 5.285648 5.201921 37 H 9.093334 8.518669 9.255049 5.684078 6.805465 38 H 11.009726 9.277776 10.904912 7.065650 8.938849 39 H 9.467688 7.466527 9.520780 5.037304 8.088514 40 H 7.143576 6.520114 7.581331 2.783058 5.628320 41 H 3.371842 5.124914 4.128167 3.185747 4.516334 42 H 3.388286 7.773797 4.646183 6.937073 6.028489 43 H 2.134549 7.863631 3.942394 6.556770 4.534123 44 H 2.799698 5.165078 2.694327 3.631156 2.580018 45 H 4.099134 4.604470 3.798633 2.526114 3.094572 46 H 4.288488 7.319823 6.177199 2.624048 3.062932 47 H 4.442072 8.545883 6.759338 3.893949 2.514806 48 H 3.111708 7.776617 5.647106 3.725491 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257285 8.866617 10.172120 7.449915 5.536327 42 H 11.070717 12.231004 13.937750 11.671632 9.565948 43 H 9.655854 11.097133 13.091959 11.581323 9.260916 44 H 5.955758 7.009182 8.973098 8.261405 6.070437 45 H 4.829083 5.474668 7.277644 6.601034 4.538324 46 H 5.804380 6.861015 8.438263 6.353401 4.009254 47 H 5.388499 6.968862 8.867510 7.527507 5.133029 48 H 6.710699 8.105455 9.918219 8.070856 5.680692 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484828 5.966552 4.506726 0.000000 45 H 4.552402 7.169209 6.066714 1.778070 0.000000 46 H 3.522707 6.479627 6.126783 4.755434 4.377643 47 H 4.895992 6.910682 6.020160 4.915379 4.848559 48 H 3.518292 5.183619 4.622033 4.442277 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8918760934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000034 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2411. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000247 -0.000002976 -0.000001240 2 9 -0.000000897 -0.000001349 -0.000000263 3 9 0.000001161 0.000002875 0.000000794 4 8 0.000000612 0.000000754 0.000000366 5 7 -0.000002092 0.000000926 0.000000905 6 7 -0.000001892 0.000001147 0.000000811 7 7 -0.000002728 0.000002065 0.000001597 8 7 0.000000651 -0.000000936 -0.000000629 9 7 0.000001273 0.000001314 0.000000127 10 6 -0.000002703 0.000002482 0.000001935 11 6 -0.000002819 0.000001074 0.000001416 12 6 -0.000001303 -0.000000383 0.000000177 13 6 -0.000000279 0.000000134 0.000000018 14 6 0.000000735 -0.000001039 -0.000000580 15 6 0.000001745 -0.000000865 -0.000000848 16 6 0.000000163 -0.000001548 -0.000000727 17 6 -0.000000006 -0.000002602 -0.000001067 18 6 0.000000431 -0.000001505 -0.000000786 19 6 0.000001141 0.000000744 0.000000017 20 6 0.000000579 -0.000000929 -0.000000465 21 6 0.000000172 -0.000001440 -0.000000591 22 6 0.000000398 -0.000000891 -0.000000500 23 6 0.000000929 0.000000214 -0.000000124 24 6 0.000001312 0.000000786 -0.000000167 25 6 0.000001385 0.000000067 -0.000000303 26 6 -0.000000018 0.000000454 -0.000000067 27 6 0.000000429 0.000001452 0.000000565 28 6 0.000000378 0.000001822 0.000000787 29 6 0.000000132 0.000001249 0.000000338 30 6 -0.000000441 0.000000080 0.000000279 31 6 -0.000000430 -0.000000388 0.000000088 32 1 -0.000002753 0.000002918 0.000001991 33 1 -0.000002563 0.000000926 0.000001073 34 1 0.000000445 0.000000589 0.000000040 35 1 0.000000136 -0.000001740 -0.000000768 36 1 0.000000067 -0.000003314 -0.000001339 37 1 -0.000000286 -0.000002265 -0.000000856 38 1 0.000000035 -0.000001279 -0.000000539 39 1 0.000001858 0.000001580 0.000000132 40 1 0.000001525 0.000000574 -0.000000209 41 1 0.000000802 0.000002058 0.000000572 42 1 0.000000135 0.000001521 0.000000571 43 1 -0.000000841 -0.000000431 0.000000038 44 1 -0.000001890 -0.000000899 0.000000164 45 1 -0.000001478 -0.000000553 0.000000133 46 1 0.000002273 -0.000000190 -0.000000729 47 1 0.000002307 -0.000001632 -0.000001328 48 1 0.000001963 -0.000000648 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000075 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 58 72 107 DE= 1.59D-11 DEPred=-2.57D-11 R=-6.19D-01 Trust test=-6.19D-01 RLast= 1.06D-04 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 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 Eigenvalues --- 0.00156 0.00203 0.00230 0.00453 0.00517 Eigenvalues --- 0.00736 0.00897 0.01046 0.01508 0.01644 Eigenvalues --- 0.01666 0.01832 0.01875 0.01977 0.02106 Eigenvalues --- 0.02130 0.02150 0.02154 0.02182 0.02200 Eigenvalues --- 0.02208 0.02211 0.02212 0.02234 0.02247 Eigenvalues --- 0.02260 0.02271 0.02285 0.02372 0.02391 Eigenvalues --- 0.02494 0.02660 0.03374 0.04334 0.04562 Eigenvalues --- 0.04958 0.05142 0.05344 0.05494 0.05548 Eigenvalues --- 0.05666 0.06002 0.06747 0.07020 0.07868 Eigenvalues --- 0.08161 0.08434 0.08767 0.09535 0.12570 Eigenvalues --- 0.13678 0.15158 0.15766 0.15895 0.15955 Eigenvalues --- 0.15977 0.15989 0.15991 0.16001 0.16009 Eigenvalues --- 0.16014 0.16031 0.16205 0.17507 0.18159 Eigenvalues --- 0.18695 0.19644 0.21231 0.21984 0.22066 Eigenvalues --- 0.22306 0.22871 0.23003 0.23449 0.23669 Eigenvalues --- 0.24138 0.24526 0.24683 0.24878 0.24890 Eigenvalues --- 0.25071 0.25142 0.25933 0.26096 0.27942 Eigenvalues --- 0.29233 0.30219 0.30365 0.30595 0.32315 Eigenvalues --- 0.33385 0.33957 0.34529 0.34567 0.34631 Eigenvalues --- 0.34665 0.34879 0.34939 0.35248 0.35452 Eigenvalues --- 0.35483 0.35505 0.35559 0.35581 0.35601 Eigenvalues --- 0.35751 0.36003 0.36163 0.37075 0.37694 Eigenvalues --- 0.38734 0.39206 0.40134 0.42119 0.42544 Eigenvalues --- 0.42630 0.43727 0.45515 0.45698 0.45836 Eigenvalues --- 0.46611 0.46996 0.47154 0.47643 0.48023 Eigenvalues --- 0.48117 0.49416 0.50220 0.51192 0.51824 Eigenvalues --- 0.53374 0.54031 0.54947 0.55902 0.60290 Eigenvalues --- 0.64911 0.67766 1.29867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.24987591D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64810 0.35190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 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-3.13388 D99 3.13786 0.00000 0.00000 0.00000 0.00000 3.13786 D100 0.00418 -0.00000 -0.00000 0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 -0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.048540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947529 6.664974 2 9 0 -2.011436 10.803167 2.889711 3 9 0 2.350516 9.529321 -0.057322 4 8 0 1.107020 8.410688 4.442315 5 7 0 1.134141 11.170772 5.057474 6 7 0 2.182754 10.901524 5.860807 7 7 0 2.701610 12.555770 4.412619 8 7 0 -0.483077 7.355956 6.490683 9 7 0 3.712706 4.224898 12.039292 10 6 0 3.095461 11.756188 5.439178 11 6 0 1.462081 12.153098 4.199046 12 6 0 -0.086757 10.392977 5.137942 13 6 0 -0.044989 9.172827 4.182739 14 6 0 -1.330254 8.307992 4.366149 15 6 0 -1.303608 7.079412 3.446993 16 6 0 -1.463267 7.860873 5.798779 17 6 0 -2.194699 7.255972 8.035856 18 6 0 -0.876004 7.013151 7.769685 19 6 0 2.938087 4.698205 11.320444 20 6 0 0.107471 6.424424 8.696817 21 6 0 -0.142999 6.371958 10.074295 22 6 0 0.779598 5.803743 10.938387 23 6 0 1.975767 5.285702 10.427636 24 6 0 2.242409 5.340209 9.055298 25 6 0 1.310176 5.907514 8.199262 26 6 0 0.061122 9.664453 2.744141 27 6 0 1.175337 9.353111 1.965870 28 6 0 1.265909 9.842396 0.671858 29 6 0 0.286737 10.640923 0.103431 30 6 0 -0.829756 10.957566 0.870869 31 6 0 -0.920162 10.467491 2.162849 32 1 0 4.075911 11.808993 5.890757 33 1 0 0.774358 12.537240 3.458002 34 1 0 0.973658 7.975169 5.303823 35 1 0 -2.195498 8.928296 4.118797 36 1 0 -2.751212 7.051477 8.938416 37 1 0 -1.057097 6.792493 10.479355 38 1 0 0.584386 5.766259 12.004019 39 1 0 3.171399 4.937462 8.667831 40 1 0 1.505817 5.947220 7.133999 41 1 0 1.965629 8.736285 2.373687 42 1 0 0.400114 11.002522 -0.911415 43 1 0 -1.629012 11.578384 0.483638 44 1 0 -0.935042 11.038181 4.903726 45 1 0 -0.171284 10.052967 6.171621 46 1 0 -0.415693 6.478954 3.655581 47 1 0 -2.191487 6.465249 3.611228 48 1 0 -1.283150 7.386046 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828338 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455305 3.837835 5.507729 2.827936 0.000000 6 N 5.987663 5.140847 6.077445 3.061632 1.348120 7 N 7.641819 5.253919 5.409532 4.441318 2.188839 8 N 2.555507 5.214032 7.458494 2.799407 4.384324 9 N 9.343823 12.639392 13.278575 9.056738 10.180371 10 C 7.260445 5.786919 5.977073 4.017463 2.082112 11 C 6.584028 3.949936 5.078405 3.767079 1.345142 12 C 4.072483 2.987839 5.803187 2.416293 1.449839 13 C 4.022181 2.863012 4.882997 1.405475 2.479373 14 C 2.842632 2.978216 5.882756 2.440626 3.840141 15 C 3.723276 3.831179 5.624491 2.928155 5.027475 16 C 1.734116 4.173758 7.184886 2.957815 4.272177 17 C 1.716956 6.252918 9.556497 5.014804 5.939495 18 C 2.539532 6.282322 8.831964 4.117874 5.355612 19 C 8.188708 11.525865 12.374913 8.027701 9.185485 20 C 3.984514 7.575330 9.555448 4.800534 6.068500 21 C 4.696658 8.645514 10.901204 6.118674 7.058909 22 C 6.071681 9.877514 11.715517 7.007304 7.969682 23 C 6.755360 10.156796 11.317380 6.807667 8.011306 24 C 6.293536 9.271114 10.029965 5.656550 7.155859 25 C 4.977568 7.949331 9.075847 4.519050 6.132187 26 C 5.240839 2.369252 3.620467 2.355764 2.961735 27 C 6.417438 3.621003 2.346359 2.650587 3.586587 28 C 7.575756 4.072216 1.343909 4.036259 4.584275 29 C 7.801881 3.615422 2.349614 4.946992 5.053848 30 C 6.868984 2.344341 3.607707 4.795093 4.629256 31 C 5.549121 1.353472 4.062839 3.679113 3.618511 32 H 8.065813 6.861032 6.599511 4.739281 3.123412 33 H 6.731891 3.330257 4.887674 4.255346 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209100 35 H 2.834442 2.249371 6.202214 3.358453 4.122658 36 H 2.452820 7.156065 10.634409 6.078514 6.864858 37 H 4.417723 8.637069 11.407174 6.614213 7.305316 38 H 6.771090 10.732163 12.757578 8.027796 8.818474 39 H 7.120635 9.729077 9.893802 5.846362 7.485937 40 H 4.918539 7.346106 8.078371 3.670542 5.633436 41 H 6.582491 4.511688 2.585895 2.263282 3.717636 42 H 8.834339 4.505982 2.589182 5.989970 6.016207 43 H 7.291892 2.556638 4.508652 5.761189 5.359211 44 H 4.094747 2.295672 6.138693 3.359559 2.079119 45 H 3.531323 3.836650 6.740431 2.705853 2.048157 46 H 4.207398 4.672447 5.544574 2.582479 5.136189 47 H 3.481068 4.401197 6.593678 3.918620 5.940823 48 H 4.619243 3.528185 4.881577 3.307367 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480452 6.441943 0.000000 9 N 9.224520 11.339836 7.628577 0.000000 10 C 1.319566 1.359512 5.768331 10.033087 0.000000 11 C 2.201648 1.320678 5.661078 11.375022 2.088874 12 C 2.435536 3.602604 3.348204 10.005486 3.474997 13 C 3.281333 4.363594 2.969772 10.016371 4.256151 14 C 4.615370 5.856765 2.477443 10.048892 5.712128 15 C 5.708745 6.853080 3.164459 10.350810 6.722563 16 C 4.747935 6.427262 1.301709 8.885663 6.007063 17 C 6.097786 8.074004 2.308075 7.753214 7.414883 18 C 5.302760 7.402015 1.381215 6.860041 6.610613 19 C 8.298152 10.464955 6.488034 1.157928 9.188535 20 C 5.691589 7.916900 2.466481 5.385886 6.925894 21 C 6.609053 8.853581 3.731780 4.830894 7.807808 22 C 7.330623 9.584865 4.877067 3.508256 8.428293 23 C 7.241287 9.463676 5.082467 2.596092 8.246552 24 C 6.413779 8.592418 4.250736 3.508549 7.414095 25 C 5.583002 7.776507 2.869318 4.832098 6.709121 26 C 3.968031 4.256255 4.434172 11.372012 4.565719 27 C 4.310801 4.309654 5.216598 11.584932 4.639561 28 C 5.374714 4.839104 6.565064 12.913623 5.453183 29 C 6.067139 5.297863 7.223614 13.977389 6.132124 30 C 5.829051 5.250600 6.683868 13.809289 6.075737 31 C 4.846789 4.747589 5.348162 12.568913 5.340440 32 H 2.099629 2.152039 6.401080 9.770102 1.080738 33 H 3.229956 2.150799 6.133840 12.303148 3.150019 34 H 3.214918 4.976139 1.978418 8.181288 4.337796 35 H 5.108554 6.101358 3.321216 10.943631 6.142852 36 H 6.974135 8.972923 3.350902 7.706310 8.280251 37 H 6.979381 9.173250 4.068968 5.637106 8.202768 38 H 8.164850 10.402376 5.836393 3.487609 9.234819 39 H 6.665347 8.738772 4.893290 3.488196 7.544866 40 H 5.159883 7.246293 2.520733 5.647889 6.256477 41 H 4.110403 4.391740 4.985090 10.808738 4.448997 42 H 7.003642 6.004566 8.298706 14.987671 6.939953 43 H 6.625832 5.928446 7.431463 14.701729 6.849062 44 H 3.264251 3.971083 4.035032 10.905902 4.128826 45 H 2.521538 4.196621 2.733657 9.136812 3.756203 46 H 5.583374 6.871562 2.968412 9.613066 6.584726 47 H 6.623830 7.853602 3.464576 10.531426 7.699822 48 H 6.029630 6.830794 4.169456 11.308852 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339692 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827257 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956863 2.518794 1.506664 2.483359 17 C 7.216301 4.762576 4.810624 3.914175 4.677915 18 C 6.680955 4.355709 4.268603 3.669743 4.344296 19 C 10.414813 8.933276 8.936879 8.922528 9.254909 20 C 7.408281 5.334110 5.287141 4.936554 5.475473 21 C 8.397405 6.367051 6.524179 6.143349 6.765253 22 C 9.284331 7.446932 7.594040 7.342823 7.879598 23 C 9.285491 7.636696 7.628364 7.536952 7.918401 24 C 8.402830 6.804495 6.607797 6.599983 6.859457 25 C 7.418365 5.607360 5.350813 5.237073 5.548809 26 C 3.205119 2.506571 1.523982 2.531170 3.006481 27 C 3.592941 3.568788 2.536969 3.623756 3.675405 28 C 4.221242 4.698803 3.806976 4.768884 4.683789 29 C 4.521302 5.054431 4.348115 5.121327 5.137408 30 C 4.214093 4.367920 3.843129 4.414491 4.679854 31 C 3.558434 3.090517 2.553829 3.112257 3.643507 32 H 3.132476 4.460902 5.181556 6.618766 7.568366 33 H 1.081515 2.856848 3.537775 4.810474 5.840031 34 H 4.349043 2.645334 1.931024 2.509585 3.071830 35 H 4.876851 2.762379 2.165311 1.092980 2.159899 36 H 8.138796 5.719138 5.868580 4.950109 5.679091 37 H 8.632765 6.514272 6.807182 6.304176 7.042529 38 H 10.123224 8.306622 8.554135 8.274256 8.860677 39 H 8.657784 7.268999 6.956977 7.080242 7.202138 40 H 6.865041 5.126919 4.638909 4.612759 4.771661 41 H 3.906419 3.820736 2.739676 3.875073 3.819048 42 H 5.344943 6.099452 5.431050 6.173115 6.106487 43 H 4.867177 5.044431 4.688196 5.085136 5.397046 44 H 2.736022 1.091208 2.188964 2.810536 4.234356 45 H 3.312021 1.091441 2.178588 2.765479 4.189008 46 H 6.001441 4.198233 2.769886 2.164881 1.091995 47 H 6.785699 4.710392 3.502150 2.169638 1.092015 48 H 5.788082 4.239785 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236326 5.758793 10.319569 6.777484 27 C 4.886738 7.252577 6.585415 10.596390 7.417762 28 C 6.136788 8.537791 7.935463 11.943670 8.799119 29 C 6.574814 8.974340 8.560616 12.967919 9.573781 30 C 5.854498 8.179360 7.946963 12.750288 9.092483 31 C 4.506597 6.813995 6.585669 11.490530 7.752107 32 H 6.802839 8.040648 7.145064 9.018838 7.253694 33 H 5.688112 7.593672 7.199296 11.311506 8.078146 34 H 2.489307 4.244966 3.229119 7.127215 3.829817 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734892 2.724664 4.588569 2.160819 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185299 5.879616 4.636446 2.673580 3.405811 40 H 3.776287 4.027406 2.685774 4.597581 2.150696 41 H 4.924930 7.180517 6.337260 9.863884 6.984227 42 H 7.639951 10.041084 9.638727 13.993001 10.647194 43 H 6.488303 8.720049 8.631040 13.624669 9.850634 44 H 3.342967 5.069723 4.941465 9.816858 6.063096 45 H 2.571674 3.923361 3.505841 8.053076 4.429520 46 H 2.756884 4.791182 4.174099 8.553889 5.068602 47 H 2.695079 4.494729 4.395846 9.426928 5.581227 48 H 3.437677 5.711744 5.399168 10.229305 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038243 9.086635 9.048503 7.955363 6.740406 27 C 8.739099 9.657157 9.422632 8.215961 7.123588 28 C 10.121008 11.043045 10.790856 9.565841 8.493944 29 C 10.854808 11.875920 11.752464 10.585752 9.433720 30 C 10.305460 11.423959 11.461798 10.391236 9.153562 31 C 8.942503 10.082152 10.175660 9.154056 7.887084 32 H 8.053729 8.509246 8.218711 7.431098 6.914185 33 H 9.089972 10.064599 10.129363 9.234834 8.168227 34 H 5.155058 6.041611 5.872897 4.756712 3.573796 35 H 6.798204 8.069747 8.394605 7.545755 6.169690 36 H 2.924849 4.245391 5.261185 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326808 9.130200 8.762004 7.500258 6.509139 42 H 11.934108 12.945621 12.796046 11.609962 10.478157 43 H 11.013438 12.183991 12.307533 11.286101 10.016409 44 H 7.009691 8.170463 8.489842 7.732958 6.498101 45 H 5.364839 6.456170 6.741684 6.029228 4.846735 46 H 6.425395 7.411065 7.280361 6.125290 4.893895 47 H 6.780579 7.934242 8.075937 7.110770 5.798515 48 H 7.825678 8.926523 8.915933 7.805364 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533424 5.463463 6.245040 7.015367 7.070345 33 H 3.044866 3.539198 3.907225 3.884191 3.429550 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022201 4.969740 5.021727 4.065985 36 H 7.287380 8.326567 9.605336 10.008507 9.167052 37 H 8.326590 9.166240 10.530208 11.147919 10.474852 38 H 10.060569 10.676103 12.062224 12.863706 12.365132 39 H 8.191970 8.270339 9.572088 10.686426 10.632193 40 H 5.930921 6.198296 7.549121 8.540837 8.353759 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990509 4.917601 4.969244 4.035037 45 H 3.457249 4.471189 5.688344 6.113788 5.417551 46 H 3.347458 3.694222 4.800327 5.516626 5.289994 47 H 4.007617 4.731010 5.656731 5.990198 5.435512 48 H 2.667856 3.178199 3.938751 4.281072 3.911005 31 32 33 34 35 31 C 0.000000 32 H 6.376337 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966556 4.925370 0.000000 35 H 2.796666 7.125225 4.720294 3.515151 0.000000 36 H 7.805781 8.861817 8.518109 5.285653 5.201922 37 H 9.093330 8.518702 9.255039 5.684085 6.805461 38 H 11.009718 9.277788 10.904892 7.065652 8.938845 39 H 9.467676 7.466474 9.520754 5.037290 8.088514 40 H 7.143569 6.520078 7.581316 2.783041 5.628321 41 H 3.371842 5.124902 4.128212 3.185749 4.516332 42 H 3.388286 7.773766 4.646206 6.937074 6.028487 43 H 2.134549 7.863604 3.942390 6.556770 4.534121 44 H 2.799699 5.165079 2.694317 3.631151 2.580015 45 H 4.099134 4.604474 3.798629 2.526105 3.094578 46 H 4.288493 7.319825 6.177223 2.624053 3.062932 47 H 4.442073 8.545884 6.759348 3.893954 2.514805 48 H 3.111712 7.776608 5.647124 3.725492 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294410 4.960135 4.302289 0.000000 40 H 4.753694 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866626 10.172127 7.449912 5.536324 42 H 11.070717 12.231004 13.937749 11.671629 9.565948 43 H 9.655853 11.097126 13.091948 11.581313 9.260911 44 H 5.955754 7.009166 8.973070 8.261364 6.070404 45 H 4.829091 5.474662 7.277621 6.600984 4.538282 46 H 5.804376 6.861020 8.438276 6.353430 4.009281 47 H 5.388496 6.968867 8.867525 7.527544 5.133063 48 H 6.710697 8.105458 9.918228 8.070878 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966555 4.506727 0.000000 45 H 4.552400 7.169208 6.066714 1.778070 0.000000 46 H 3.522710 6.479634 6.126790 4.755432 4.377642 47 H 4.895990 6.910683 6.020161 4.915375 4.848562 48 H 3.518287 5.183622 4.622039 4.442277 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358969 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922418633 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000020 -0.000009 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2616 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000064 -0.000002917 -0.000001201 2 9 -0.000001087 -0.000001279 -0.000000233 3 9 0.000000985 0.000002911 0.000000966 4 8 0.000000421 0.000000913 0.000000204 5 7 -0.000002267 0.000000537 0.000000974 6 7 -0.000002071 0.000001604 0.000001267 7 7 -0.000002747 0.000002118 0.000001797 8 7 0.000000633 -0.000000932 -0.000000534 9 7 0.000001334 0.000001202 0.000000210 10 6 -0.000002601 0.000002273 0.000001479 11 6 -0.000002430 0.000001205 0.000001177 12 6 -0.000001322 -0.000000224 0.000000227 13 6 -0.000000055 -0.000000059 0.000000094 14 6 0.000000555 -0.000001124 -0.000000652 15 6 0.000001825 -0.000000914 -0.000000890 16 6 0.000000401 -0.000001531 -0.000000776 17 6 0.000000151 -0.000002611 -0.000001105 18 6 0.000000450 -0.000001493 -0.000000801 19 6 0.000000800 0.000000986 -0.000000344 20 6 0.000000608 -0.000000915 -0.000000584 21 6 0.000000239 -0.000001426 -0.000000582 22 6 0.000000633 -0.000000999 -0.000000538 23 6 0.000001065 0.000000128 -0.000000012 24 6 0.000001330 0.000000701 0.000000149 25 6 0.000001245 0.000000120 -0.000000270 26 6 0.000000012 0.000000383 0.000000222 27 6 0.000000479 0.000001497 0.000000486 28 6 0.000000531 0.000001898 0.000000463 29 6 0.000000077 0.000001145 0.000000560 30 6 -0.000000409 0.000000078 0.000000081 31 6 -0.000000381 -0.000000309 -0.000000061 32 1 -0.000002849 0.000002932 0.000002008 33 1 -0.000002636 0.000000818 0.000001002 34 1 0.000000481 0.000000551 0.000000074 35 1 0.000000119 -0.000001744 -0.000000748 36 1 0.000000019 -0.000003293 -0.000001367 37 1 -0.000000302 -0.000002240 -0.000000855 38 1 0.000000027 -0.000001260 -0.000000596 39 1 0.000001801 0.000001573 0.000000121 40 1 0.000001518 0.000000570 -0.000000211 41 1 0.000000881 0.000002027 0.000000626 42 1 0.000000125 0.000001496 0.000000602 43 1 -0.000000824 -0.000000470 0.000000042 44 1 -0.000001844 -0.000000909 0.000000167 45 1 -0.000001490 -0.000000587 0.000000168 46 1 0.000002261 -0.000000186 -0.000000716 47 1 0.000002300 -0.000001627 -0.000001308 48 1 0.000001946 -0.000000617 -0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000061 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 58 72 108 DE= 9.09D-12 DEPred=-2.05D-11 R=-4.44D-01 Trust test=-4.44D-01 RLast= 6.52D-05 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 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00143 0.00187 0.00278 0.00302 0.00476 Eigenvalues --- 0.00719 0.00861 0.00989 0.01375 0.01640 Eigenvalues --- 0.01656 0.01764 0.01859 0.01979 0.02104 Eigenvalues --- 0.02126 0.02149 0.02156 0.02182 0.02197 Eigenvalues --- 0.02207 0.02210 0.02212 0.02234 0.02245 Eigenvalues --- 0.02264 0.02272 0.02288 0.02344 0.02388 Eigenvalues --- 0.02493 0.02709 0.03335 0.04410 0.04611 Eigenvalues --- 0.04910 0.05058 0.05145 0.05490 0.05575 Eigenvalues --- 0.05659 0.06004 0.06736 0.06939 0.07904 Eigenvalues --- 0.08147 0.08383 0.08843 0.09419 0.12642 Eigenvalues --- 0.14117 0.15222 0.15682 0.15887 0.15948 Eigenvalues --- 0.15976 0.15983 0.15990 0.16001 0.16004 Eigenvalues --- 0.16018 0.16034 0.16196 0.17570 0.18070 Eigenvalues --- 0.18784 0.19740 0.21297 0.21973 0.22143 Eigenvalues --- 0.22289 0.22920 0.22951 0.23417 0.23644 Eigenvalues --- 0.24026 0.24472 0.24658 0.24825 0.24941 Eigenvalues --- 0.25065 0.25131 0.25962 0.26106 0.27878 Eigenvalues --- 0.29217 0.30009 0.30294 0.30597 0.31739 Eigenvalues --- 0.33388 0.33890 0.34484 0.34553 0.34611 Eigenvalues --- 0.34629 0.34754 0.34939 0.35269 0.35424 Eigenvalues --- 0.35481 0.35505 0.35560 0.35578 0.35601 Eigenvalues --- 0.35772 0.35994 0.36155 0.36756 0.37867 Eigenvalues --- 0.38503 0.39196 0.39928 0.41899 0.42522 Eigenvalues --- 0.42620 0.43589 0.45560 0.45733 0.45837 Eigenvalues --- 0.46530 0.47053 0.47213 0.47499 0.47987 Eigenvalues --- 0.48243 0.49375 0.50186 0.51261 0.51898 Eigenvalues --- 0.53425 0.53896 0.54973 0.55974 0.60272 Eigenvalues --- 0.65114 0.67508 1.30019 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-7.54164437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43370192D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94791 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94483 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91251 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.572289D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963028 7.947599 6.665003 2 9 0 -2.011458 10.803132 2.889675 3 9 0 2.350552 9.529337 -0.057295 4 8 0 1.107029 8.410731 4.442339 5 7 0 1.134103 11.170812 5.057474 6 7 0 2.182700 10.901596 5.860839 7 7 0 2.701582 12.555794 4.412607 8 7 0 -0.483070 7.355953 6.490685 9 7 0 3.712683 4.224791 12.039254 10 6 0 3.095415 11.756245 5.439199 11 6 0 1.462060 12.153110 4.199019 12 6 0 -0.086787 10.393006 5.137934 13 6 0 -0.044991 9.172845 4.182745 14 6 0 -1.330244 8.307990 4.366153 15 6 0 -1.303568 7.079398 3.447013 16 6 0 -1.463257 7.860888 5.798788 17 6 0 -2.194675 7.256038 8.035884 18 6 0 -0.875991 7.013175 7.769697 19 6 0 2.938071 4.698121 11.320413 20 6 0 0.107478 6.424422 8.696819 21 6 0 -0.142962 6.371998 10.074305 22 6 0 0.779628 5.803755 10.938385 23 6 0 1.975760 5.285646 10.427617 24 6 0 2.242372 5.340113 9.055272 25 6 0 1.310147 5.907445 8.199247 26 6 0 0.061125 9.664457 2.744142 27 6 0 1.175354 9.353128 1.965886 28 6 0 1.265931 9.842399 0.671868 29 6 0 0.286747 10.640898 0.103422 30 6 0 -0.829760 10.957528 0.870843 31 6 0 -0.920169 10.467468 2.162828 32 1 0 4.075854 11.809069 5.890798 33 1 0 0.774350 12.537224 3.457949 34 1 0 0.973661 7.975201 5.303840 35 1 0 -2.195497 8.928274 4.118787 36 1 0 -2.751181 7.051568 8.938453 37 1 0 -1.057031 6.792585 10.479377 38 1 0 0.584439 5.766302 12.004023 39 1 0 3.171334 4.937313 8.667792 40 1 0 1.505764 5.947120 7.133978 41 1 0 1.965653 8.736322 2.373720 42 1 0 0.400129 11.002487 -0.911428 43 1 0 -1.629024 11.578325 0.483596 44 1 0 -0.935078 11.038197 4.903702 45 1 0 -0.171323 10.053004 6.171615 46 1 0 -0.415641 6.478961 3.655614 47 1 0 -2.191435 6.465219 3.611252 48 1 0 -1.283111 7.386019 2.398837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828318 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660481 4.226027 4.800451 0.000000 5 N 5.455248 3.837851 5.507726 2.827927 0.000000 6 N 5.987595 5.140863 6.077465 3.061636 1.348120 7 N 7.641764 5.253941 5.409499 4.441287 2.188840 8 N 2.555508 5.214046 7.458488 2.799409 4.384346 9 N 9.343821 12.639429 13.278558 9.056746 10.180448 10 C 7.260380 5.786938 5.977072 4.017446 2.082112 11 C 6.583980 3.949956 5.078367 3.767048 1.345143 12 C 4.072433 2.987847 5.803184 2.416291 1.449838 13 C 4.022160 2.863015 4.882996 1.405474 2.479372 14 C 2.842635 2.978216 5.882758 2.440627 3.840141 15 C 3.723310 3.831179 5.624497 2.928156 5.027474 16 C 1.734116 4.173759 7.184885 2.957812 4.272168 17 C 1.716956 6.252912 9.556490 5.014790 5.939456 18 C 2.539531 6.282330 8.831956 4.117868 5.355611 19 C 8.188706 11.525898 12.374896 8.027707 9.185555 20 C 3.984514 7.575349 9.555437 4.800534 6.068526 21 C 4.696662 8.645527 10.901179 6.118656 7.058902 22 C 6.071683 9.877534 11.715492 7.007291 7.969697 23 C 6.755359 10.156826 11.317365 6.807672 8.011366 24 C 6.293533 9.271151 10.029964 5.656576 7.155955 25 C 4.977565 7.949362 9.075849 4.519077 6.132272 26 C 5.240825 2.369253 3.620467 2.355763 2.961739 27 C 6.417430 3.621003 2.346359 2.650585 3.586586 28 C 7.575752 4.072217 1.343908 4.036257 4.584277 29 C 7.801874 3.615421 2.349614 4.946990 5.053855 30 C 6.868974 2.344340 3.607707 4.795092 4.629269 31 C 5.549107 1.353472 4.062838 3.679113 3.618522 32 H 8.065743 6.861051 6.599520 4.739268 3.123412 33 H 6.731854 3.330276 4.887611 4.255308 2.134242 34 H 4.165459 4.768262 5.749168 0.974504 3.209107 35 H 2.834438 2.249373 6.202217 3.358454 4.122662 36 H 2.452820 7.156056 10.634402 6.078499 6.864809 37 H 4.417729 8.637071 11.407141 6.614180 7.305270 38 H 6.771094 10.732179 12.757545 8.027775 8.818469 39 H 7.120631 9.729121 9.893811 5.846404 7.486067 40 H 4.918532 7.346142 8.078388 3.670598 5.633556 41 H 6.582484 4.511688 2.585894 2.263279 3.717627 42 H 8.834334 4.505982 2.589182 5.989969 6.016214 43 H 7.291881 2.556638 4.508652 5.761188 5.359226 44 H 4.094698 2.295682 6.138690 3.359558 2.079121 45 H 3.531257 3.836655 6.740430 2.705853 2.048156 46 H 4.207434 4.672445 5.544574 2.582479 5.136184 47 H 3.481120 4.401199 6.593686 3.918620 5.940822 48 H 4.619271 3.528182 4.881588 3.307371 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480471 6.441953 0.000000 9 N 9.224607 11.339915 7.628574 0.000000 10 C 1.319566 1.359512 5.768340 10.033173 0.000000 11 C 2.201648 1.320678 5.661093 11.375097 2.088874 12 C 2.435535 3.602604 3.348233 10.005552 3.474995 13 C 3.281339 4.363581 2.969781 10.016392 4.256147 14 C 4.615371 5.856758 2.477440 10.048886 5.712123 15 C 5.708749 6.853066 3.164433 10.350757 6.722556 16 C 4.747921 6.427248 1.301709 8.885661 6.007046 17 C 6.097731 8.073963 2.308075 7.753212 7.414829 18 C 5.302749 7.402007 1.381215 6.860039 6.610598 19 C 8.298230 10.465024 6.488031 1.157928 9.188610 20 C 5.691609 7.916917 2.466480 5.385884 6.925907 21 C 6.609028 8.853564 3.731779 4.830892 7.807779 22 C 7.330625 9.584869 4.877065 3.508255 8.428289 23 C 7.241352 9.463731 5.082465 2.596091 8.246611 24 C 6.413895 8.592512 4.250736 3.508547 7.414204 25 C 5.583104 7.776586 2.869319 4.832097 6.709211 26 C 3.968047 4.256245 4.434176 11.372025 4.565723 27 C 4.310819 4.309627 5.216597 11.584931 4.639560 28 C 5.374735 4.839083 6.565062 12.913619 5.453188 29 C 6.067161 5.297860 7.223615 13.977394 6.132139 30 C 5.829074 5.250611 6.683873 13.809306 6.075757 31 C 4.846808 4.747598 5.348170 12.568935 5.340456 32 H 2.099628 2.152039 6.401086 9.770193 1.080738 33 H 3.229956 2.150800 6.133854 12.303217 3.150020 34 H 3.214936 4.976127 1.978417 8.181297 4.337794 35 H 5.108556 6.101361 3.321219 10.943634 6.142854 36 H 6.974067 8.972871 3.350902 7.706307 8.280185 37 H 6.979306 9.173191 4.068965 5.637105 8.202690 38 H 8.164826 10.402360 5.836391 3.487608 9.234789 39 H 6.665511 8.738908 4.893290 3.488195 7.545025 40 H 5.160034 7.246406 2.520734 5.647888 6.256612 41 H 4.110416 4.391698 4.985085 10.808727 4.448984 42 H 7.003666 6.004564 8.298706 14.987673 6.939969 43 H 6.625854 5.928467 7.431470 14.701753 6.849086 44 H 3.264248 3.971092 4.035064 10.905974 4.128829 45 H 2.521530 4.196624 2.733692 9.136890 3.756200 46 H 5.583376 6.871537 2.968382 9.613000 6.584711 47 H 6.623831 7.853590 3.464542 10.531350 7.699813 48 H 6.029642 6.830785 4.169435 11.308801 6.893052 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339677 1.550137 0.000000 14 C 4.754981 2.547375 1.559964 0.000000 15 C 5.827243 3.914048 2.551047 1.534591 0.000000 16 C 5.435063 2.956859 2.518791 1.506664 2.483360 17 C 7.216270 4.762549 4.810610 3.914175 4.677928 18 C 6.680954 4.355717 4.268602 3.669741 4.344284 19 C 10.414879 8.933338 8.936897 8.922522 9.254859 20 C 7.408303 5.334141 5.287149 4.936551 5.475446 21 C 8.397400 6.367057 6.524172 6.143346 6.765236 22 C 9.284345 7.446955 7.594040 7.342819 7.879571 23 C 9.285546 7.636751 7.628380 7.536947 7.918356 24 C 8.402916 6.804575 6.607828 6.599979 6.859401 25 C 7.418439 5.607434 5.350844 5.237069 5.548757 26 C 3.205103 2.506572 1.523982 2.531172 3.006484 27 C 3.592908 3.568786 2.536968 3.623757 3.675410 28 C 4.221214 4.698804 3.806976 4.768886 4.683794 29 C 4.521290 5.054433 4.348115 5.121328 5.137411 30 C 4.214097 4.367924 3.843130 4.414491 4.679855 31 C 3.558438 3.090522 2.553830 3.112258 3.643507 32 H 3.132475 4.460900 5.181553 6.618761 7.568360 33 H 1.081515 2.856848 3.537753 4.810465 5.840012 34 H 4.349033 2.645346 1.931026 2.509579 3.071814 35 H 4.876856 2.762382 2.165313 1.092980 2.159899 36 H 8.138757 5.719104 5.868564 4.950109 5.679109 37 H 8.632724 6.514247 6.807161 6.304173 7.042527 38 H 10.123221 8.306630 8.554128 8.274251 8.860655 39 H 8.657902 7.269101 6.957020 7.080237 7.202070 40 H 6.865144 5.127018 4.638957 4.612755 4.771595 41 H 3.906375 3.820732 2.739675 3.875074 3.819053 42 H 5.344932 6.099453 5.431051 6.173116 6.106490 43 H 4.867191 5.044436 4.688197 5.085137 5.397047 44 H 2.736034 1.091207 2.188966 2.810542 4.234362 45 H 3.312026 1.091441 2.178588 2.765477 4.189006 46 H 6.001418 4.198233 2.769885 2.164881 1.091995 47 H 6.785690 4.710393 3.502151 2.169638 1.092015 48 H 5.788072 4.239789 2.812119 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737126 6.608793 5.702116 0.000000 20 C 3.595723 2.535414 1.474245 4.227956 0.000000 21 C 4.715932 3.024270 2.501931 3.721211 1.401048 22 C 5.973089 4.402285 3.774170 2.455045 2.421081 23 C 6.315439 5.195705 4.263963 1.438163 2.789794 24 C 5.539918 4.939363 3.765107 2.454997 2.421154 25 C 4.155709 3.758878 2.487238 3.722133 1.400448 26 C 3.861018 6.236316 5.758792 10.319580 6.777488 27 C 4.886736 7.252569 6.585409 10.596388 7.417758 28 C 6.136787 8.537785 7.935458 11.943665 8.799114 29 C 6.574813 8.974335 8.560613 12.967922 9.573781 30 C 5.854498 8.179354 7.946964 12.750303 9.092490 31 C 4.506596 6.813988 6.585671 11.490550 7.752117 32 H 6.802820 8.040586 7.145042 9.018916 7.253701 33 H 5.688105 7.593651 7.199300 11.311568 8.078170 34 H 2.489300 4.244951 3.229110 7.127223 3.829816 35 H 2.120823 4.259110 4.328723 9.803628 5.703625 36 H 3.488731 1.079879 2.209933 6.601517 2.936602 37 H 4.818112 2.734900 2.724665 4.588568 2.160818 38 H 6.861872 5.068423 4.649416 2.673559 3.405615 39 H 6.185298 5.879612 4.636444 2.673579 3.405811 40 H 3.776285 4.027399 2.685771 4.597579 2.150696 41 H 4.924927 7.180506 6.337251 9.863873 6.984217 42 H 7.639951 10.041079 9.638724 13.993002 10.647193 43 H 6.488304 8.720045 8.631044 13.624690 9.850644 44 H 3.342969 5.069701 4.941479 9.816925 6.063132 45 H 2.571666 3.923324 3.505850 8.053150 4.429559 46 H 2.756886 4.791197 4.174085 8.553825 5.068568 47 H 2.695079 4.494749 4.395829 9.426856 5.581188 48 H 3.437677 5.711755 5.399157 10.229257 6.520965 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791967 2.407344 1.386971 0.000000 26 C 8.038235 9.086633 9.048513 7.955385 6.740428 27 C 8.739082 9.657142 9.422630 8.215973 7.123601 28 C 10.120992 11.043030 10.790852 9.565849 8.493953 29 C 10.854799 11.875913 11.752467 10.585764 9.433732 30 C 10.305459 11.423963 11.461811 10.391257 9.153581 31 C 8.942505 10.082159 10.175678 9.154082 7.887108 32 H 8.053687 8.509233 8.218769 7.431214 6.914278 33 H 9.089975 10.064620 10.129415 9.234908 8.168290 34 H 5.155040 6.041600 5.872903 4.756738 3.573824 35 H 6.798208 8.069752 8.394608 7.545758 6.169692 36 H 2.924856 4.245395 5.261184 5.279991 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150513 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326782 9.130176 8.761993 7.500264 6.509148 42 H 11.934098 12.945613 12.796047 11.609972 10.478167 43 H 11.013443 12.184001 12.307552 11.286126 10.016431 44 H 7.009707 8.170495 8.489903 7.733038 6.498174 45 H 5.364848 6.456200 6.741752 6.029324 4.846824 46 H 6.425371 7.411028 7.280304 6.125220 4.893831 47 H 6.780559 7.934206 8.075873 7.110687 5.798438 48 H 7.825662 8.926497 8.915891 7.805312 6.523490 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533432 5.463469 6.245053 7.015389 7.070369 33 H 3.044833 3.539142 3.907170 3.884155 3.429537 34 H 3.199744 3.616808 5.002700 5.884058 5.638978 35 H 2.742983 4.022203 4.969744 5.021730 4.065988 36 H 7.287369 8.326557 9.605329 10.008500 9.167045 37 H 8.326570 9.166212 10.530182 11.147900 10.474842 38 H 10.060560 10.676080 12.062202 12.863693 12.365132 39 H 8.192003 8.270363 9.572106 10.686447 10.632222 40 H 5.930956 6.198325 7.549144 8.540859 8.353785 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410215 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990507 4.917600 4.969245 4.035041 45 H 3.457249 4.471188 5.688345 6.113789 5.417554 46 H 3.347457 3.694222 4.800326 5.516623 5.289991 47 H 4.007620 4.731016 5.656739 5.990205 5.435517 48 H 2.667861 3.178209 3.938761 4.281077 3.911006 31 32 33 34 35 31 C 0.000000 32 H 6.376355 0.000000 33 H 2.971973 4.165201 0.000000 34 H 4.434405 4.966555 4.925353 0.000000 35 H 2.796669 7.125226 4.720299 3.515148 0.000000 36 H 7.805772 8.861740 8.518082 5.285637 5.201922 37 H 9.093320 8.518607 9.255014 5.684054 6.805466 38 H 11.009719 9.277744 10.904900 7.065633 8.938850 39 H 9.467712 7.466651 9.520853 5.037330 8.088516 40 H 7.143601 6.520222 7.581400 2.783101 5.628320 41 H 3.371841 5.124896 4.128149 3.185743 4.516335 42 H 3.388286 7.773790 4.646171 6.937071 6.028490 43 H 2.134549 7.863633 3.942394 6.556770 4.534124 44 H 2.799704 5.165080 2.694333 3.631163 2.580023 45 H 4.099137 4.604469 3.798636 2.526121 3.094575 46 H 4.288490 7.319811 6.177192 2.624032 3.062932 47 H 4.442076 8.545875 6.759336 3.893935 2.514806 48 H 3.111712 7.776611 5.647104 3.725480 2.483793 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294404 4.960136 4.302289 0.000000 40 H 4.753685 4.298188 4.959725 2.479197 0.000000 41 H 8.257279 8.866589 10.172095 7.449931 5.536353 42 H 11.070712 12.230986 13.937735 11.671647 9.565967 43 H 9.655847 11.097122 13.091954 11.581345 9.260937 44 H 5.955724 7.009153 8.973090 8.261463 6.070494 45 H 4.829046 5.474634 7.277635 6.601102 4.538397 46 H 5.804396 6.861012 8.438245 6.353346 4.009199 47 H 5.388524 6.968872 8.867500 7.527442 5.132963 48 H 6.710713 8.105455 9.918207 8.070814 5.680653 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484828 5.966556 4.506733 0.000000 45 H 4.552398 7.169210 6.066717 1.778069 0.000000 46 H 3.522711 6.479632 6.126786 4.755436 4.377640 47 H 4.895996 6.910690 6.020165 4.915382 4.848557 48 H 3.518298 5.183627 4.622038 4.442283 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722490 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921804418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000033 0.000026 -0.000027 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1125. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2588 2498. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000275 -0.000002916 -0.000001369 2 9 -0.000000737 -0.000001437 -0.000000210 3 9 0.000001260 0.000002850 0.000000669 4 8 0.000000736 0.000000474 0.000000325 5 7 -0.000001839 0.000001319 0.000000689 6 7 -0.000001588 0.000000652 0.000000668 7 7 -0.000002881 0.000001544 0.000001559 8 7 0.000000158 -0.000000839 -0.000000508 9 7 0.000001021 0.000001441 -0.000000167 10 6 -0.000002814 0.000002994 0.000002276 11 6 -0.000003021 0.000001232 0.000001483 12 6 -0.000001696 -0.000000875 0.000000207 13 6 -0.000000593 0.000000569 -0.000000167 14 6 0.000000944 -0.000001037 -0.000000446 15 6 0.000001853 -0.000000615 -0.000000647 16 6 0.000000513 -0.000001830 -0.000000690 17 6 0.000000061 -0.000002736 -0.000001120 18 6 0.000000589 -0.000001532 -0.000000602 19 6 0.000001866 0.000000306 0.000000871 20 6 0.000000752 -0.000000913 -0.000000538 21 6 0.000000174 -0.000001523 -0.000000883 22 6 0.000000212 -0.000000749 -0.000000589 23 6 0.000000756 0.000000338 -0.000000472 24 6 0.000001214 0.000000833 -0.000000216 25 6 0.000001061 0.000000306 -0.000000235 26 6 -0.000000220 0.000000333 0.000000022 27 6 0.000000831 0.000001336 0.000000321 28 6 0.000000053 0.000001874 0.000001183 29 6 0.000000370 0.000001248 0.000000026 30 6 -0.000000317 0.000000059 0.000000343 31 6 -0.000000804 -0.000000160 0.000000316 32 1 -0.000002745 0.000002958 0.000001958 33 1 -0.000002446 0.000000870 0.000001015 34 1 0.000000468 0.000000603 0.000000115 35 1 0.000000061 -0.000001554 -0.000000844 36 1 0.000000082 -0.000003282 -0.000001365 37 1 -0.000000287 -0.000002278 -0.000000853 38 1 0.000000083 -0.000001322 -0.000000449 39 1 0.000001889 0.000001555 0.000000152 40 1 0.000001532 0.000000562 -0.000000200 41 1 0.000000777 0.000002093 0.000000516 42 1 0.000000078 0.000001485 0.000000641 43 1 -0.000000850 -0.000000461 0.000000039 44 1 -0.000001968 -0.000000761 -0.000000091 45 1 -0.000001353 -0.000000496 0.000000245 46 1 0.000002270 -0.000000177 -0.000000742 47 1 0.000002224 -0.000001683 -0.000001343 48 1 0.000001991 -0.000000656 -0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003282 RMS 0.000001274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000763 RMS 0.000000144 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 23 38 51 57 58 72 109 DE= 3.91D-11 DEPred=-3.57D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00158 0.00192 0.00279 0.00341 0.00482 Eigenvalues --- 0.00738 0.00893 0.01072 0.01468 0.01643 Eigenvalues --- 0.01669 0.01775 0.01862 0.01978 0.02104 Eigenvalues --- 0.02132 0.02150 0.02156 0.02182 0.02198 Eigenvalues --- 0.02209 0.02211 0.02212 0.02234 0.02247 Eigenvalues --- 0.02263 0.02271 0.02294 0.02354 0.02407 Eigenvalues --- 0.02494 0.02706 0.03354 0.04419 0.04590 Eigenvalues --- 0.04910 0.05140 0.05208 0.05459 0.05581 Eigenvalues --- 0.05658 0.05989 0.06698 0.06962 0.07275 Eigenvalues --- 0.08104 0.08395 0.08847 0.09353 0.12486 Eigenvalues --- 0.14023 0.15075 0.15691 0.15879 0.15951 Eigenvalues --- 0.15962 0.15983 0.15991 0.16001 0.16004 Eigenvalues --- 0.16012 0.16033 0.16249 0.17594 0.18039 Eigenvalues --- 0.18694 0.19731 0.21221 0.21851 0.21989 Eigenvalues --- 0.22183 0.22805 0.22947 0.23457 0.23699 Eigenvalues --- 0.24037 0.24488 0.24663 0.24826 0.24897 Eigenvalues --- 0.25074 0.25135 0.25969 0.26192 0.27526 Eigenvalues --- 0.29255 0.29881 0.30361 0.30619 0.31695 Eigenvalues --- 0.33347 0.33759 0.34390 0.34550 0.34591 Eigenvalues --- 0.34623 0.34728 0.34913 0.35262 0.35420 Eigenvalues --- 0.35482 0.35503 0.35548 0.35582 0.35600 Eigenvalues --- 0.35771 0.35984 0.36149 0.36513 0.37629 Eigenvalues --- 0.38128 0.39231 0.40110 0.41961 0.42532 Eigenvalues --- 0.42588 0.43451 0.45305 0.45627 0.45838 Eigenvalues --- 0.46551 0.47033 0.47151 0.47525 0.47974 Eigenvalues --- 0.48411 0.49492 0.49844 0.50403 0.51804 Eigenvalues --- 0.53403 0.53920 0.54969 0.55941 0.60307 Eigenvalues --- 0.65105 0.67727 1.29841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.77733479D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57650108D-03 Quartic linear search produced a step of -0.72627. Iteration 1 RMS(Cart)= 0.00003545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94791 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71773 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.040401D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947546 6.664981 2 9 0 -2.011443 10.803152 2.889700 3 9 0 2.350531 9.529333 -0.057312 4 8 0 1.107023 8.410699 4.442322 5 7 0 1.134129 11.170784 5.057474 6 7 0 2.182738 10.901544 5.860815 7 7 0 2.701600 12.555778 4.412617 8 7 0 -0.483075 7.355955 6.490684 9 7 0 3.712699 4.224866 12.039280 10 6 0 3.095446 11.756206 5.439185 11 6 0 1.462073 12.153103 4.199040 12 6 0 -0.086767 10.392984 5.137938 13 6 0 -0.044990 9.172832 4.182740 14 6 0 -1.330251 8.307991 4.366150 15 6 0 -1.303597 7.079407 3.446998 16 6 0 -1.463264 7.860876 5.798781 17 6 0 -2.194692 7.255989 8.035864 18 6 0 -0.876000 7.013158 7.769689 19 6 0 2.938082 4.698180 11.320434 20 6 0 0.107473 6.424423 8.696818 21 6 0 -0.142984 6.371978 10.074299 22 6 0 0.779611 5.803754 10.938387 23 6 0 1.975765 5.285685 10.427630 24 6 0 2.242394 5.340173 9.055289 25 6 0 1.310164 5.907486 8.199257 26 6 0 0.061124 9.664453 2.744141 27 6 0 1.175344 9.353118 1.965875 28 6 0 1.265918 9.842401 0.671862 29 6 0 0.286741 10.640918 0.103429 30 6 0 -0.829757 10.957554 0.870861 31 6 0 -0.920164 10.467482 2.162842 32 1 0 4.075893 11.809017 5.890769 33 1 0 0.774353 12.537238 3.457988 34 1 0 0.973660 7.975179 5.303829 35 1 0 -2.195497 8.928290 4.118795 36 1 0 -2.751203 7.051501 8.938427 37 1 0 -1.057070 6.792534 10.479363 38 1 0 0.584409 5.766285 12.004022 39 1 0 3.171373 4.937404 8.667818 40 1 0 1.505795 5.947177 7.133991 41 1 0 1.965639 8.736300 2.373698 42 1 0 0.400120 11.002515 -0.911417 43 1 0 -1.629017 11.578364 0.483625 44 1 0 -0.935053 11.038185 4.903715 45 1 0 -0.171298 10.052978 6.171618 46 1 0 -0.415680 6.478954 3.655592 47 1 0 -2.191474 6.465242 3.611232 48 1 0 -1.283137 7.386037 2.398825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660492 4.226026 4.800454 0.000000 5 N 5.455289 3.837840 5.507724 2.827934 0.000000 6 N 5.987644 5.140852 6.077445 3.061633 1.348120 7 N 7.641803 5.253927 5.409517 4.441310 2.188839 8 N 2.555507 5.214035 7.458494 2.799407 4.384330 9 N 9.343822 12.639402 13.278569 9.056739 10.180394 10 C 7.260427 5.786925 5.977067 4.017459 2.082112 11 C 6.584015 3.949943 5.078391 3.767072 1.345142 12 C 4.072470 2.987841 5.803183 2.416293 1.449838 13 C 4.022176 2.863012 4.882997 1.405475 2.479373 14 C 2.842633 2.978214 5.882759 2.440626 3.840140 15 C 3.723285 3.831176 5.624498 2.928156 5.027475 16 C 1.734116 4.173757 7.184888 2.957814 4.272175 17 C 1.716956 6.252916 9.556497 5.014800 5.939484 18 C 2.539531 6.282323 8.831963 4.117872 5.355612 19 C 8.188707 11.525874 12.374908 8.027702 9.185506 20 C 3.984514 7.575335 9.555446 4.800534 6.068507 21 C 4.696660 8.645514 10.901195 6.118666 7.058902 22 C 6.071682 9.877517 11.715507 7.007298 7.969682 23 C 6.755360 10.156804 11.317376 6.807668 8.011324 24 C 6.293534 9.271126 10.029968 5.656560 7.155893 25 C 4.977566 7.949341 9.075851 4.519060 6.132218 26 C 5.240836 2.369252 3.620467 2.355763 2.961736 27 C 6.417437 3.621003 2.346359 2.650587 3.586584 28 C 7.575756 4.072216 1.343909 4.036259 4.584273 29 C 7.801880 3.615422 2.349614 4.946991 5.053848 30 C 6.868981 2.344341 3.607707 4.795093 4.629259 31 C 5.549117 1.353472 4.062838 3.679113 3.618514 32 H 8.065793 6.861038 6.599508 4.739278 3.123412 33 H 6.731881 3.330265 4.887654 4.255338 2.134242 34 H 4.165471 4.768259 5.749173 0.974504 3.209101 35 H 2.834441 2.249369 6.202217 3.358453 4.122658 36 H 2.452820 7.156062 10.634409 6.078510 6.864844 37 H 4.417726 8.637064 11.407161 6.614198 7.305293 38 H 6.771092 10.732164 12.757565 8.027786 8.818465 39 H 7.120632 9.729092 9.893810 5.846378 7.485985 40 H 4.918535 7.346119 8.078382 3.670564 5.633482 41 H 6.582491 4.511688 2.585895 2.263282 3.717630 42 H 8.834339 4.505982 2.589182 5.989970 6.016207 43 H 7.291888 2.556638 4.508652 5.761188 5.359215 44 H 4.094735 2.295673 6.138688 3.359559 2.079120 45 H 3.531304 3.836650 6.740430 2.705854 2.048156 46 H 4.207405 4.672445 5.544582 2.582481 5.136190 47 H 3.481082 4.401192 6.593685 3.918622 5.940822 48 H 4.619251 3.528181 4.881584 3.307367 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480457 6.441946 0.000000 9 N 9.224546 11.339859 7.628575 0.000000 10 C 1.319566 1.359512 5.768333 10.033112 0.000000 11 C 2.201648 1.320678 5.661083 11.375044 2.088874 12 C 2.435536 3.602604 3.348212 10.005506 3.474997 13 C 3.281334 4.363591 2.969774 10.016377 4.256150 14 C 4.615369 5.856763 2.477443 10.048890 5.712126 15 C 5.708746 6.853077 3.164452 10.350794 6.722562 16 C 4.747931 6.427258 1.301709 8.885662 6.007058 17 C 6.097770 8.073993 2.308075 7.753214 7.414867 18 C 5.302756 7.402013 1.381215 6.860040 6.610608 19 C 8.298175 10.464975 6.488033 1.157928 9.188557 20 C 5.691594 7.916905 2.466481 5.385886 6.925898 21 C 6.609040 8.853570 3.731779 4.830893 7.807793 22 C 7.330618 9.584860 4.877066 3.508256 8.428286 23 C 7.241306 9.463692 5.082466 2.596092 8.246570 24 C 6.413819 8.592452 4.250737 3.508548 7.414134 25 C 5.583038 7.776537 2.869319 4.832097 6.709155 26 C 3.968035 4.256252 4.434173 11.372015 4.565720 27 C 4.310803 4.309644 5.216599 11.584931 4.639558 28 C 5.374716 4.839095 6.565064 12.913621 5.453181 29 C 6.067143 5.297860 7.223615 13.977390 6.132126 30 C 5.829057 5.250603 6.683869 13.809293 6.075742 31 C 4.846794 4.747593 5.348164 12.568918 5.340445 32 H 2.099629 2.152039 6.401081 9.770130 1.080738 33 H 3.229956 2.150799 6.133845 12.303169 3.150019 34 H 3.214921 4.976135 1.978418 8.181289 4.337795 35 H 5.108553 6.101358 3.321217 10.943631 6.142851 36 H 6.974116 8.972908 3.350902 7.706309 8.280232 37 H 6.979349 9.173221 4.068965 5.637106 8.202733 38 H 8.164835 10.402362 5.836392 3.487609 9.234800 39 H 6.665406 8.738824 4.893291 3.488195 7.544925 40 H 5.159940 7.246339 2.520735 5.647888 6.256531 41 H 4.110402 4.391724 4.985090 10.808734 4.448989 42 H 7.003646 6.004563 8.298706 14.987670 6.939955 43 H 6.625838 5.928452 7.431465 14.701735 6.849069 44 H 3.264251 3.971085 4.035042 10.905925 4.128827 45 H 2.521537 4.196622 2.733668 9.136836 3.756203 46 H 5.583376 6.871558 2.968403 9.613046 6.584725 47 H 6.623831 7.853599 3.464569 10.531407 7.699821 48 H 6.029631 6.830791 4.169450 11.308836 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339689 1.550136 0.000000 14 C 4.754985 2.547373 1.559963 0.000000 15 C 5.827254 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956862 2.518793 1.506664 2.483359 17 C 7.216292 4.762569 4.810620 3.914175 4.677919 18 C 6.680955 4.355712 4.268602 3.669743 4.344293 19 C 10.414833 8.933295 8.936884 8.922526 9.254895 20 C 7.408287 5.334119 5.287143 4.936553 5.475466 21 C 8.397398 6.367049 6.524174 6.143347 6.765249 22 C 9.284330 7.446936 7.594038 7.342821 7.879591 23 C 9.285507 7.636713 7.628368 7.536950 7.918389 24 C 8.402861 6.804523 6.607808 6.599982 6.859440 25 C 7.418393 5.607387 5.350825 5.237072 5.548793 26 C 3.205116 2.506570 1.523981 2.531171 3.006482 27 C 3.592931 3.568786 2.536969 3.623758 3.675410 28 C 4.221232 4.698801 3.806976 4.768886 4.683794 29 C 4.521298 5.054430 4.348115 5.121328 5.137410 30 C 4.214094 4.367920 3.843129 4.414490 4.679854 31 C 3.558436 3.090518 2.553829 3.112257 3.643506 32 H 3.132476 4.460901 5.181555 6.618764 7.568365 33 H 1.081515 2.856848 3.537770 4.810473 5.840027 34 H 4.349041 2.645337 1.931025 2.509584 3.071828 35 H 4.876851 2.762378 2.165311 1.092980 2.159899 36 H 8.138785 5.719129 5.868576 4.950109 5.679096 37 H 8.632742 6.514257 6.807171 6.304174 7.042530 38 H 10.123215 8.306619 8.554130 8.274253 8.860672 39 H 8.657829 7.269036 6.956993 7.080242 7.202117 40 H 6.865083 5.126956 4.638929 4.612759 4.771640 41 H 3.906405 3.820733 2.739676 3.875076 3.819054 42 H 5.344939 6.099450 5.431050 6.173116 6.106489 43 H 4.867182 5.044432 4.688196 5.085135 5.397045 44 H 2.736024 1.091208 2.188963 2.810536 4.234356 45 H 3.312022 1.091441 2.178588 2.765478 4.189007 46 H 6.001438 4.198234 2.769887 2.164881 1.091995 47 H 6.785697 4.710391 3.502151 2.169638 1.092015 48 H 5.788079 4.239785 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715932 3.024269 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939364 3.765107 2.454999 2.421154 25 C 4.155709 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319572 6.777484 27 C 4.886738 7.252576 6.585414 10.596389 7.417761 28 C 6.136789 8.537791 7.935463 11.943669 8.799117 29 C 6.574814 8.974339 8.560615 12.967919 9.573781 30 C 5.854498 8.179358 7.946963 12.750292 9.092484 31 C 4.506596 6.813993 6.585669 11.490535 7.752109 32 H 6.802834 8.040630 7.145057 9.018862 7.253696 33 H 5.688111 7.593666 7.199298 11.311525 8.078153 34 H 2.489306 4.244962 3.229116 7.127217 3.829817 35 H 2.120823 4.259110 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818111 2.734897 2.724664 4.588569 2.160818 38 H 6.861872 5.068421 4.649415 2.673559 3.405615 39 H 6.185299 5.879614 4.636445 2.673580 3.405811 40 H 3.776287 4.027402 2.685773 4.597580 2.150696 41 H 4.924931 7.180515 6.337259 9.863881 6.984225 42 H 7.639952 10.041083 9.638727 13.993001 10.647194 43 H 6.488303 8.720047 8.631040 13.624674 9.850636 44 H 3.342969 5.069719 4.941470 9.816879 6.063108 45 H 2.571672 3.923351 3.505844 8.053099 4.429532 46 H 2.756883 4.791185 4.174094 8.553869 5.068591 47 H 2.695080 4.494737 4.395844 9.426911 5.581219 48 H 3.437677 5.711747 5.399165 10.229290 6.520982 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086632 9.048506 7.955371 6.740415 27 C 8.739092 9.657150 9.422631 8.215967 7.123595 28 C 10.121001 11.043038 10.790854 9.565846 8.493950 29 C 10.854803 11.875916 11.752465 10.585758 9.433726 30 C 10.305457 11.423957 11.461801 10.391244 9.153569 31 C 8.942501 10.082152 10.175664 9.154065 7.887093 32 H 8.053710 8.509236 8.218728 7.431140 6.914220 33 H 9.089968 10.064601 10.129379 9.234861 8.168252 34 H 5.155050 6.041605 5.872898 4.756722 3.573807 35 H 6.798204 8.069748 8.394605 7.545756 6.169691 36 H 2.924853 4.245393 5.261184 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326798 9.130191 8.762001 7.500262 6.509145 42 H 11.934103 12.945617 12.796046 11.609967 10.478162 43 H 11.013436 12.183991 12.307538 11.286110 10.016417 44 H 7.009693 8.170471 8.489862 7.732986 6.498128 45 H 5.364838 6.456177 6.741706 6.029262 4.846767 46 H 6.425388 7.411054 7.280343 6.125268 4.893874 47 H 6.780578 7.934236 8.075922 7.110747 5.798493 48 H 7.825674 8.926515 8.915920 7.805348 6.523522 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533425 5.463462 6.245040 7.015371 7.070351 33 H 3.044859 3.539183 3.907209 3.884181 3.429548 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022203 4.969742 5.021729 4.065985 36 H 7.287377 8.326565 9.605335 10.008506 9.167051 37 H 8.326580 9.166228 10.530196 11.147909 10.474845 38 H 10.060563 10.676093 12.062214 12.863698 12.365128 39 H 8.191983 8.270350 9.572097 10.686436 10.632205 40 H 5.930936 6.198311 7.549133 8.540848 8.353770 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746501 3.990505 4.917596 4.969240 4.035034 45 H 3.457249 4.471188 5.688343 6.113787 5.417550 46 H 3.347460 3.694228 4.800332 5.516629 5.289995 47 H 4.007617 4.731014 5.656736 5.990201 5.435511 48 H 2.667856 3.178204 3.938756 4.281075 3.911005 31 32 33 34 35 31 C 0.000000 32 H 6.376343 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966554 4.925366 0.000000 35 H 2.796666 7.125224 4.720295 3.515150 0.000000 36 H 7.805778 8.861795 8.518102 5.285649 5.201922 37 H 9.093322 8.518662 9.255022 5.684071 6.805461 38 H 11.009714 9.277764 10.904887 7.065643 8.938845 39 H 9.467690 7.466539 9.520793 5.037305 8.088515 40 H 7.143582 6.520135 7.581352 2.783066 5.628322 41 H 3.371842 5.124895 4.128193 3.185749 4.516335 42 H 3.388286 7.773770 4.646195 6.937074 6.028489 43 H 2.134549 7.863613 3.942393 6.556770 4.534121 44 H 2.799698 5.165079 2.694320 3.631154 2.580015 45 H 4.099134 4.604474 3.798630 2.526110 3.094575 46 H 4.288492 7.319824 6.177219 2.624050 3.062932 47 H 4.442071 8.545883 6.759346 3.893952 2.514804 48 H 3.111710 7.776608 5.647120 3.725489 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709136 2.464189 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866612 10.172115 7.449922 5.536339 42 H 11.070717 12.230994 13.937741 11.671639 9.565958 43 H 9.655851 11.097119 13.091946 11.581325 9.260922 44 H 5.955748 7.009157 8.973073 8.261400 6.070439 45 H 4.829079 5.474646 7.277620 6.601027 4.538326 46 H 5.804379 6.861018 8.438267 6.353403 4.009254 47 H 5.388506 6.968874 8.867524 7.527514 5.133032 48 H 6.710702 8.105458 9.918222 8.070857 5.680692 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484828 5.966551 4.506725 0.000000 45 H 4.552399 7.169207 6.066713 1.778070 0.000000 46 H 3.522718 6.479638 6.126789 4.755433 4.377643 47 H 4.895997 6.910685 6.020158 4.915375 4.848561 48 H 3.518293 5.183625 4.622037 4.442276 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922639248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000022 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000032 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3106. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3300 1952. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000122 -0.000002898 -0.000001196 2 9 -0.000000967 -0.000001330 -0.000000299 3 9 0.000001009 0.000002883 0.000000904 4 8 0.000000472 0.000000911 0.000000161 5 7 -0.000001953 0.000000863 0.000000898 6 7 -0.000002010 0.000001247 0.000001071 7 7 -0.000003107 0.000002289 0.000001829 8 7 0.000000610 -0.000000926 -0.000000604 9 7 0.000001293 0.000001288 0.000000164 10 6 -0.000002578 0.000002171 0.000001599 11 6 -0.000002458 0.000001194 0.000001132 12 6 -0.000001462 -0.000000198 0.000000317 13 6 -0.000000102 -0.000000139 0.000000054 14 6 0.000000531 -0.000001082 -0.000000554 15 6 0.000001856 -0.000000861 -0.000000869 16 6 0.000000383 -0.000001515 -0.000000765 17 6 0.000000133 -0.000002664 -0.000001196 18 6 0.000000405 -0.000001504 -0.000000659 19 6 0.000001182 0.000000710 0.000000053 20 6 0.000000604 -0.000000927 -0.000000542 21 6 0.000000183 -0.000001444 -0.000000583 22 6 0.000000235 -0.000000814 -0.000000463 23 6 0.000001010 0.000000202 -0.000000232 24 6 0.000001397 0.000000748 -0.000000161 25 6 0.000001280 0.000000130 -0.000000285 26 6 -0.000000027 0.000000409 0.000000156 27 6 0.000000510 0.000001442 0.000000458 28 6 0.000000608 0.000001812 0.000000606 29 6 0.000000051 0.000001204 0.000000473 30 6 -0.000000449 0.000000122 0.000000209 31 6 -0.000000529 -0.000000206 -0.000000019 32 1 -0.000002790 0.000002913 0.000001988 33 1 -0.000002582 0.000000821 0.000001120 34 1 0.000000448 0.000000529 0.000000106 35 1 0.000000120 -0.000001764 -0.000000768 36 1 0.000000024 -0.000003287 -0.000001379 37 1 -0.000000258 -0.000002295 -0.000000861 38 1 0.000000036 -0.000001281 -0.000000521 39 1 0.000001842 0.000001581 0.000000127 40 1 0.000001542 0.000000562 -0.000000192 41 1 0.000000845 0.000002004 0.000000589 42 1 0.000000132 0.000001509 0.000000575 43 1 -0.000000794 -0.000000455 0.000000042 44 1 -0.000001851 -0.000000914 0.000000189 45 1 -0.000001471 -0.000000593 0.000000177 46 1 0.000002283 -0.000000203 -0.000000718 47 1 0.000002305 -0.000001628 -0.000001311 48 1 0.000001938 -0.000000616 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000070 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 58 72 110 DE= -4.91D-11 DEPred=-5.04D-11 R= 9.74D-01 Trust test= 9.74D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00164 0.00195 0.00304 0.00480 0.00501 Eigenvalues --- 0.00743 0.00894 0.01090 0.01562 0.01648 Eigenvalues --- 0.01685 0.01859 0.01926 0.01981 0.02106 Eigenvalues --- 0.02129 0.02151 0.02156 0.02181 0.02200 Eigenvalues --- 0.02208 0.02210 0.02213 0.02234 0.02248 Eigenvalues --- 0.02266 0.02272 0.02301 0.02385 0.02439 Eigenvalues --- 0.02506 0.02697 0.03439 0.04399 0.04590 Eigenvalues --- 0.04996 0.05137 0.05300 0.05466 0.05585 Eigenvalues --- 0.05663 0.05989 0.06787 0.07026 0.07840 Eigenvalues --- 0.08277 0.08383 0.08845 0.09439 0.12670 Eigenvalues --- 0.13925 0.15236 0.15599 0.15884 0.15953 Eigenvalues --- 0.15970 0.15983 0.15991 0.16001 0.16005 Eigenvalues --- 0.16021 0.16036 0.16223 0.17582 0.18106 Eigenvalues --- 0.18604 0.19781 0.21206 0.21960 0.22149 Eigenvalues --- 0.22283 0.22856 0.22959 0.23444 0.23609 Eigenvalues --- 0.24090 0.24473 0.24638 0.24847 0.24958 Eigenvalues --- 0.25076 0.25123 0.25959 0.26180 0.27894 Eigenvalues --- 0.29270 0.29825 0.30268 0.30613 0.31830 Eigenvalues --- 0.33390 0.33892 0.34509 0.34539 0.34610 Eigenvalues --- 0.34638 0.34752 0.34939 0.35249 0.35414 Eigenvalues --- 0.35483 0.35503 0.35554 0.35582 0.35594 Eigenvalues --- 0.35774 0.35981 0.36151 0.36832 0.37563 Eigenvalues --- 0.38364 0.39184 0.40090 0.41899 0.42520 Eigenvalues --- 0.42554 0.43337 0.45446 0.45720 0.45835 Eigenvalues --- 0.46584 0.46932 0.47116 0.47516 0.48012 Eigenvalues --- 0.48337 0.49298 0.50177 0.51007 0.52027 Eigenvalues --- 0.53425 0.53932 0.54951 0.55969 0.60312 Eigenvalues --- 0.65102 0.67649 1.30020 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.04492651D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64024776D-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 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.14153 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11653 0.00000 0.00000 0.00000 0.00000 -3.11653 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D92 -3.13148 0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13786 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.420903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947557 6.664979 2 9 0 -2.011433 10.803157 2.889715 3 9 0 2.350529 9.529340 -0.057316 4 8 0 1.107029 8.410683 4.442315 5 7 0 1.134131 11.170779 5.057468 6 7 0 2.182768 10.901527 5.860769 7 7 0 2.701564 12.555816 4.412610 8 7 0 -0.483076 7.355938 6.490678 9 7 0 3.712691 4.224878 12.039297 10 6 0 3.095452 11.756214 5.439138 11 6 0 1.462036 12.153131 4.199057 12 6 0 -0.086755 10.392967 5.137947 13 6 0 -0.044982 9.172821 4.182740 14 6 0 -1.330245 8.307980 4.366145 15 6 0 -1.303587 7.079397 3.446993 16 6 0 -1.463262 7.860867 5.798776 17 6 0 -2.194692 7.255998 8.035863 18 6 0 -0.876003 7.013151 7.769686 19 6 0 2.938073 4.698187 11.320447 20 6 0 0.107468 6.424416 8.696818 21 6 0 -0.142987 6.371987 10.074301 22 6 0 0.779607 5.803768 10.938393 23 6 0 1.975757 5.285686 10.427638 24 6 0 2.242382 5.340155 9.055296 25 6 0 1.310153 5.907464 8.199259 26 6 0 0.061130 9.664452 2.744144 27 6 0 1.175347 9.353117 1.965873 28 6 0 1.265920 9.842408 0.671863 29 6 0 0.286745 10.640933 0.103438 30 6 0 -0.829750 10.957568 0.870875 31 6 0 -0.920157 10.467488 2.162853 32 1 0 4.075913 11.809023 5.890694 33 1 0 0.774288 12.537281 3.458039 34 1 0 0.973665 7.975159 5.303819 35 1 0 -2.195490 8.928279 4.118787 36 1 0 -2.751203 7.051520 8.938427 37 1 0 -1.057069 6.792555 10.479362 38 1 0 0.584408 5.766313 12.004028 39 1 0 3.171358 4.937376 8.667826 40 1 0 1.505782 5.947142 7.133993 41 1 0 1.965641 8.736293 2.373690 42 1 0 0.400122 11.002536 -0.911407 43 1 0 -1.629009 11.578384 0.483645 44 1 0 -0.935051 11.038161 4.903741 45 1 0 -0.171268 10.052951 6.171625 46 1 0 -0.415671 6.478944 3.655589 47 1 0 -2.191464 6.465231 3.611224 48 1 0 -1.283123 7.386028 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828315 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660492 4.226026 4.800454 0.000000 5 N 5.455278 3.837821 5.507718 2.827945 0.000000 6 N 5.987657 5.140832 6.077398 3.061622 1.348120 7 N 7.641790 5.253890 5.409530 4.441345 2.188839 8 N 2.555507 5.214032 7.458500 2.799413 4.384343 9 N 9.343822 12.639390 13.278586 9.056742 10.180394 10 C 7.260433 5.786895 5.977030 4.017470 2.082111 11 C 6.583990 3.949910 5.078426 3.767110 1.345142 12 C 4.072453 2.987840 5.803185 2.416293 1.449838 13 C 4.022169 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440625 3.840142 15 C 3.723295 3.831187 5.624497 2.928149 5.027475 16 C 1.734116 4.173751 7.184889 2.957817 4.272178 17 C 1.716956 6.252900 9.556498 5.014803 5.939479 18 C 2.539531 6.282313 8.831969 4.117877 5.355617 19 C 8.188708 11.525863 12.374924 8.027706 9.185508 20 C 3.984514 7.575326 9.555456 4.800539 6.068514 21 C 4.696658 8.645498 10.901200 6.118667 7.058898 22 C 6.071681 9.877500 11.715515 7.007299 7.969678 23 C 6.755360 10.156794 11.317390 6.807672 8.011328 24 C 6.293535 9.271123 10.029988 5.656569 7.155908 25 C 4.977568 7.949340 9.075870 4.519071 6.132236 26 C 5.240828 2.369252 3.620467 2.355764 2.961726 27 C 6.417433 3.621003 2.346359 2.650587 3.586580 28 C 7.575751 4.072216 1.343909 4.036259 4.584263 29 C 7.801871 3.615422 2.349614 4.946992 5.053832 30 C 6.868969 2.344340 3.607707 4.795093 4.629239 31 C 5.549105 1.353472 4.062838 3.679113 3.618496 32 H 8.065810 6.861007 6.599449 4.739281 3.123412 33 H 6.731839 3.330228 4.887737 4.255388 2.134242 34 H 4.165474 4.768258 5.749174 0.974504 3.209116 35 H 2.834439 2.249369 6.202209 3.358453 4.122658 36 H 2.452820 7.156044 10.634409 6.078512 6.864835 37 H 4.417723 8.637042 11.407160 6.614197 7.305281 38 H 6.771090 10.732143 12.757569 8.027785 8.818454 39 H 7.120634 9.729094 9.893837 5.846389 7.486006 40 H 4.918537 7.346127 8.078407 3.670582 5.633512 41 H 6.582489 4.511687 2.585895 2.263282 3.717633 42 H 8.834330 4.505982 2.589182 5.989970 6.016190 43 H 7.291874 2.556638 4.508652 5.761189 5.359192 44 H 4.094696 2.295676 6.138702 3.359560 2.079118 45 H 3.531299 3.836659 6.740426 2.705846 2.048158 46 H 4.207415 4.672456 5.544587 2.582473 5.136192 47 H 3.481098 4.401203 6.593683 3.918616 5.940824 48 H 4.619259 3.528199 4.881579 3.307358 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480481 6.441974 0.000000 9 N 9.224560 11.339897 7.628575 0.000000 10 C 1.319566 1.359512 5.768365 10.033150 0.000000 11 C 2.201648 1.320677 5.661100 11.375060 2.088874 12 C 2.435537 3.602604 3.348208 10.005485 3.474997 13 C 3.281323 4.363601 2.969776 10.016373 4.256147 14 C 4.615371 5.856769 2.477442 10.048889 5.712130 15 C 5.708736 6.853088 3.164448 10.350797 6.722560 16 C 4.747946 6.427268 1.301709 8.885662 6.007075 17 C 6.097792 8.073993 2.308075 7.753214 7.414887 18 C 5.302783 7.402032 1.381215 6.860040 6.610640 19 C 8.298193 10.465013 6.488033 1.157928 9.188597 20 C 5.691623 7.916934 2.466481 5.385886 6.925937 21 C 6.609063 8.853584 3.731779 4.830894 7.807824 22 C 7.330639 9.584879 4.877065 3.508256 8.428319 23 C 7.241327 9.463729 5.082466 2.596092 8.246611 24 C 6.413845 8.592505 4.250737 3.508548 7.414185 25 C 5.583069 7.776588 2.869320 4.832098 6.709206 26 C 3.968004 4.256249 4.434176 11.372015 4.565696 27 C 4.310763 4.309656 5.216604 11.584939 4.639531 28 C 5.374670 4.839095 6.565069 12.913631 5.453142 29 C 6.067097 5.297838 7.223617 13.977395 6.132079 30 C 5.829018 5.250568 6.683870 13.809292 6.075696 31 C 4.846763 4.747565 5.348164 12.568914 5.340410 32 H 2.099629 2.152039 6.401119 9.770183 1.080738 33 H 3.229956 2.150799 6.133855 12.303180 3.150019 34 H 3.214927 4.976174 1.978425 8.181291 4.337819 35 H 5.108557 6.101352 3.321218 10.943631 6.142851 36 H 6.974139 8.972902 3.350902 7.706310 8.280251 37 H 6.979370 9.173221 4.068964 5.637106 8.202756 38 H 8.164852 10.402372 5.836391 3.487609 9.234827 39 H 6.665431 8.738890 4.893292 3.488195 7.544981 40 H 5.159975 7.246405 2.520737 5.647888 6.256589 41 H 4.110365 4.391758 4.985097 10.808747 4.448975 42 H 7.003598 6.004537 8.298709 14.987677 6.939903 43 H 6.625801 5.928406 7.431464 14.701731 6.849020 44 H 3.264255 3.971077 4.035024 10.905891 4.128826 45 H 2.521547 4.196621 2.733660 9.136801 3.756209 46 H 5.583363 6.871580 2.968399 9.613050 6.584726 47 H 6.623827 7.853608 3.464564 10.531412 7.699822 48 H 6.029612 6.830797 4.169447 11.308838 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339704 1.550136 0.000000 14 C 4.754991 2.547374 1.559964 0.000000 15 C 5.827268 3.914045 2.551045 1.534591 0.000000 16 C 5.435072 2.956856 2.518792 1.506664 2.483360 17 C 7.216277 4.762550 4.810615 3.914175 4.677925 18 C 6.680959 4.355699 4.268600 3.669742 4.344294 19 C 10.414849 8.933275 8.936880 8.922526 9.254897 20 C 7.408299 5.334105 5.287142 4.936553 5.475467 21 C 8.397393 6.367026 6.524167 6.143345 6.765252 22 C 9.284329 7.446912 7.594031 7.342819 7.879594 23 C 9.285523 7.636695 7.628365 7.536950 7.918390 24 C 8.402895 6.804513 6.607811 6.599984 6.859440 25 C 7.418426 5.607381 5.350829 5.237074 5.548793 26 C 3.205127 2.506571 1.523981 2.531171 3.006486 27 C 3.592962 3.568787 2.536968 3.623756 3.675410 28 C 4.221255 4.698803 3.806976 4.768884 4.683796 29 C 4.521299 5.054431 4.348114 5.121327 5.137417 30 C 4.214078 4.367920 3.843129 4.414491 4.679863 31 C 3.558421 3.090518 2.553828 3.112257 3.643515 32 H 3.132475 4.460902 5.181549 6.618768 7.568359 33 H 1.081515 2.856846 3.537795 4.810479 5.840051 34 H 4.349076 2.645335 1.931024 2.509582 3.071819 35 H 4.876845 2.762383 2.165312 1.092980 2.159899 36 H 8.138763 5.719108 5.868570 4.950109 5.679104 37 H 8.632723 6.514230 6.807161 6.304170 7.042533 38 H 10.123204 8.306591 8.554120 8.274251 8.860675 39 H 8.657875 7.269031 6.956999 7.080244 7.202117 40 H 6.865134 5.126961 4.638940 4.612763 4.771637 41 H 3.906452 3.820735 2.739676 3.875073 3.819049 42 H 5.344938 6.099451 5.431050 6.173116 6.106496 43 H 4.867153 5.044431 4.688196 5.085136 5.397056 44 H 2.736012 1.091208 2.188964 2.810530 4.234354 45 H 3.312018 1.091441 2.178587 2.765485 4.189009 46 H 6.001462 4.198231 2.769886 2.164881 1.091995 47 H 6.785707 4.710392 3.502150 2.169638 1.092015 48 H 5.788093 4.239787 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758792 10.319572 6.777485 27 C 4.886739 7.252575 6.585417 10.596397 7.417767 28 C 6.136789 8.537789 7.935465 11.943678 8.799124 29 C 6.574813 8.974334 8.560615 12.967924 9.573783 30 C 5.854495 8.179349 7.946959 12.750291 9.092482 31 C 4.506593 6.813983 6.585664 11.490531 7.752106 32 H 6.802856 8.040663 7.145100 9.018918 7.253749 33 H 5.688105 7.593633 7.199290 11.311535 8.078154 34 H 2.489309 4.244967 3.229122 7.127220 3.829823 35 H 2.120823 4.259109 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818108 2.734896 2.724664 4.588568 2.160819 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636445 2.673580 3.405811 40 H 3.776290 4.027403 2.685773 4.597581 2.150696 41 H 4.924933 7.180518 6.337265 9.863893 6.984234 42 H 7.639950 10.041078 9.638727 13.993007 10.647197 43 H 6.488299 8.720035 8.631035 13.624670 9.850632 44 H 3.342947 5.069679 4.941440 9.816846 6.063078 45 H 2.571672 3.923337 3.505828 8.053066 4.429510 46 H 2.756884 4.791192 4.174096 8.553873 5.068593 47 H 2.695082 4.494747 4.395846 9.426915 5.581220 48 H 3.437678 5.711753 5.399166 10.229292 6.520983 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038233 9.086627 9.048507 7.955378 6.740423 27 C 8.739092 9.657153 9.422639 8.215981 7.123609 28 C 10.121001 11.043040 10.790863 9.565861 8.493965 29 C 10.854799 11.875913 11.752469 10.585770 9.433738 30 C 10.305448 11.423949 11.461800 10.391250 9.153577 31 C 8.942490 10.082142 10.175661 9.154068 7.887098 32 H 8.053759 8.509287 8.218786 7.431203 6.914282 33 H 9.089948 10.064587 10.129387 9.234891 8.168280 34 H 5.155053 6.041607 5.872902 4.756728 3.573816 35 H 6.798202 8.069746 8.394605 7.545758 6.169693 36 H 2.924853 4.245393 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326804 9.130198 8.762013 7.500280 6.509163 42 H 11.934099 12.945615 12.796052 11.609980 10.478175 43 H 11.013424 12.183980 12.307534 11.286114 10.016422 44 H 7.009652 8.170431 8.489830 7.732966 6.498110 45 H 5.364808 6.456144 6.741675 6.029238 4.846748 46 H 6.425391 7.411058 7.280346 6.125269 4.893873 47 H 6.780584 7.934243 8.075925 7.110746 5.798491 48 H 7.825676 8.926517 8.915922 7.805348 6.523521 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533394 5.463421 6.244984 7.015309 7.070297 33 H 3.044896 3.539253 3.907278 3.884223 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742977 4.022197 4.969735 5.021722 4.065980 36 H 7.287371 8.326564 9.605333 10.008499 9.167039 37 H 8.326570 9.166224 10.530191 11.147899 10.474829 38 H 10.060555 10.676091 12.062212 12.863692 12.365115 39 H 8.191994 8.270369 9.572119 10.686454 10.632217 40 H 5.930951 6.198332 7.549156 8.540868 8.353785 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746510 3.990517 4.917610 4.969254 4.035046 45 H 3.457249 4.471184 5.688341 6.113787 5.417554 46 H 3.347466 3.694232 4.800340 5.516640 5.290007 47 H 4.007620 4.731013 5.656736 5.990205 5.435519 48 H 2.667860 3.178200 3.938756 4.281082 3.911018 31 32 33 34 35 31 C 0.000000 32 H 6.376302 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966576 4.925405 0.000000 35 H 2.796662 7.125225 4.720283 3.515151 0.000000 36 H 7.805766 8.861830 8.518059 5.285653 5.201921 37 H 9.093306 8.518704 9.254984 5.684073 6.805457 38 H 11.009700 9.277812 10.904861 7.065644 8.938842 39 H 9.467698 7.466606 9.520839 5.037313 8.088518 40 H 7.143594 6.520200 7.581402 2.783080 5.628326 41 H 3.371842 5.124865 4.128274 3.185749 4.516329 42 H 3.388286 7.773701 4.646235 6.937074 6.028482 43 H 2.134549 7.863556 3.942378 6.556769 4.534116 44 H 2.799707 5.165081 2.694300 3.631149 2.580013 45 H 4.099138 4.604482 3.798621 2.526100 3.094594 46 H 4.288503 7.319820 6.177255 2.624038 3.062932 47 H 4.442079 8.545883 6.759360 3.893945 2.514804 48 H 3.111724 7.776589 5.647150 3.725478 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257291 8.866613 10.172119 7.449945 5.536363 42 H 11.070710 12.230984 13.937735 11.671658 9.565978 43 H 9.655836 11.097101 13.091929 11.581335 9.260935 44 H 5.955704 7.009109 8.973027 8.261386 6.070433 45 H 4.829063 5.474616 7.277584 6.601005 4.538316 46 H 5.804389 6.861022 8.438272 6.353402 4.009250 47 H 5.388519 6.968883 8.867532 7.527512 5.133025 48 H 6.710710 8.105460 9.918225 8.070857 5.680691 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484838 5.966565 4.506736 0.000000 45 H 4.552393 7.169208 6.066719 1.778070 0.000000 46 H 3.522717 6.479650 6.126803 4.755429 4.377636 47 H 4.895991 6.910690 6.020169 4.915371 4.848565 48 H 3.518282 5.183632 4.622054 4.442282 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923166269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000006 0.000000 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3084 759. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000043 -0.000002966 -0.000001252 2 9 -0.000000998 -0.000001288 -0.000000242 3 9 0.000001073 0.000002871 0.000000886 4 8 0.000000404 0.000000874 0.000000274 5 7 -0.000002163 0.000000732 0.000000982 6 7 -0.000002091 0.000001544 0.000001194 7 7 -0.000002716 0.000002094 0.000001670 8 7 0.000000592 -0.000000821 -0.000000491 9 7 0.000001307 0.000001251 0.000000199 10 6 -0.000002589 0.000002265 0.000001673 11 6 -0.000002599 0.000001082 0.000001167 12 6 -0.000001282 -0.000000283 0.000000203 13 6 -0.000000167 0.000000010 -0.000000064 14 6 0.000000538 -0.000001018 -0.000000644 15 6 0.000001828 -0.000000913 -0.000000906 16 6 0.000000524 -0.000001592 -0.000000732 17 6 0.000000226 -0.000002659 -0.000001151 18 6 0.000000468 -0.000001512 -0.000000760 19 6 0.000001094 0.000000738 -0.000000114 20 6 0.000000625 -0.000000906 -0.000000569 21 6 0.000000192 -0.000001465 -0.000000710 22 6 0.000000477 -0.000000945 -0.000000465 23 6 0.000000929 0.000000246 -0.000000114 24 6 0.000001394 0.000000722 -0.000000025 25 6 0.000001142 0.000000223 -0.000000258 26 6 -0.000000011 0.000000379 0.000000143 27 6 0.000000451 0.000001513 0.000000499 28 6 0.000000459 0.000001893 0.000000632 29 6 0.000000105 0.000001131 0.000000461 30 6 -0.000000457 0.000000102 0.000000155 31 6 -0.000000404 -0.000000309 0.000000047 32 1 -0.000002823 0.000002945 0.000002008 33 1 -0.000002615 0.000000848 0.000001040 34 1 0.000000565 0.000000521 0.000000110 35 1 0.000000131 -0.000001761 -0.000000730 36 1 0.000000029 -0.000003290 -0.000001365 37 1 -0.000000292 -0.000002271 -0.000000870 38 1 0.000000050 -0.000001298 -0.000000567 39 1 0.000001830 0.000001584 0.000000145 40 1 0.000001519 0.000000584 -0.000000192 41 1 0.000000879 0.000002023 0.000000587 42 1 0.000000119 0.000001505 0.000000588 43 1 -0.000000814 -0.000000456 0.000000039 44 1 -0.000001861 -0.000000905 0.000000130 45 1 -0.000001494 -0.000000583 0.000000186 46 1 0.000002251 -0.000000202 -0.000000707 47 1 0.000002273 -0.000001627 -0.000001315 48 1 0.000001945 -0.000000609 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000048 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 58 72 111 DE= 2.41D-11 DEPred=-2.42D-11 R=-9.96D-01 Trust test=-9.96D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00167 0.00197 0.00323 0.00466 0.00641 Eigenvalues --- 0.00726 0.00880 0.01128 0.01550 0.01617 Eigenvalues --- 0.01652 0.01801 0.01882 0.01979 0.02105 Eigenvalues --- 0.02129 0.02150 0.02156 0.02182 0.02199 Eigenvalues --- 0.02209 0.02210 0.02212 0.02234 0.02247 Eigenvalues --- 0.02266 0.02272 0.02291 0.02355 0.02435 Eigenvalues --- 0.02494 0.02681 0.03423 0.04403 0.04612 Eigenvalues --- 0.04991 0.05174 0.05279 0.05475 0.05596 Eigenvalues --- 0.05661 0.06008 0.06803 0.07032 0.07943 Eigenvalues --- 0.08364 0.08593 0.08832 0.09521 0.12641 Eigenvalues --- 0.14201 0.15200 0.15730 0.15881 0.15954 Eigenvalues --- 0.15966 0.15983 0.15991 0.16001 0.16005 Eigenvalues --- 0.16024 0.16034 0.16307 0.17562 0.18079 Eigenvalues --- 0.18919 0.19799 0.21263 0.21971 0.22137 Eigenvalues --- 0.22364 0.22851 0.22960 0.23459 0.23702 Eigenvalues --- 0.24134 0.24460 0.24651 0.24861 0.24957 Eigenvalues --- 0.25102 0.25120 0.25949 0.26185 0.28034 Eigenvalues --- 0.29298 0.30027 0.30467 0.30632 0.31866 Eigenvalues --- 0.33405 0.33990 0.34523 0.34549 0.34613 Eigenvalues --- 0.34683 0.34796 0.34981 0.35247 0.35418 Eigenvalues --- 0.35485 0.35505 0.35557 0.35586 0.35663 Eigenvalues --- 0.35805 0.35987 0.36154 0.37013 0.37576 Eigenvalues --- 0.38407 0.39287 0.40320 0.42149 0.42459 Eigenvalues --- 0.42548 0.43394 0.45402 0.45730 0.45838 Eigenvalues --- 0.46675 0.47039 0.47118 0.47536 0.48025 Eigenvalues --- 0.48406 0.49576 0.50153 0.51706 0.53077 Eigenvalues --- 0.53439 0.53895 0.54958 0.55972 0.60317 Eigenvalues --- 0.65351 0.67782 1.30033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.96015727D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67330776D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23712 0.00000 0.00000 -0.00000 -0.00000 1.23711 D6 -0.88268 -0.00000 0.00000 -0.00000 -0.00000 -0.88268 D7 -2.98087 -0.00000 0.00000 -0.00000 -0.00000 -2.98087 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 -0.00000 0.00000 -0.00001 -0.00001 3.08473 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 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-0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.743024D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947537 6.664976 2 9 0 -2.011441 10.803157 2.889705 3 9 0 2.350526 9.529332 -0.057316 4 8 0 1.107023 8.410697 4.442319 5 7 0 1.134131 11.170781 5.057475 6 7 0 2.182742 10.901537 5.860812 7 7 0 2.701600 12.555778 4.412619 8 7 0 -0.483074 7.355955 6.490682 9 7 0 3.712699 4.224876 12.039287 10 6 0 3.095450 11.756200 5.439182 11 6 0 1.462072 12.153104 4.199044 12 6 0 -0.086765 10.392982 5.137940 13 6 0 -0.044989 9.172831 4.182740 14 6 0 -1.330251 8.307990 4.366148 15 6 0 -1.303596 7.079407 3.446995 16 6 0 -1.463264 7.860873 5.798779 17 6 0 -2.194694 7.255981 8.035859 18 6 0 -0.876001 7.013155 7.769687 19 6 0 2.938082 4.698188 11.320439 20 6 0 0.107473 6.424423 8.696817 21 6 0 -0.142984 6.371983 10.074299 22 6 0 0.779611 5.803762 10.938389 23 6 0 1.975765 5.285690 10.427633 24 6 0 2.242393 5.340172 9.055292 25 6 0 1.310163 5.907483 8.199258 26 6 0 0.061123 9.664454 2.744141 27 6 0 1.175342 9.353118 1.965873 28 6 0 1.265915 9.842402 0.671861 29 6 0 0.286739 10.640922 0.103430 30 6 0 -0.829757 10.957560 0.870864 31 6 0 -0.920164 10.467487 2.162845 32 1 0 4.075898 11.809009 5.890764 33 1 0 0.774350 12.537242 3.457997 34 1 0 0.973661 7.975177 5.303826 35 1 0 -2.195497 8.928288 4.118793 36 1 0 -2.751206 7.051490 8.938421 37 1 0 -1.057069 6.792542 10.479362 38 1 0 0.584410 5.766298 12.004023 39 1 0 3.171372 4.937401 8.667821 40 1 0 1.505793 5.947170 7.133992 41 1 0 1.965636 8.736297 2.373693 42 1 0 0.400117 11.002519 -0.911416 43 1 0 -1.629017 11.578372 0.483631 44 1 0 -0.935052 11.038182 4.903720 45 1 0 -0.171294 10.052973 6.171619 46 1 0 -0.415679 6.478954 3.655588 47 1 0 -2.191473 6.465241 3.611228 48 1 0 -1.283135 7.386039 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660493 4.226026 4.800454 0.000000 5 N 5.455293 3.837838 5.507727 2.827935 0.000000 6 N 5.987650 5.140849 6.077445 3.061630 1.348120 7 N 7.641807 5.253923 5.409524 4.441312 2.188839 8 N 2.555507 5.214034 7.458494 2.799407 4.384328 9 N 9.343822 12.639399 13.278575 9.056741 10.180388 10 C 7.260432 5.786922 5.977068 4.017458 2.082112 11 C 6.584018 3.949939 5.078398 3.767074 1.345142 12 C 4.072473 2.987840 5.803185 2.416293 1.449838 13 C 4.022177 2.863012 4.882997 1.405475 2.479373 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723283 3.831179 5.624494 2.928154 5.027474 16 C 1.734116 4.173757 7.184886 2.957814 4.272175 17 C 1.716956 6.252915 9.556497 5.014802 5.939486 18 C 2.539531 6.282322 8.831964 4.117873 5.355611 19 C 8.188708 11.525871 12.374913 8.027704 9.185500 20 C 3.984514 7.575333 9.555448 4.800535 6.068505 21 C 4.696660 8.645510 10.901195 6.118666 7.058895 22 C 6.071682 9.877512 11.715509 7.007298 7.969675 23 C 6.755360 10.156802 11.317380 6.807669 8.011319 24 C 6.293534 9.271126 10.029973 5.656563 7.155891 25 C 4.977566 7.949342 9.075855 4.519064 6.132217 26 C 5.240836 2.369252 3.620467 2.355763 2.961736 27 C 6.417437 3.621003 2.346359 2.650587 3.586586 28 C 7.575755 4.072216 1.343909 4.036258 4.584275 29 C 7.801879 3.615422 2.349614 4.946991 5.053849 30 C 6.868981 2.344340 3.607707 4.795093 4.629258 31 C 5.549117 1.353472 4.062838 3.679113 3.618513 32 H 8.065800 6.861035 6.599507 4.739276 3.123412 33 H 6.731883 3.330261 4.887666 4.255342 2.134242 34 H 4.165474 4.768259 5.749173 0.974504 3.209100 35 H 2.834440 2.249371 6.202214 3.358453 4.122659 36 H 2.452820 7.156062 10.634408 6.078512 6.864848 37 H 4.417726 8.637057 11.407160 6.614197 7.305284 38 H 6.771092 10.732158 12.757566 8.027786 8.818456 39 H 7.120632 9.729094 9.893818 5.846382 7.485985 40 H 4.918535 7.346123 8.078389 3.670570 5.633486 41 H 6.582490 4.511688 2.585894 2.263282 3.717634 42 H 8.834337 4.505982 2.589182 5.989970 6.016208 43 H 7.291888 2.556638 4.508652 5.761188 5.359213 44 H 4.094738 2.295672 6.138691 3.359559 2.079120 45 H 3.531309 3.836650 6.740431 2.705854 2.048157 46 H 4.207403 4.672448 5.544579 2.582479 5.136189 47 H 3.481078 4.401196 6.593680 3.918620 5.940822 48 H 4.619249 3.528186 4.881579 3.307365 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480454 6.441945 0.000000 9 N 9.224539 11.339854 7.628576 0.000000 10 C 1.319566 1.359512 5.768331 10.033106 0.000000 11 C 2.201648 1.320678 5.661081 11.375039 2.088874 12 C 2.435536 3.602604 3.348209 10.005500 3.474997 13 C 3.281332 4.363591 2.969774 10.016377 4.256149 14 C 4.615369 5.856764 2.477443 10.048891 5.712126 15 C 5.708743 6.853077 3.164454 10.350799 6.722560 16 C 4.747931 6.427259 1.301709 8.885663 6.007059 17 C 6.097775 8.073996 2.308075 7.753213 7.414872 18 C 5.302757 7.402013 1.381215 6.860040 6.610609 19 C 8.298169 10.464971 6.488034 1.157928 9.188552 20 C 5.691592 7.916903 2.466481 5.385886 6.925896 21 C 6.609035 8.853564 3.731778 4.830894 7.807788 22 C 7.330612 9.584854 4.877065 3.508256 8.428280 23 C 7.241301 9.463688 5.082466 2.596092 8.246565 24 C 6.413816 8.592452 4.250738 3.508548 7.414133 25 C 5.583037 7.776539 2.869320 4.832098 6.709155 26 C 3.968032 4.256253 4.434173 11.372016 4.565718 27 C 4.310801 4.309647 5.216599 11.584934 4.639558 28 C 5.374714 4.839098 6.565064 12.913625 5.453180 29 C 6.067141 5.297862 7.223615 13.977393 6.132125 30 C 5.829054 5.250601 6.683869 13.809294 6.075739 31 C 4.846791 4.747591 5.348164 12.568918 5.340442 32 H 2.099629 2.152039 6.401080 9.770123 1.080738 33 H 3.229956 2.150800 6.133843 12.303164 3.150020 34 H 3.214918 4.976135 1.978419 8.181290 4.337793 35 H 5.108554 6.101358 3.321217 10.943632 6.142852 36 H 6.974122 8.972912 3.350902 7.706308 8.280239 37 H 6.979343 9.173213 4.068964 5.637106 8.202727 38 H 8.164827 10.402353 5.836391 3.487609 9.234793 39 H 6.665404 8.738826 4.893292 3.488196 7.544925 40 H 5.159942 7.246345 2.520737 5.647889 6.256534 41 H 4.110401 4.391730 4.985090 10.808739 4.448991 42 H 7.003644 6.004564 8.298706 14.987674 6.939954 43 H 6.625835 5.928449 7.431464 14.701735 6.849065 44 H 3.264251 3.971084 4.035038 10.905917 4.128827 45 H 2.521537 4.196622 2.733663 9.136828 3.756203 46 H 5.583373 6.871558 2.968406 9.613052 6.584722 47 H 6.623829 7.853599 3.464571 10.531413 7.699819 48 H 6.029628 6.830790 4.169451 11.308840 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339690 1.550136 0.000000 14 C 4.754986 2.547373 1.559963 0.000000 15 C 5.827255 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956862 2.518793 1.506664 2.483359 17 C 7.216294 4.762570 4.810621 3.914175 4.677918 18 C 6.680954 4.355710 4.268602 3.669743 4.344294 19 C 10.414828 8.933290 8.936884 8.922527 9.254899 20 C 7.408285 5.334116 5.287143 4.936554 5.475468 21 C 8.397391 6.367042 6.524172 6.143347 6.765252 22 C 9.284323 7.446928 7.594036 7.342821 7.879594 23 C 9.285503 7.636707 7.628368 7.536951 7.918392 24 C 8.402861 6.804520 6.607810 6.599984 6.859444 25 C 7.418394 5.607385 5.350827 5.237074 5.548796 26 C 3.205117 2.506571 1.523981 2.531171 3.006482 27 C 3.592936 3.568787 2.536969 3.623756 3.675407 28 C 4.221237 4.698803 3.806976 4.768884 4.683791 29 C 4.521300 5.054431 4.348115 5.121327 5.137409 30 C 4.214094 4.367920 3.843129 4.414490 4.679855 31 C 3.558435 3.090517 2.553828 3.112257 3.643507 32 H 3.132476 4.460901 5.181553 6.618764 7.568362 33 H 1.081515 2.856848 3.537772 4.810474 5.840030 34 H 4.349041 2.645336 1.931025 2.509585 3.071828 35 H 4.876852 2.762379 2.165312 1.092980 2.159899 36 H 8.138788 5.719131 5.868577 4.950109 5.679094 37 H 8.632733 6.514249 6.807167 6.304172 7.042531 38 H 10.123205 8.306610 8.554127 8.274253 8.860675 39 H 8.657831 7.269035 6.956996 7.080244 7.202121 40 H 6.865088 5.126958 4.638933 4.612762 4.771643 41 H 3.906411 3.820735 2.739676 3.875074 3.819050 42 H 5.344942 6.099451 5.431050 6.173115 6.106488 43 H 4.867180 5.044432 4.688196 5.085136 5.397047 44 H 2.736023 1.091208 2.188964 2.810537 4.234357 45 H 3.312022 1.091441 2.178588 2.765479 4.189007 46 H 6.001439 4.198234 2.769887 2.164881 1.091995 47 H 6.785698 4.710392 3.502150 2.169638 1.092015 48 H 5.788080 4.239785 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454999 2.421154 25 C 4.155710 3.758878 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319572 6.777485 27 C 4.886738 7.252576 6.585414 10.596392 7.417763 28 C 6.136788 8.537790 7.935463 11.943672 8.799119 29 C 6.574814 8.974339 8.560615 12.967921 9.573781 30 C 5.854498 8.179358 7.946963 12.750292 9.092484 31 C 4.506596 6.813992 6.585668 11.490535 7.752109 32 H 6.802834 8.040636 7.145059 9.018857 7.253696 33 H 5.688111 7.593666 7.199296 11.311521 8.078151 34 H 2.489307 4.244965 3.229118 7.127218 3.829818 35 H 2.120823 4.259110 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601517 2.936602 37 H 4.818109 2.734898 2.724664 4.588569 2.160818 38 H 6.861871 5.068422 4.649415 2.673559 3.405615 39 H 6.185300 5.879613 4.636445 2.673580 3.405811 40 H 3.776288 4.027401 2.685772 4.597581 2.150696 41 H 4.924930 7.180516 6.337260 9.863885 6.984227 42 H 7.639951 10.041082 9.638727 13.993004 10.647195 43 H 6.488303 8.720047 8.631040 13.624674 9.850635 44 H 3.342968 5.069718 4.941467 9.816872 6.063103 45 H 2.571672 3.923353 3.505841 8.053092 4.429527 46 H 2.756883 4.791184 4.174095 8.553875 5.068594 47 H 2.695080 4.494735 4.395845 9.426916 5.581221 48 H 3.437677 5.711746 5.399165 10.229295 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086631 9.048506 7.955374 6.740418 27 C 8.739092 9.657151 9.422634 8.215971 7.123599 28 C 10.121000 11.043038 10.790857 9.565851 8.493954 29 C 10.854802 11.875915 11.752467 10.585762 9.433730 30 C 10.305454 11.423955 11.461801 10.391246 9.153572 31 C 8.942498 10.082149 10.175664 9.154067 7.887095 32 H 8.053706 8.509231 8.218724 7.431139 6.914221 33 H 9.089960 10.064593 10.129374 9.234862 8.168253 34 H 5.155050 6.041605 5.872899 4.756724 3.573810 35 H 6.798202 8.069747 8.394605 7.545758 6.169692 36 H 2.924854 4.245394 5.261184 5.279990 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326799 9.130193 8.762005 7.500268 6.509150 42 H 11.934101 12.945616 12.796048 11.609971 10.478166 43 H 11.013433 12.183988 12.307537 11.286112 10.016419 44 H 7.009684 8.170462 8.489855 7.732983 6.498125 45 H 5.364830 6.456168 6.741698 6.029257 4.846764 46 H 6.425391 7.411058 7.280348 6.125273 4.893878 47 H 6.780582 7.934241 8.075926 7.110751 5.798496 48 H 7.825676 8.926518 8.915924 7.805351 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533423 5.463460 6.245038 7.015368 7.070348 33 H 3.044863 3.539191 3.907218 3.884188 3.429550 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022201 4.969741 5.021728 4.065985 36 H 7.287378 8.326565 9.605335 10.008505 9.167050 37 H 8.326576 9.166226 10.530193 11.147905 10.474839 38 H 10.060560 10.676092 12.062213 12.863696 12.365124 39 H 8.191987 8.270356 9.572104 10.686442 10.632209 40 H 5.930941 6.198317 7.549140 8.540854 8.353776 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746502 3.990507 4.917599 4.969242 4.035036 45 H 3.457249 4.471189 5.688344 6.113787 5.417551 46 H 3.347460 3.694226 4.800330 5.516629 5.289996 47 H 4.007617 4.731011 5.656733 5.990199 5.435512 48 H 2.667856 3.178200 3.938753 4.281073 3.911006 31 32 33 34 35 31 C 0.000000 32 H 6.376339 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966552 4.925368 0.000000 35 H 2.796666 7.125225 4.720296 3.515151 0.000000 36 H 7.805778 8.861803 8.518102 5.285651 5.201922 37 H 9.093317 8.518657 9.255011 5.684071 6.805458 38 H 11.009710 9.277758 10.904876 7.065643 8.938843 39 H 9.467693 7.466539 9.520796 5.037308 8.088517 40 H 7.143587 6.520139 7.581358 2.783071 5.628324 41 H 3.371842 5.124895 4.128203 3.185749 4.516333 42 H 3.388286 7.773767 4.646203 6.937074 6.028487 43 H 2.134549 7.863608 3.942392 6.556770 4.534121 44 H 2.799699 5.165080 2.694318 3.631153 2.580017 45 H 4.099134 4.604475 3.798629 2.526108 3.094577 46 H 4.288494 7.319820 6.177222 2.624050 3.062932 47 H 4.442072 8.545881 6.759347 3.893953 2.514804 48 H 3.111712 7.776604 5.647123 3.725489 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294404 4.960135 4.302288 0.000000 40 H 4.753685 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866611 10.172116 7.449930 5.536346 42 H 11.070716 12.230990 13.937739 11.671645 9.565964 43 H 9.655850 11.097113 13.091941 11.581329 9.260927 44 H 5.955749 7.009146 8.973062 8.261398 6.070440 45 H 4.829082 5.474637 7.277610 6.601023 4.538326 46 H 5.804378 6.861021 8.438272 6.353408 4.009257 47 H 5.388504 6.968878 8.867529 7.527518 5.133034 48 H 6.710701 8.105459 9.918225 8.070862 5.680695 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484830 5.966553 4.506726 0.000000 45 H 4.552400 7.169208 6.066714 1.778070 0.000000 46 H 3.522714 6.479637 6.126791 4.755434 4.377642 47 H 4.895993 6.910683 6.020160 4.915376 4.848561 48 H 3.518287 5.183623 4.622040 4.442278 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922345054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000001 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 117. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2616 490. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2039 59. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000188 -0.000002880 -0.000001185 2 9 -0.000000985 -0.000001333 -0.000000266 3 9 0.000000944 0.000002920 0.000000953 4 8 0.000000504 0.000000921 0.000000141 5 7 -0.000002050 0.000000797 0.000000757 6 7 -0.000001821 0.000001097 0.000001060 7 7 -0.000003253 0.000002215 0.000001827 8 7 0.000000580 -0.000001036 -0.000000596 9 7 0.000001214 0.000001287 0.000000076 10 6 -0.000002608 0.000002273 0.000001597 11 6 -0.000002412 0.000001424 0.000001262 12 6 -0.000001441 -0.000000285 0.000000240 13 6 -0.000000083 -0.000000137 0.000000182 14 6 0.000000624 -0.000001124 -0.000000553 15 6 0.000001790 -0.000000886 -0.000000870 16 6 0.000000272 -0.000001498 -0.000000789 17 6 0.000000165 -0.000002591 -0.000001123 18 6 0.000000416 -0.000001536 -0.000000653 19 6 0.000001410 0.000000659 0.000000292 20 6 0.000000610 -0.000000928 -0.000000546 21 6 0.000000222 -0.000001440 -0.000000682 22 6 0.000000111 -0.000000742 -0.000000468 23 6 0.000000942 0.000000196 -0.000000306 24 6 0.000001334 0.000000774 -0.000000309 25 6 0.000001225 0.000000152 -0.000000245 26 6 0.000000005 0.000000397 0.000000174 27 6 0.000000576 0.000001406 0.000000437 28 6 0.000000602 0.000001823 0.000000512 29 6 0.000000078 0.000001215 0.000000500 30 6 -0.000000391 0.000000083 0.000000176 31 6 -0.000000610 -0.000000168 -0.000000080 32 1 -0.000002783 0.000002895 0.000001983 33 1 -0.000002557 0.000000833 0.000001158 34 1 0.000000415 0.000000554 0.000000093 35 1 0.000000120 -0.000001706 -0.000000771 36 1 0.000000031 -0.000003272 -0.000001383 37 1 -0.000000247 -0.000002285 -0.000000840 38 1 0.000000061 -0.000001287 -0.000000492 39 1 0.000001871 0.000001546 0.000000144 40 1 0.000001550 0.000000546 -0.000000189 41 1 0.000000839 0.000002021 0.000000617 42 1 0.000000136 0.000001507 0.000000599 43 1 -0.000000808 -0.000000459 0.000000054 44 1 -0.000001865 -0.000000897 0.000000164 45 1 -0.000001464 -0.000000601 0.000000206 46 1 0.000002283 -0.000000187 -0.000000718 47 1 0.000002308 -0.000001631 -0.000001315 48 1 0.000001952 -0.000000629 -0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000118 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 58 72 112 DE= 1.96D-11 DEPred=-1.74D-11 R=-1.12D+00 Trust test=-1.12D+00 RLast= 9.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00179 0.00209 0.00297 0.00461 0.00595 Eigenvalues --- 0.00769 0.00914 0.01057 0.01509 0.01646 Eigenvalues --- 0.01661 0.01853 0.01925 0.01984 0.02107 Eigenvalues --- 0.02136 0.02153 0.02155 0.02180 0.02200 Eigenvalues --- 0.02209 0.02210 0.02218 0.02234 0.02246 Eigenvalues --- 0.02266 0.02272 0.02300 0.02380 0.02453 Eigenvalues --- 0.02510 0.02613 0.03501 0.04405 0.04631 Eigenvalues --- 0.04972 0.05197 0.05309 0.05444 0.05611 Eigenvalues --- 0.05668 0.05983 0.06791 0.07163 0.07732 Eigenvalues --- 0.08303 0.08388 0.08827 0.09452 0.12693 Eigenvalues --- 0.14006 0.15172 0.15711 0.15890 0.15955 Eigenvalues --- 0.15970 0.15984 0.15991 0.16001 0.16005 Eigenvalues --- 0.16025 0.16037 0.16323 0.17573 0.18109 Eigenvalues --- 0.18631 0.19662 0.21161 0.21965 0.22193 Eigenvalues --- 0.22247 0.22878 0.22956 0.23479 0.23703 Eigenvalues --- 0.24155 0.24508 0.24650 0.24891 0.24957 Eigenvalues --- 0.25141 0.25143 0.25946 0.26152 0.27941 Eigenvalues --- 0.29365 0.29788 0.30320 0.30658 0.32149 Eigenvalues --- 0.33384 0.33877 0.34519 0.34539 0.34606 Eigenvalues --- 0.34708 0.34819 0.34959 0.35245 0.35417 Eigenvalues --- 0.35483 0.35499 0.35550 0.35584 0.35616 Eigenvalues --- 0.35839 0.35994 0.36159 0.36930 0.37415 Eigenvalues --- 0.38291 0.39230 0.40622 0.41905 0.42447 Eigenvalues --- 0.42580 0.43333 0.45352 0.45683 0.45837 Eigenvalues --- 0.46577 0.46868 0.47127 0.47541 0.48012 Eigenvalues --- 0.48456 0.49468 0.50313 0.51126 0.51980 Eigenvalues --- 0.53436 0.53947 0.55052 0.55977 0.60317 Eigenvalues --- 0.65329 0.67621 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.80825471D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35449 0.64551 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.499432D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947552 6.664979 2 9 0 -2.011434 10.803159 2.889713 3 9 0 2.350527 9.529335 -0.057317 4 8 0 1.107027 8.410686 4.442315 5 7 0 1.134132 11.170779 5.057469 6 7 0 2.182764 10.901528 5.860778 7 7 0 2.701574 12.555806 4.412610 8 7 0 -0.483076 7.355944 6.490680 9 7 0 3.712692 4.224876 12.039295 10 6 0 3.095454 11.756210 5.439147 11 6 0 1.462046 12.153124 4.199053 12 6 0 -0.086756 10.392970 5.137945 13 6 0 -0.044984 9.172823 4.182740 14 6 0 -1.330247 8.307984 4.366147 15 6 0 -1.303592 7.079401 3.446994 16 6 0 -1.463263 7.860870 5.798778 17 6 0 -2.194693 7.255993 8.035863 18 6 0 -0.876002 7.013153 7.769687 19 6 0 2.938075 4.698187 11.320446 20 6 0 0.107469 6.424419 8.696818 21 6 0 -0.142990 6.371978 10.074300 22 6 0 0.779604 5.803758 10.938391 23 6 0 1.975759 5.285687 10.427637 24 6 0 2.242390 5.340170 9.055297 25 6 0 1.310160 5.907479 8.199261 26 6 0 0.061128 9.664452 2.744143 27 6 0 1.175345 9.353116 1.965872 28 6 0 1.265918 9.842404 0.671862 29 6 0 0.286743 10.640928 0.103435 30 6 0 -0.829752 10.957566 0.870872 31 6 0 -0.920158 10.467488 2.162851 32 1 0 4.075912 11.809017 5.890708 33 1 0 0.774304 12.537273 3.458030 34 1 0 0.973665 7.975164 5.303821 35 1 0 -2.195492 8.928284 4.118790 36 1 0 -2.751204 7.051511 8.938426 37 1 0 -1.057077 6.792536 10.479361 38 1 0 0.584401 5.766293 12.004026 39 1 0 3.171369 4.937399 8.667828 40 1 0 1.505793 5.947167 7.133996 41 1 0 1.965639 8.736292 2.373690 42 1 0 0.400120 11.002529 -0.911410 43 1 0 -1.629010 11.578381 0.483641 44 1 0 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6.252905 9.556498 5.014803 5.939482 18 C 2.539531 6.282316 8.831968 4.117876 5.355616 19 C 8.188708 11.525866 12.374922 8.027706 9.185507 20 C 3.984514 7.575328 9.555454 4.800538 6.068512 21 C 4.696658 8.645504 10.901201 6.118670 7.058904 22 C 6.071681 9.877506 11.715516 7.007302 7.969683 23 C 6.755360 10.156796 11.317388 6.807672 8.011326 24 C 6.293535 9.271121 10.029982 5.656564 7.155897 25 C 4.977568 7.949337 9.075863 4.519065 6.132224 26 C 5.240831 2.369252 3.620467 2.355764 2.961729 27 C 6.417435 3.621003 2.346359 2.650587 3.586582 28 C 7.575752 4.072216 1.343909 4.036259 4.584267 29 C 7.801874 3.615422 2.349614 4.946992 5.053837 30 C 6.868973 2.344340 3.607707 4.795093 4.629244 31 C 5.549110 1.353472 4.062838 3.679113 3.618500 32 H 8.065811 6.861013 6.599463 4.739280 3.123412 33 H 6.731852 3.330236 4.887723 4.255378 2.134242 34 H 4.165475 4.768258 5.749174 0.974504 3.209112 35 H 2.834439 2.249370 6.202211 3.358453 4.122657 36 H 2.452820 7.156050 10.634409 6.078513 6.864840 37 H 4.417723 8.637051 11.407165 6.614203 7.305294 38 H 6.771090 10.732151 12.757573 8.027790 8.818464 39 H 7.120634 9.729090 9.893827 5.846382 7.485990 40 H 4.918537 7.346120 8.078396 3.670570 5.633491 41 H 6.582490 4.511688 2.585895 2.263282 3.717634 42 H 8.834332 4.505982 2.589182 5.989970 6.016195 43 H 7.291879 2.556638 4.508652 5.761188 5.359198 44 H 4.094708 2.295675 6.138700 3.359560 2.079118 45 H 3.531304 3.836657 6.740427 2.705847 2.048158 46 H 4.207410 4.672454 5.544586 2.582476 5.136193 47 H 3.481091 4.401200 6.593682 3.918618 5.940824 48 H 4.619256 3.528195 4.881578 3.307359 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480474 6.441966 0.000000 9 N 9.224556 11.339888 7.628576 0.000000 10 C 1.319566 1.359512 5.768356 10.033141 0.000000 11 C 2.201648 1.320678 5.661095 11.375056 2.088874 12 C 2.435537 3.602604 3.348207 10.005489 3.474997 13 C 3.281325 4.363599 2.969775 10.016374 4.256148 14 C 4.615370 5.856768 2.477442 10.048890 5.712129 15 C 5.708738 6.853086 3.164451 10.350799 6.722561 16 C 4.747943 6.427267 1.301709 8.885663 6.007072 17 C 6.097790 8.073995 2.308075 7.753214 7.414886 18 C 5.302777 7.402028 1.381215 6.860040 6.610633 19 C 8.298188 10.465004 6.488034 1.157928 9.188587 20 C 5.691615 7.916926 2.466481 5.385886 6.925927 21 C 6.609064 8.853587 3.731779 4.830894 7.807824 22 C 7.330640 9.584880 4.877066 3.508256 8.428317 23 C 7.241321 9.463719 5.082466 2.596092 8.246600 24 C 6.413830 8.592485 4.250737 3.508548 7.414164 25 C 5.583052 7.776567 2.869319 4.832098 6.709184 26 C 3.968011 4.256250 4.434175 11.372016 4.565702 27 C 4.310773 4.309655 5.216602 11.584938 4.639538 28 C 5.374681 4.839097 6.565067 12.913630 5.453151 29 C 6.067108 5.297844 7.223617 13.977395 6.132090 30 C 5.829027 5.250576 6.683869 13.809293 6.075706 31 C 4.846770 4.747571 5.348164 12.568916 5.340418 32 H 2.099629 2.152039 6.401109 9.770171 1.080738 33 H 3.229956 2.150799 6.133852 12.303177 3.150019 34 H 3.214924 4.976164 1.978424 8.181291 4.337812 35 H 5.108556 6.101352 3.321217 10.943631 6.142851 36 H 6.974137 8.972907 3.350902 7.706309 8.280251 37 H 6.979377 9.173233 4.068966 5.637106 8.202764 38 H 8.164858 10.402379 5.836392 3.487609 9.234832 39 H 6.665411 8.738861 4.893291 3.488196 7.544953 40 H 5.159949 7.246374 2.520735 5.647889 6.256558 41 H 4.110374 4.391752 4.985095 10.808745 4.448979 42 H 7.003609 6.004544 8.298708 14.987677 6.939916 43 H 6.625809 5.928416 7.431464 14.701732 6.849030 44 H 3.264255 3.971079 4.035026 10.905898 4.128826 45 H 2.521545 4.196621 2.733659 9.136808 3.756208 46 H 5.583367 6.871577 2.968401 9.613052 6.584727 47 H 6.623828 7.853606 3.464569 10.531416 7.699822 48 H 6.029616 6.830795 4.169449 11.308840 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956857 2.518793 1.506664 2.483360 17 C 7.216283 4.762557 4.810617 3.914175 4.677923 18 C 6.680958 4.355702 4.268601 3.669742 4.344295 19 C 10.414845 8.933279 8.936882 8.922526 9.254899 20 C 7.408295 5.334107 5.287142 4.936553 5.475468 21 C 8.397400 6.367035 6.524172 6.143347 6.765252 22 C 9.284334 7.446920 7.594035 7.342820 7.879594 23 C 9.285519 7.636697 7.628366 7.536950 7.918392 24 C 8.402880 6.804510 6.607807 6.599983 6.859444 25 C 7.418411 5.607375 5.350825 5.237073 5.548797 26 C 3.205125 2.506571 1.523981 2.531171 3.006485 27 C 3.592957 3.568787 2.536969 3.623756 3.675409 28 C 4.221253 4.698803 3.806976 4.768884 4.683794 29 C 4.521301 5.054431 4.348115 5.121327 5.137414 30 C 4.214082 4.367920 3.843129 4.414491 4.679860 31 C 3.558425 3.090518 2.553828 3.112257 3.643512 32 H 3.132476 4.460902 5.181550 6.618767 7.568360 33 H 1.081515 2.856847 3.537791 4.810478 5.840047 34 H 4.349067 2.645335 1.931025 2.509584 3.071823 35 H 4.876845 2.762381 2.165311 1.092980 2.159899 36 H 8.138771 5.719116 5.868572 4.950109 5.679101 37 H 8.632738 6.514244 6.807168 6.304173 7.042531 38 H 10.123214 8.306603 8.554126 8.274253 8.860675 39 H 8.657853 7.269023 6.956993 7.080243 7.202122 40 H 6.865108 5.126948 4.638930 4.612761 4.771643 41 H 3.906444 3.820735 2.739676 3.875073 3.819050 42 H 5.344941 6.099452 5.431050 6.173115 6.106493 43 H 4.867159 5.044432 4.688196 5.085136 5.397053 44 H 2.736015 1.091208 2.188963 2.810530 4.234354 45 H 3.312019 1.091441 2.178587 2.765483 4.189008 46 H 6.001458 4.198232 2.769887 2.164881 1.091995 47 H 6.785705 4.710391 3.502150 2.169638 1.092015 48 H 5.788090 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236321 5.758792 10.319573 6.777485 27 C 4.886739 7.252576 6.585417 10.596396 7.417766 28 C 6.136789 8.537790 7.935465 11.943677 8.799122 29 C 6.574813 8.974336 8.560616 12.967924 9.573783 30 C 5.854496 8.179352 7.946960 12.750292 9.092483 31 C 4.506594 6.813986 6.585666 11.490533 7.752107 32 H 6.802851 8.040659 7.145091 9.018904 7.253736 33 H 5.688107 7.593643 7.199292 11.311532 8.078153 34 H 2.489310 4.244967 3.229122 7.127219 3.829822 35 H 2.120823 4.259109 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734894 2.724664 4.588569 2.160819 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685774 4.597581 2.150696 41 H 4.924932 7.180518 6.337264 9.863892 6.984232 42 H 7.639951 10.041079 9.638727 13.993007 10.647196 43 H 6.488300 8.720039 8.631036 13.624671 9.850633 44 H 3.342952 5.069689 4.941446 9.816852 6.063083 45 H 2.571672 3.923343 3.505831 8.053072 4.429513 46 H 2.756883 4.791188 4.174095 8.553874 5.068593 47 H 2.695082 4.494744 4.395848 9.426919 5.581223 48 H 3.437678 5.711751 5.399166 10.229294 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086631 9.048507 7.955374 6.740418 27 C 8.739095 9.657155 9.422638 8.215976 7.123603 28 C 10.121004 11.043043 10.790862 9.565856 8.493958 29 C 10.854803 11.875916 11.752469 10.585765 9.433733 30 C 10.305452 11.423953 11.461800 10.391246 9.153572 31 C 8.942495 10.082146 10.175662 9.154065 7.887094 32 H 8.053755 8.509283 8.218771 7.431178 6.914257 33 H 9.089957 10.064595 10.129384 9.234878 8.168267 34 H 5.155055 6.041609 5.872901 4.756724 3.573810 35 H 6.798203 8.069747 8.394605 7.545757 6.169692 36 H 2.924851 4.245392 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326805 9.130199 8.762011 7.500274 6.509156 42 H 11.934102 12.945618 12.796051 11.609975 10.478169 43 H 11.013429 12.183985 12.307535 11.286111 10.016418 44 H 7.009665 8.170442 8.489835 7.732964 6.498107 45 H 5.364819 6.456154 6.741680 6.029236 4.846745 46 H 6.425390 7.411057 7.280347 6.125272 4.893877 47 H 6.780583 7.934243 8.075929 7.110753 5.798499 48 H 7.825676 8.926517 8.915923 7.805350 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533401 5.463431 6.244997 7.015323 7.070309 33 H 3.044890 3.539241 3.907267 3.884217 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022198 4.969737 5.021724 4.065981 36 H 7.287373 8.326564 9.605334 10.008501 9.167043 37 H 8.326577 9.166230 10.530197 11.147906 10.474837 38 H 10.060561 10.676096 12.062217 12.863697 12.365122 39 H 8.191988 8.270361 9.572110 10.686446 10.632210 40 H 5.930942 6.198321 7.549145 8.540858 8.353777 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990515 4.917608 4.969252 4.035044 45 H 3.457249 4.471186 5.688342 6.113788 5.417553 46 H 3.347466 3.694232 4.800338 5.516638 5.290005 47 H 4.007618 4.731012 5.656735 5.990202 5.435516 48 H 2.667858 3.178199 3.938754 4.281079 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376311 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966569 4.925397 0.000000 35 H 2.796663 7.125225 4.720286 3.515151 0.000000 36 H 7.805770 8.861826 8.518071 5.285654 5.201921 37 H 9.093314 8.518709 9.255002 5.684077 6.805459 38 H 11.009707 9.277813 10.904874 7.065648 8.938843 39 H 9.467692 7.466574 9.520819 5.037306 8.088516 40 H 7.143586 6.520166 7.581379 2.783068 5.628324 41 H 3.371842 5.124872 4.128260 3.185749 4.516331 42 H 3.388286 7.773717 4.646230 6.937074 6.028483 43 H 2.134549 7.863568 3.942382 6.556769 4.534118 44 H 2.799706 5.165081 2.694305 3.631149 2.580012 45 H 4.099137 4.604480 3.798623 2.526101 3.094589 46 H 4.288501 7.319822 6.177250 2.624043 3.062932 47 H 4.442076 8.545883 6.759357 3.893950 2.514804 48 H 3.111720 7.776592 5.647144 3.725482 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294408 4.960135 4.302289 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866617 10.172122 7.449935 5.536351 42 H 11.070712 12.230991 13.937740 11.671650 9.565969 43 H 9.655840 11.097109 13.091937 11.581329 9.260927 44 H 5.955716 7.009127 8.973042 8.261381 6.070424 45 H 4.829070 5.474632 7.277598 6.601001 4.538305 46 H 5.804384 6.861019 8.438270 6.353408 4.009257 47 H 5.388515 6.968879 8.867530 7.527521 5.133037 48 H 6.710707 8.105459 9.918224 8.070861 5.680695 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484836 5.966564 4.506734 0.000000 45 H 4.552395 7.169208 6.066718 1.778070 0.000000 46 H 3.522718 6.479647 6.126800 4.755430 4.377638 47 H 4.895992 6.910687 6.020165 4.915370 4.848564 48 H 3.518283 5.183629 4.622049 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922207581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000006 -0.000001 0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1298 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2276 260. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000005 -0.000002968 -0.000001229 2 9 -0.000001002 -0.000001297 -0.000000252 3 9 0.000001039 0.000002883 0.000000908 4 8 0.000000361 0.000000922 0.000000205 5 7 -0.000001953 0.000000665 0.000000991 6 7 -0.000002242 0.000001558 0.000001089 7 7 -0.000002740 0.000002200 0.000001627 8 7 0.000000607 -0.000000886 -0.000000447 9 7 0.000001308 0.000001245 0.000000172 10 6 -0.000002656 0.000002191 0.000001704 11 6 -0.000002570 0.000001089 0.000001230 12 6 -0.000001323 -0.000000180 0.000000277 13 6 -0.000000027 -0.000000059 -0.000000041 14 6 0.000000497 -0.000001114 -0.000000667 15 6 0.000001895 -0.000000903 -0.000000897 16 6 0.000000493 -0.000001502 -0.000000762 17 6 0.000000215 -0.000002678 -0.000001166 18 6 0.000000482 -0.000001491 -0.000000787 19 6 0.000001144 0.000000751 -0.000000003 20 6 0.000000613 -0.000000937 -0.000000545 21 6 0.000000226 -0.000001431 -0.000000711 22 6 0.000000399 -0.000000913 -0.000000455 23 6 0.000000919 0.000000231 -0.000000204 24 6 0.000001432 0.000000714 -0.000000067 25 6 0.000001103 0.000000200 -0.000000243 26 6 -0.000000005 0.000000421 0.000000207 27 6 0.000000419 0.000001521 0.000000492 28 6 0.000000555 0.000001830 0.000000615 29 6 0.000000062 0.000001167 0.000000503 30 6 -0.000000488 0.000000109 0.000000136 31 6 -0.000000379 -0.000000335 0.000000061 32 1 -0.000002802 0.000002944 0.000002002 33 1 -0.000002612 0.000000797 0.000001036 34 1 0.000000488 0.000000531 0.000000110 35 1 0.000000119 -0.000001749 -0.000000751 36 1 0.000000015 -0.000003289 -0.000001375 37 1 -0.000000277 -0.000002276 -0.000000867 38 1 0.000000055 -0.000001292 -0.000000562 39 1 0.000001822 0.000001585 0.000000152 40 1 0.000001525 0.000000579 -0.000000190 41 1 0.000000873 0.000002022 0.000000581 42 1 0.000000123 0.000001512 0.000000567 43 1 -0.000000800 -0.000000455 0.000000028 44 1 -0.000001850 -0.000000897 0.000000140 45 1 -0.000001493 -0.000000584 0.000000164 46 1 0.000002244 -0.000000197 -0.000000718 47 1 0.000002266 -0.000001638 -0.000001297 48 1 0.000001930 -0.000000598 -0.000000760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000043 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 58 72 113 DE= -4.68D-11 DEPred=-4.50D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00180 0.00217 0.00367 0.00468 0.00625 Eigenvalues --- 0.00727 0.00882 0.01070 0.01555 0.01618 Eigenvalues --- 0.01648 0.01819 0.01897 0.01982 0.02107 Eigenvalues --- 0.02131 0.02151 0.02156 0.02182 0.02199 Eigenvalues --- 0.02210 0.02210 0.02213 0.02234 0.02246 Eigenvalues --- 0.02267 0.02273 0.02291 0.02357 0.02442 Eigenvalues --- 0.02496 0.02681 0.03490 0.04433 0.04638 Eigenvalues --- 0.05029 0.05136 0.05300 0.05479 0.05626 Eigenvalues --- 0.05666 0.06016 0.06821 0.07096 0.07915 Eigenvalues --- 0.08344 0.08491 0.08827 0.09480 0.12733 Eigenvalues --- 0.14219 0.15207 0.15685 0.15887 0.15952 Eigenvalues --- 0.15970 0.15985 0.15991 0.16001 0.16005 Eigenvalues --- 0.16028 0.16038 0.16359 0.17566 0.18151 Eigenvalues --- 0.18932 0.19753 0.21243 0.21972 0.22172 Eigenvalues --- 0.22364 0.22870 0.22959 0.23504 0.23696 Eigenvalues --- 0.24176 0.24471 0.24663 0.24907 0.24975 Eigenvalues --- 0.25124 0.25171 0.25932 0.26146 0.28032 Eigenvalues --- 0.29297 0.29887 0.30402 0.30705 0.32135 Eigenvalues --- 0.33403 0.33957 0.34522 0.34544 0.34616 Eigenvalues --- 0.34712 0.34806 0.35014 0.35248 0.35421 Eigenvalues --- 0.35484 0.35504 0.35557 0.35585 0.35678 Eigenvalues --- 0.35904 0.35990 0.36159 0.37061 0.37559 Eigenvalues --- 0.38429 0.39226 0.40504 0.42059 0.42463 Eigenvalues --- 0.42580 0.43377 0.45311 0.45743 0.45840 Eigenvalues --- 0.46675 0.46995 0.47133 0.47513 0.48046 Eigenvalues --- 0.48473 0.49574 0.50335 0.51753 0.53258 Eigenvalues --- 0.53547 0.54007 0.54971 0.55981 0.60328 Eigenvalues --- 0.65550 0.67721 1.30170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.04735192D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79863065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 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-3.11093 D102 0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.832365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947535 6.664975 2 9 0 -2.011439 10.803160 2.889708 3 9 0 2.350525 9.529334 -0.057316 4 8 0 1.107022 8.410693 4.442318 5 7 0 1.134133 11.170778 5.057476 6 7 0 2.182747 10.901531 5.860807 7 7 0 2.701601 12.555775 4.412618 8 7 0 -0.483075 7.355952 6.490682 9 7 0 3.712703 4.224890 12.039290 10 6 0 3.095454 11.756194 5.439177 11 6 0 1.462072 12.153103 4.199046 12 6 0 -0.086762 10.392979 5.137942 13 6 0 -0.044989 9.172829 4.182740 14 6 0 -1.330251 8.307989 4.366148 15 6 0 -1.303598 7.079407 3.446994 16 6 0 -1.463265 7.860872 5.798778 17 6 0 -2.194696 7.255977 8.035858 18 6 0 -0.876003 7.013152 7.769685 19 6 0 2.938084 4.698197 11.320442 20 6 0 0.107471 6.424421 8.696816 21 6 0 -0.142987 6.371979 10.074298 22 6 0 0.779609 5.803762 10.938389 23 6 0 1.975765 5.285695 10.427634 24 6 0 2.242395 5.340179 9.055293 25 6 0 1.310163 5.907485 8.199258 26 6 0 0.061124 9.664454 2.744142 27 6 0 1.175342 9.353118 1.965873 28 6 0 1.265915 9.842404 0.671861 29 6 0 0.286739 10.640926 0.103433 30 6 0 -0.829756 10.957564 0.870867 31 6 0 -0.920163 10.467489 2.162847 32 1 0 4.075904 11.809000 5.890755 33 1 0 0.774347 12.537244 3.458003 34 1 0 0.973660 7.975172 5.303824 35 1 0 -2.195497 8.928289 4.118793 36 1 0 -2.751209 7.051486 8.938418 37 1 0 -1.057075 6.792535 10.479360 38 1 0 0.584407 5.766296 12.004023 39 1 0 3.171376 4.937412 8.667824 40 1 0 1.505795 5.947174 7.133993 41 1 0 1.965635 8.736295 2.373692 42 1 0 0.400117 11.002525 -0.911414 43 1 0 -1.629015 11.578378 0.483635 44 1 0 -0.935049 11.038180 4.903723 45 1 0 -0.171291 10.052969 6.171620 46 1 0 -0.415680 6.478954 3.655584 47 1 0 -2.191474 6.465240 3.611229 48 1 0 -1.283141 7.386039 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226026 4.800454 0.000000 5 N 5.455295 3.837836 5.507726 2.827935 0.000000 6 N 5.987654 5.140847 6.077438 3.061628 1.348120 7 N 7.641809 5.253919 5.409520 4.441313 2.188839 8 N 2.555507 5.214033 7.458495 2.799408 4.384328 9 N 9.343823 12.639395 13.278575 9.056739 10.180379 10 C 7.260435 5.786918 5.977061 4.017457 2.082112 11 C 6.584018 3.949936 5.078398 3.767077 1.345142 12 C 4.072474 2.987839 5.803185 2.416293 1.449838 13 C 4.022177 2.863012 4.882996 1.405475 2.479373 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723282 3.831180 5.624495 2.928154 5.027475 16 C 1.734116 4.173756 7.184887 2.957815 4.272175 17 C 1.716956 6.252915 9.556497 5.014803 5.939488 18 C 2.539531 6.282321 8.831965 4.117874 5.355612 19 C 8.188708 11.525867 12.374914 8.027702 9.185493 20 C 3.984514 7.575331 9.555449 4.800536 6.068504 21 C 4.696659 8.645508 10.901197 6.118667 7.058896 22 C 6.071682 9.877509 11.715511 7.007298 7.969673 23 C 6.755360 10.156798 11.317381 6.807668 8.011314 24 C 6.293535 9.271123 10.029974 5.656561 7.155884 25 C 4.977567 7.949339 9.075856 4.519062 6.132213 26 C 5.240836 2.369252 3.620467 2.355763 2.961734 27 C 6.417437 3.621003 2.346359 2.650587 3.586585 28 C 7.575755 4.072216 1.343909 4.036259 4.584273 29 C 7.801879 3.615422 2.349614 4.946991 5.053846 30 C 6.868980 2.344341 3.607707 4.795093 4.629256 31 C 5.549117 1.353472 4.062838 3.679113 3.618511 32 H 8.065804 6.861031 6.599497 4.739274 3.123412 33 H 6.731881 3.330258 4.887671 4.255346 2.134242 34 H 4.165474 4.768258 5.749174 0.974504 3.209102 35 H 2.834441 2.249371 6.202214 3.358453 4.122659 36 H 2.452820 7.156061 10.634409 6.078513 6.864849 37 H 4.417725 8.637056 11.407162 6.614199 7.305288 38 H 6.771092 10.732155 12.757568 8.027786 8.818454 39 H 7.120633 9.729090 9.893817 5.846379 7.485975 40 H 4.918535 7.346121 8.078389 3.670567 5.633479 41 H 6.582491 4.511687 2.585894 2.263282 3.717633 42 H 8.834337 4.505982 2.589182 5.989970 6.016205 43 H 7.291888 2.556638 4.508652 5.761188 5.359211 44 H 4.094738 2.295671 6.138691 3.359559 2.079119 45 H 3.531312 3.836650 6.740430 2.705853 2.048157 46 H 4.207404 4.672448 5.544577 2.582477 5.136188 47 H 3.481076 4.401199 6.593682 3.918619 5.940822 48 H 4.619246 3.528187 4.881582 3.307367 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480455 6.441946 0.000000 9 N 9.224530 11.339846 7.628576 0.000000 10 C 1.319566 1.359512 5.768333 10.033098 0.000000 11 C 2.201648 1.320678 5.661081 11.375031 2.088874 12 C 2.435536 3.602604 3.348208 10.005492 3.474996 13 C 3.281331 4.363591 2.969774 10.016373 4.256148 14 C 4.615368 5.856763 2.477443 10.048891 5.712125 15 C 5.708742 6.853077 3.164454 10.350802 6.722559 16 C 4.747932 6.427260 1.301709 8.885663 6.007060 17 C 6.097780 8.073998 2.308075 7.753214 7.414876 18 C 5.302760 7.402015 1.381215 6.860040 6.610612 19 C 8.298162 10.464965 6.488033 1.157928 9.188546 20 C 5.691593 7.916904 2.466481 5.385886 6.925898 21 C 6.609038 8.853566 3.731778 4.830894 7.807792 22 C 7.330613 9.584854 4.877065 3.508256 8.428281 23 C 7.241296 9.463685 5.082466 2.596092 8.246561 24 C 6.413808 8.592447 4.250737 3.508548 7.414126 25 C 5.583032 7.776535 2.869320 4.832098 6.709151 26 C 3.968028 4.256250 4.434173 11.372013 4.565714 27 C 4.310796 4.309645 5.216600 11.584933 4.639553 28 C 5.374709 4.839095 6.565065 12.913624 5.453174 29 C 6.067135 5.297856 7.223615 13.977390 6.132118 30 C 5.829049 5.250596 6.683869 13.809291 6.075733 31 C 4.846788 4.747587 5.348163 12.568914 5.340438 32 H 2.099629 2.152039 6.401081 9.770115 1.080738 33 H 3.229956 2.150800 6.133843 12.303156 3.150019 34 H 3.214918 4.976139 1.978419 8.181289 4.337794 35 H 5.108553 6.101357 3.321217 10.943631 6.142851 36 H 6.974128 8.972915 3.350902 7.706310 8.280244 37 H 6.979350 9.173219 4.068964 5.637106 8.202735 38 H 8.164829 10.402354 5.836391 3.487609 9.234795 39 H 6.665392 8.738817 4.893291 3.488195 7.544914 40 H 5.159934 7.246340 2.520736 5.647889 6.256527 41 H 4.110396 4.391730 4.985091 10.808738 4.448986 42 H 7.003638 6.004558 8.298707 14.987672 6.939946 43 H 6.625831 5.928444 7.431464 14.701731 6.849059 44 H 3.264252 3.971084 4.035037 10.905909 4.128827 45 H 2.521539 4.196622 2.733662 9.136819 3.756205 46 H 5.583370 6.871557 2.968408 9.613058 6.584719 47 H 6.623827 7.853599 3.464569 10.531414 7.699818 48 H 6.029628 6.830792 4.169453 11.308845 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339690 1.550136 0.000000 14 C 4.754986 2.547373 1.559963 0.000000 15 C 5.827256 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956862 2.518793 1.506664 2.483359 17 C 7.216295 4.762571 4.810621 3.914175 4.677917 18 C 6.680955 4.355710 4.268603 3.669743 4.344294 19 C 10.414821 8.933283 8.936881 8.922527 9.254902 20 C 7.408284 5.334113 5.287143 4.936554 5.475469 21 C 8.397392 6.367041 6.524172 6.143347 6.765252 22 C 9.284321 7.446925 7.594035 7.342821 7.879595 23 C 9.285498 7.636702 7.628366 7.536951 7.918394 24 C 8.402855 6.804514 6.607807 6.599984 6.859447 25 C 7.418390 5.607380 5.350825 5.237074 5.548799 26 C 3.205117 2.506570 1.523981 2.531171 3.006483 27 C 3.592936 3.568787 2.536968 3.623756 3.675408 28 C 4.221237 4.698802 3.806976 4.768885 4.683792 29 C 4.521298 5.054430 4.348114 5.121327 5.137411 30 C 4.214091 4.367919 3.843129 4.414491 4.679856 31 C 3.558433 3.090517 2.553828 3.112257 3.643508 32 H 3.132475 4.460901 5.181552 6.618763 7.568360 33 H 1.081515 2.856847 3.537774 4.810474 5.840031 34 H 4.349044 2.645336 1.931024 2.509583 3.071826 35 H 4.876851 2.762380 2.165311 1.092980 2.159899 36 H 8.138788 5.719132 5.868577 4.950109 5.679093 37 H 8.632736 6.514250 6.807168 6.304172 7.042531 38 H 10.123204 8.306608 8.554126 8.274253 8.860676 39 H 8.657822 7.269026 6.956992 7.080244 7.202125 40 H 6.865084 5.126952 4.638930 4.612762 4.771646 41 H 3.906414 3.820735 2.739676 3.875074 3.819050 42 H 5.344939 6.099451 5.431050 6.173116 6.106490 43 H 4.867176 5.044431 4.688196 5.085136 5.397048 44 H 2.736021 1.091208 2.188964 2.810536 4.234357 45 H 3.312022 1.091441 2.178588 2.765479 4.189007 46 H 6.001439 4.198233 2.769885 2.164881 1.091995 47 H 6.785699 4.710392 3.502150 2.169638 1.092015 48 H 5.788083 4.239787 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319570 6.777485 27 C 4.886738 7.252577 6.585415 10.596391 7.417763 28 C 6.136788 8.537791 7.935464 11.943671 8.799120 29 C 6.574814 8.974339 8.560616 12.967920 9.573782 30 C 5.854497 8.179357 7.946963 12.750290 9.092483 31 C 4.506596 6.813992 6.585668 11.490532 7.752108 32 H 6.802836 8.040641 7.145063 9.018850 7.253698 33 H 5.688110 7.593665 7.199295 11.311514 8.078149 34 H 2.489306 4.244965 3.229119 7.127217 3.829819 35 H 2.120823 4.259110 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734897 2.724664 4.588569 2.160818 38 H 6.861871 5.068422 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597581 2.150696 41 H 4.924931 7.180517 6.337261 9.863885 6.984228 42 H 7.639951 10.041083 9.638727 13.993002 10.647195 43 H 6.488303 8.720046 8.631040 13.624671 9.850635 44 H 3.342966 5.069717 4.941465 9.816864 6.063100 45 H 2.571672 3.923354 3.505840 8.053083 4.429524 46 H 2.756885 4.791186 4.174098 8.553880 5.068598 47 H 2.695078 4.494731 4.395842 9.426917 5.581219 48 H 3.437677 5.711745 5.399166 10.229299 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086630 9.048505 7.955372 6.740416 27 C 8.739093 9.657151 9.422633 8.215970 7.123599 28 C 10.121001 11.043039 10.790857 9.565850 8.493954 29 C 10.854802 11.875915 11.752466 10.585760 9.433729 30 C 10.305453 11.423954 11.461799 10.391244 9.153571 31 C 8.942497 10.082147 10.175662 9.154064 7.887093 32 H 8.053712 8.509234 8.218721 7.431131 6.914217 33 H 9.089959 10.064590 10.129369 9.234856 8.168249 34 H 5.155051 6.041606 5.872898 4.756722 3.573808 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924854 4.245394 5.261185 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326801 9.130194 8.762005 7.500267 6.509150 42 H 11.934101 12.945616 12.796047 11.609970 10.478166 43 H 11.013432 12.183987 12.307535 11.286110 10.016418 44 H 7.009682 8.170458 8.489848 7.732976 6.498120 45 H 5.364828 6.456164 6.741691 6.029249 4.846757 46 H 6.425394 7.411062 7.280353 6.125278 4.893883 47 H 6.780579 7.934239 8.075926 7.110752 5.798497 48 H 7.825677 8.926520 8.915927 7.805356 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533418 5.463453 6.245030 7.015359 7.070341 33 H 3.044865 3.539196 3.907222 3.884189 3.429549 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022201 4.969740 5.021727 4.065984 36 H 7.287378 8.326566 9.605335 10.008505 9.167050 37 H 8.326577 9.166228 10.530195 11.147906 10.474840 38 H 10.060560 10.676093 12.062214 12.863696 12.365123 39 H 8.191984 8.270354 9.572103 10.686440 10.632207 40 H 5.930939 6.198316 7.549139 8.540854 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746502 3.990507 4.917599 4.969242 4.035035 45 H 3.457249 4.471188 5.688343 6.113787 5.417550 46 H 3.347459 3.694224 4.800329 5.516628 5.289995 47 H 4.007619 4.731013 5.656735 5.990203 5.435516 48 H 2.667859 3.178204 3.938756 4.281077 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376334 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966553 4.925371 0.000000 35 H 2.796666 7.125224 4.720294 3.515150 0.000000 36 H 7.805778 8.861810 8.518101 5.285652 5.201922 37 H 9.093317 8.518668 9.255012 5.684073 6.805458 38 H 11.009708 9.277763 10.904874 7.065644 8.938843 39 H 9.467690 7.466526 9.520789 5.037305 8.088517 40 H 7.143585 6.520131 7.581355 2.783067 5.628325 41 H 3.371842 5.124889 4.128209 3.185749 4.516333 42 H 3.388286 7.773757 4.646204 6.937074 6.028487 43 H 2.134549 7.863602 3.942390 6.556769 4.534121 44 H 2.799698 5.165080 2.694315 3.631153 2.580016 45 H 4.099134 4.604476 3.798628 2.526108 3.094578 46 H 4.288493 7.319816 6.177222 2.624048 3.062932 47 H 4.442076 8.545878 6.759349 3.893949 2.514805 48 H 3.111715 7.776603 5.647126 3.725489 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294405 4.960135 4.302288 0.000000 40 H 4.753687 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866614 10.172117 7.449928 5.536345 42 H 11.070716 12.230991 13.937739 11.671644 9.565964 43 H 9.655849 11.097113 13.091939 11.581327 9.260926 44 H 5.955748 7.009145 8.973058 8.261390 6.070434 45 H 4.829083 5.474638 7.277607 6.601013 4.538318 46 H 5.804380 6.861023 8.438275 6.353414 4.009262 47 H 5.388500 6.968873 8.867526 7.527520 5.133036 48 H 6.710699 8.105459 9.918226 8.070867 5.680700 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484830 5.966553 4.506726 0.000000 45 H 4.552400 7.169207 6.066713 1.778070 0.000000 46 H 3.522712 6.479636 6.126791 4.755432 4.377641 47 H 4.895993 6.910687 6.020165 4.915376 4.848560 48 H 3.518291 5.183626 4.622042 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924256755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000009 -0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2072 1015. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000165 -0.000002916 -0.000001221 2 9 -0.000000992 -0.000001334 -0.000000292 3 9 0.000000991 0.000002903 0.000000916 4 8 0.000000512 0.000000814 0.000000239 5 7 -0.000002049 0.000000710 0.000000755 6 7 -0.000001807 0.000001177 0.000001151 7 7 -0.000003145 0.000002132 0.000001909 8 7 0.000000623 -0.000000935 -0.000000689 9 7 0.000001274 0.000001225 0.000000159 10 6 -0.000002557 0.000002316 0.000001574 11 6 -0.000002469 0.000001460 0.000001178 12 6 -0.000001515 -0.000000319 0.000000279 13 6 -0.000000158 -0.000000012 0.000000123 14 6 0.000000566 -0.000001121 -0.000000533 15 6 0.000001775 -0.000000839 -0.000000867 16 6 0.000000290 -0.000001548 -0.000000751 17 6 0.000000087 -0.000002537 -0.000001084 18 6 0.000000385 -0.000001534 -0.000000715 19 6 0.000001009 0.000000889 -0.000000125 20 6 0.000000624 -0.000000890 -0.000000567 21 6 0.000000165 -0.000001477 -0.000000504 22 6 0.000000402 -0.000000884 -0.000000508 23 6 0.000001063 0.000000138 -0.000000139 24 6 0.000001311 0.000000744 -0.000000021 25 6 0.000001408 0.000000122 -0.000000303 26 6 -0.000000038 0.000000353 0.000000117 27 6 0.000000586 0.000001419 0.000000436 28 6 0.000000552 0.000001855 0.000000571 29 6 0.000000064 0.000001199 0.000000451 30 6 -0.000000364 0.000000098 0.000000186 31 6 -0.000000583 -0.000000185 -0.000000055 32 1 -0.000002818 0.000002908 0.000001984 33 1 -0.000002579 0.000000853 0.000001100 34 1 0.000000508 0.000000578 0.000000072 35 1 0.000000133 -0.000001754 -0.000000750 36 1 0.000000055 -0.000003293 -0.000001357 37 1 -0.000000286 -0.000002271 -0.000000851 38 1 0.000000022 -0.000001286 -0.000000538 39 1 0.000001840 0.000001568 0.000000107 40 1 0.000001534 0.000000564 -0.000000208 41 1 0.000000849 0.000002014 0.000000621 42 1 0.000000127 0.000001491 0.000000610 43 1 -0.000000822 -0.000000463 0.000000056 44 1 -0.000001851 -0.000000921 0.000000190 45 1 -0.000001454 -0.000000571 0.000000198 46 1 0.000002281 -0.000000203 -0.000000711 47 1 0.000002321 -0.000001606 -0.000001338 48 1 0.000001970 -0.000000634 -0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000091 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 58 72 114 DE= -5.46D-12 DEPred=-9.83D-12 R= 5.55D-01 Trust test= 5.55D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00189 0.00241 0.00340 0.00484 0.00622 Eigenvalues --- 0.00764 0.00929 0.01093 0.01566 0.01611 Eigenvalues --- 0.01653 0.01837 0.01941 0.01982 0.02107 Eigenvalues --- 0.02137 0.02152 0.02157 0.02181 0.02200 Eigenvalues --- 0.02209 0.02210 0.02212 0.02234 0.02246 Eigenvalues --- 0.02267 0.02273 0.02294 0.02371 0.02452 Eigenvalues --- 0.02498 0.02665 0.03540 0.04425 0.04659 Eigenvalues --- 0.05026 0.05161 0.05393 0.05458 0.05631 Eigenvalues --- 0.05692 0.05996 0.06797 0.07150 0.07810 Eigenvalues --- 0.08319 0.08406 0.08826 0.09505 0.12779 Eigenvalues --- 0.14165 0.15219 0.15686 0.15886 0.15955 Eigenvalues --- 0.15970 0.15985 0.15992 0.16001 0.16006 Eigenvalues --- 0.16022 0.16041 0.16349 0.17604 0.18172 Eigenvalues --- 0.18651 0.19685 0.21221 0.21964 0.22232 Eigenvalues --- 0.22259 0.22896 0.22994 0.23512 0.23687 Eigenvalues --- 0.24150 0.24498 0.24672 0.24912 0.24983 Eigenvalues --- 0.25142 0.25192 0.25932 0.26181 0.27916 Eigenvalues --- 0.29406 0.29817 0.30347 0.30713 0.32115 Eigenvalues --- 0.33355 0.33911 0.34515 0.34542 0.34616 Eigenvalues --- 0.34710 0.34757 0.34973 0.35249 0.35411 Eigenvalues --- 0.35484 0.35502 0.35553 0.35586 0.35639 Eigenvalues --- 0.35879 0.35999 0.36158 0.36837 0.37582 Eigenvalues --- 0.38356 0.39275 0.40396 0.41959 0.42490 Eigenvalues --- 0.42565 0.43533 0.45277 0.45838 0.45874 Eigenvalues --- 0.46588 0.46895 0.47199 0.47525 0.48033 Eigenvalues --- 0.48518 0.49479 0.50547 0.51351 0.52018 Eigenvalues --- 0.53468 0.53946 0.54919 0.55990 0.60335 Eigenvalues --- 0.65476 0.67872 1.30237 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.52432853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89108061D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 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2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23712 -0.00000 0.00000 0.00000 0.00000 1.23712 D6 -0.88268 0.00000 0.00000 0.00000 0.00000 -0.88268 D7 -2.98087 0.00000 0.00000 0.00000 0.00000 -2.98087 D8 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07921 -0.00000 0.00000 -0.00001 -0.00001 -3.07922 D13 0.07110 -0.00000 0.00000 -0.00000 -0.00000 0.07109 D14 -1.57196 0.00000 0.00000 0.00003 0.00003 -1.57193 D15 2.57304 0.00000 0.00000 0.00003 0.00003 2.57307 D16 0.52040 0.00000 0.00000 0.00003 0.00003 0.52043 D17 1.49292 0.00000 0.00000 0.00004 0.00004 1.49296 D18 -0.64526 0.00000 0.00000 0.00004 0.00004 -0.64523 D19 -2.69790 0.00000 0.00000 0.00004 0.00004 -2.69786 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00001 -0.00001 -3.12766 D28 0.01258 0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D30 0.94810 0.00000 0.00000 0.00002 0.00002 0.94812 D31 3.07511 0.00000 0.00000 0.00002 0.00002 3.07513 D32 -1.09246 0.00000 0.00000 0.00002 0.00002 -1.09244 D33 3.06872 0.00000 0.00000 0.00002 0.00002 3.06874 D34 -1.08746 0.00000 0.00000 0.00002 0.00002 -1.08744 D35 1.02815 0.00000 0.00000 0.00002 0.00002 1.02818 D36 -1.10932 0.00000 0.00000 0.00002 0.00002 -1.10930 D37 1.01768 0.00000 0.00000 0.00002 0.00002 1.01770 D38 3.13330 0.00000 0.00000 0.00002 0.00002 3.13332 D39 -1.00990 0.00000 0.00000 0.00001 0.00001 -1.00989 D40 1.11317 0.00000 0.00000 0.00001 0.00001 1.11318 D41 -3.10525 0.00000 0.00000 0.00001 0.00001 -3.10524 D42 -3.12554 0.00000 0.00000 0.00001 0.00001 -3.12553 D43 -1.00248 0.00000 0.00000 0.00001 0.00001 -1.00246 D44 1.06229 0.00000 0.00000 0.00001 0.00001 1.06231 D45 1.05324 -0.00000 0.00000 0.00001 0.00001 1.05325 D46 -3.10688 0.00000 0.00000 0.00001 0.00001 -3.10687 D47 -1.04211 -0.00000 0.00000 0.00001 0.00001 -1.04210 D48 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D49 -3.13083 0.00000 0.00000 -0.00000 -0.00000 -3.13083 D50 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 D51 -1.06186 0.00000 0.00000 -0.00000 -0.00000 -1.06186 D52 -2.12298 -0.00000 0.00000 0.00000 0.00000 -2.12297 D53 1.05022 -0.00000 0.00000 0.00000 0.00000 1.05022 D54 1.01285 0.00000 0.00000 0.00001 0.00001 1.01286 D55 3.10672 0.00000 0.00000 0.00001 0.00001 3.10673 D56 -1.08299 0.00000 0.00000 0.00001 0.00001 -1.08298 D57 -1.11987 -0.00000 0.00000 0.00001 0.00001 -1.11986 D58 0.97399 -0.00000 0.00000 0.00001 0.00001 0.97400 D59 3.06747 0.00000 0.00000 0.00001 0.00001 3.06748 D60 3.09461 0.00000 0.00000 0.00001 0.00001 3.09462 D61 -1.09471 0.00000 0.00000 0.00001 0.00001 -1.09470 D62 0.99876 0.00000 0.00000 0.00001 0.00001 0.99877 D63 2.35107 -0.00000 0.00000 -0.00003 -0.00003 2.35104 D64 -0.81289 0.00000 0.00000 -0.00002 -0.00002 -0.81291 D65 -1.79297 -0.00000 0.00000 -0.00003 -0.00003 -1.79300 D66 1.32626 0.00000 0.00000 -0.00002 -0.00002 1.32624 D67 0.28806 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-0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11653 0.00000 0.00000 0.00000 0.00000 -3.11653 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00628 -0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13786 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.158901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.947569 6.664982 2 9 0 -2.011432 10.803154 2.889712 3 9 0 2.350535 9.529342 -0.057313 4 8 0 1.107032 8.410685 4.442316 5 7 0 1.134124 11.170783 5.057470 6 7 0 2.182770 10.901529 5.860759 7 7 0 2.701545 12.555834 4.412612 8 7 0 -0.483076 7.355934 6.490676 9 7 0 3.712683 4.224862 12.039293 10 6 0 3.095447 11.756223 5.439128 11 6 0 1.462017 12.153146 4.199065 12 6 0 -0.086757 10.392963 5.137950 13 6 0 -0.044981 9.172819 4.182741 14 6 0 -1.330242 8.307976 4.366143 15 6 0 -1.303580 7.079392 3.446992 16 6 0 -1.463261 7.860865 5.798775 17 6 0 -2.194687 7.256011 8.035866 18 6 0 -0.876001 7.013155 7.769686 19 6 0 2.938068 4.698175 11.320445 20 6 0 0.107469 6.424417 8.696818 21 6 0 -0.142980 6.372001 10.074302 22 6 0 0.779613 5.803778 10.938394 23 6 0 1.975754 5.285679 10.427637 24 6 0 2.242373 5.340136 9.055293 25 6 0 1.310146 5.907448 8.199257 26 6 0 0.061132 9.664451 2.744145 27 6 0 1.175351 9.353118 1.965875 28 6 0 1.265924 9.842409 0.671865 29 6 0 0.286749 10.640931 0.103439 30 6 0 -0.829747 10.957566 0.870874 31 6 0 -0.920155 10.467486 2.162852 32 1 0 4.075911 11.809032 5.890677 33 1 0 0.774261 12.537302 3.458059 34 1 0 0.973670 7.975158 5.303819 35 1 0 -2.195488 8.928272 4.118782 36 1 0 -2.751196 7.051538 8.938434 37 1 0 -1.057055 6.792582 10.479365 38 1 0 0.584418 5.766334 12.004031 39 1 0 3.171342 4.937343 8.667821 40 1 0 1.505769 5.947117 7.133989 41 1 0 1.965645 8.736295 2.373693 42 1 0 0.400127 11.002534 -0.911406 43 1 0 -1.629007 11.578381 0.483643 44 1 0 -0.935057 11.038154 4.903749 45 1 0 -0.171265 10.052945 6.171627 46 1 0 -0.415665 6.478938 3.655596 47 1 0 -2.191459 6.465227 3.611218 48 1 0 -1.283107 7.386021 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828310 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660491 4.226027 4.800453 0.000000 5 N 5.455266 3.837819 5.507721 2.827949 0.000000 6 N 5.987651 5.140830 6.077386 3.061617 1.348120 7 N 7.641777 5.253881 5.409537 4.441353 2.188839 8 N 2.555508 5.214033 7.458499 2.799415 4.384346 9 N 9.343821 12.639393 13.278586 9.056743 10.180405 10 C 7.260426 5.786889 5.977019 4.017469 2.082112 11 C 6.583974 3.949903 5.078441 3.767121 1.345143 12 C 4.072439 2.987843 5.803188 2.416292 1.449838 13 C 4.022165 2.863014 4.882997 1.405475 2.479375 14 C 2.842634 2.978218 5.882756 2.440626 3.840143 15 C 3.723303 3.831191 5.624497 2.928149 5.027477 16 C 1.734116 4.173752 7.184888 2.957819 4.272177 17 C 1.716956 6.252896 9.556497 5.014801 5.939468 18 C 2.539531 6.282312 8.831967 4.117876 5.355613 19 C 8.188707 11.525865 12.374923 8.027707 9.185517 20 C 3.984514 7.575325 9.555454 4.800539 6.068515 21 C 4.696658 8.645494 10.901194 6.118663 7.058889 22 C 6.071681 9.877498 11.715510 7.007296 7.969673 23 C 6.755359 10.156795 11.317389 6.807673 8.011335 24 C 6.293535 9.271128 10.029991 5.656574 7.155924 25 C 4.977568 7.949345 9.075872 4.519077 6.132251 26 C 5.240825 2.369253 3.620467 2.355763 2.961726 27 C 6.417431 3.621004 2.346359 2.650586 3.586581 28 C 7.575749 4.072216 1.343909 4.036258 4.584265 29 C 7.801869 3.615422 2.349614 4.946991 5.053832 30 C 6.868966 2.344340 3.607707 4.795093 4.629238 31 C 5.549101 1.353472 4.062838 3.679113 3.618495 32 H 8.065805 6.861000 6.599431 4.739278 3.123412 33 H 6.731820 3.330222 4.887771 4.255405 2.134243 34 H 4.165475 4.768261 5.749172 0.974503 3.209121 35 H 2.834439 2.249371 6.202208 3.358453 4.122658 36 H 2.452821 7.156040 10.634408 6.078510 6.864821 37 H 4.417723 8.637034 11.407152 6.614189 7.305262 38 H 6.771090 10.732139 12.757563 8.027780 8.818444 39 H 7.120634 9.729103 9.893844 5.846399 7.486032 40 H 4.918537 7.346135 8.078415 3.670594 5.633537 41 H 6.582488 4.511688 2.585895 2.263280 3.717636 42 H 8.834327 4.505982 2.589181 5.989970 6.016190 43 H 7.291870 2.556637 4.508652 5.761188 5.359190 44 H 4.094674 2.295681 6.138710 3.359560 2.079118 45 H 3.531287 3.836665 6.740425 2.705842 2.048158 46 H 4.207420 4.672462 5.544594 2.582476 5.136197 47 H 3.481113 4.401203 6.593680 3.918618 5.940825 48 H 4.619269 3.528205 4.881574 3.307353 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480488 6.441982 0.000000 9 N 9.224576 11.339919 7.628575 0.000000 10 C 1.319566 1.359512 5.768373 10.033173 0.000000 11 C 2.201648 1.320677 5.661105 11.375076 2.088874 12 C 2.435537 3.602603 3.348206 10.005486 3.474997 13 C 3.281319 4.363603 2.969775 10.016374 4.256145 14 C 4.615370 5.856771 2.477441 10.048888 5.712130 15 C 5.708733 6.853092 3.164445 10.350791 6.722559 16 C 4.747949 6.427269 1.301709 8.885662 6.007077 17 C 6.097788 8.073983 2.308075 7.753213 7.414883 18 C 5.302785 7.402032 1.381215 6.860039 6.610642 19 C 8.298207 10.465032 6.488033 1.157928 9.188618 20 C 5.691629 7.916940 2.466481 5.385885 6.925945 21 C 6.609060 8.853578 3.731778 4.830893 7.807823 22 C 7.330640 9.584879 4.877065 3.508256 8.428322 23 C 7.241339 9.463744 5.082466 2.596092 8.246628 24 C 6.413867 8.592533 4.250738 3.508548 7.414214 25 C 5.583089 7.776613 2.869321 4.832097 6.709231 26 C 3.967996 4.256249 4.434175 11.372016 4.565689 27 C 4.310753 4.309661 5.216603 11.584939 4.639523 28 C 5.374659 4.839098 6.565068 12.913632 5.453131 29 C 6.067087 5.297836 7.223617 13.977396 6.132067 30 C 5.829010 5.250561 6.683870 13.809293 6.075685 31 C 4.846757 4.747560 5.348164 12.568916 5.340401 32 H 2.099629 2.152039 6.401128 9.770213 1.080738 33 H 3.229957 2.150799 6.133860 12.303194 3.150019 34 H 3.214927 4.976183 1.978428 8.181292 4.337823 35 H 5.108558 6.101350 3.321217 10.943631 6.142851 36 H 6.974133 8.972888 3.350902 7.706307 8.280244 37 H 6.979357 9.173203 4.068963 5.637106 8.202743 38 H 8.164848 10.402364 5.836390 3.487609 9.234825 39 H 6.665462 8.738932 4.893293 3.488195 7.545021 40 H 5.160004 7.246442 2.520739 5.647888 6.256624 41 H 4.110354 4.391768 4.985095 10.808746 4.448968 42 H 7.003588 6.004534 8.298709 14.987678 6.939891 43 H 6.625794 5.928397 7.431464 14.701732 6.849009 44 H 3.264258 3.971076 4.035018 10.905890 4.128827 45 H 2.521550 4.196621 2.733658 9.136800 3.756211 46 H 5.583361 6.871590 2.968391 9.613038 6.584728 47 H 6.623827 7.853611 3.464565 10.531409 7.699822 48 H 6.029605 6.830797 4.169442 11.308828 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339709 1.550136 0.000000 14 C 4.754993 2.547374 1.559964 0.000000 15 C 5.827274 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956852 2.518792 1.506664 2.483361 17 C 7.216264 4.762538 4.810611 3.914175 4.677930 18 C 6.680956 4.355691 4.268597 3.669741 4.344294 19 C 10.414862 8.933276 8.936881 8.922524 9.254891 20 C 7.408300 5.334100 5.287140 4.936552 5.475465 21 C 8.397384 6.367014 6.524162 6.143343 6.765252 22 C 9.284325 7.446903 7.594027 7.342817 7.879592 23 C 9.285533 7.636694 7.628365 7.536948 7.918385 24 C 8.402917 6.804520 6.607815 6.599983 6.859433 25 C 7.418445 5.607386 5.350833 5.237074 5.548786 26 C 3.205132 2.506572 1.523982 2.531171 3.006487 27 C 3.592975 3.568789 2.536968 3.623756 3.675410 28 C 4.221267 4.698805 3.806976 4.768884 4.683796 29 C 4.521306 5.054434 4.348115 5.121327 5.137418 30 C 4.214078 4.367923 3.843129 4.414491 4.679866 31 C 3.558420 3.090520 2.553829 3.112258 3.643517 32 H 3.132476 4.460902 5.181545 6.618767 7.568356 33 H 1.081515 2.856847 3.537805 4.810483 5.840063 34 H 4.349086 2.645336 1.931025 2.509584 3.071818 35 H 4.876843 2.762385 2.165312 1.092980 2.159899 36 H 8.138746 5.719094 5.868565 4.950110 5.679111 37 H 8.632702 6.514211 6.807151 6.304168 7.042535 38 H 10.123193 8.306578 8.554114 8.274249 8.860675 39 H 8.657909 7.269044 6.957007 7.080244 7.202108 40 H 6.865165 5.126974 4.638949 4.612764 4.771628 41 H 3.906468 3.820735 2.739675 3.875072 3.819048 42 H 5.344945 6.099454 5.431051 6.173115 6.106497 43 H 4.867149 5.044434 4.688196 5.085136 5.397059 44 H 2.736010 1.091208 2.188964 2.810527 4.234353 45 H 3.312017 1.091441 2.178587 2.765486 4.189008 46 H 6.001474 4.198232 2.769889 2.164881 1.091995 47 H 6.785710 4.710392 3.502151 2.169638 1.092015 48 H 5.788098 4.239788 2.812114 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608793 5.702117 0.000000 20 C 3.595723 2.535414 1.474245 4.227957 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487239 3.722134 1.400449 26 C 3.861019 6.236315 5.758790 10.319572 6.777484 27 C 4.886739 7.252573 6.585415 10.596397 7.417766 28 C 6.136789 8.537787 7.935464 11.943678 8.799122 29 C 6.574813 8.974332 8.560613 12.967925 9.573782 30 C 5.854495 8.179346 7.946957 12.750292 9.092481 31 C 4.506593 6.813979 6.585662 11.490533 7.752105 32 H 6.802859 8.040662 7.145106 9.018944 7.253760 33 H 5.688103 7.593617 7.199284 11.311546 8.078154 34 H 2.489313 4.244967 3.229122 7.127220 3.829823 35 H 2.120823 4.259109 4.328720 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601516 2.936601 37 H 4.818107 2.734897 2.724664 4.588568 2.160819 38 H 6.861869 5.068421 4.649415 2.673559 3.405615 39 H 6.185302 5.879614 4.636445 2.673580 3.405811 40 H 3.776291 4.027402 2.685773 4.597580 2.150696 41 H 4.924932 7.180516 6.337263 9.863893 6.984232 42 H 7.639950 10.041075 9.638725 13.993008 10.647196 43 H 6.488299 8.720032 8.631033 13.624671 9.850631 44 H 3.342938 5.069658 4.941427 9.816843 6.063068 45 H 2.571669 3.923323 3.505819 8.053063 4.429503 46 H 2.756882 4.791193 4.174091 8.553862 5.068586 47 H 2.695085 4.494760 4.395852 9.426913 5.581224 48 H 3.437679 5.711759 5.399165 10.229284 6.520980 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038227 9.086623 9.048507 7.955382 6.740427 27 C 8.739087 9.657148 9.422638 8.215985 7.123612 28 C 10.120996 11.043036 10.790863 9.565865 8.493968 29 C 10.854794 11.875909 11.752469 10.585773 9.433741 30 C 10.305443 11.423945 11.461800 10.391254 9.153580 31 C 8.942486 10.082139 10.175661 9.154073 7.887102 32 H 8.053761 8.509295 8.218807 7.431236 6.914310 33 H 9.089936 10.064581 10.129395 9.234911 8.168298 34 H 5.155049 6.041604 5.872902 4.756733 3.573821 35 H 6.798201 8.069745 8.394605 7.545758 6.169694 36 H 2.924853 4.245392 5.261183 5.279990 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150513 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130193 8.762012 7.500283 6.509166 42 H 11.934094 12.945611 12.796051 11.609983 10.478178 43 H 11.013419 12.183976 12.307534 11.286118 10.016425 44 H 7.009635 8.170417 8.489825 7.732968 6.498111 45 H 5.364794 6.456132 6.741671 6.029241 4.846751 46 H 6.425386 7.411051 7.280336 6.125256 4.893861 47 H 6.780591 7.934248 8.075925 7.110742 5.798487 48 H 7.825674 8.926514 8.915914 7.805338 6.523513 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533384 5.463408 6.244968 7.015293 7.070283 33 H 3.044914 3.539281 3.907308 3.884246 3.429568 34 H 3.199745 3.616810 5.002703 5.884060 5.638978 35 H 2.742977 4.022196 4.969734 5.021721 4.065980 36 H 7.287367 8.326561 9.605330 10.008496 9.167036 37 H 8.326561 9.166215 10.530182 11.147890 10.474821 38 H 10.060549 10.676085 12.062206 12.863685 12.365110 39 H 8.192002 8.270377 9.572126 10.686461 10.632224 40 H 5.930960 6.198340 7.549163 8.540875 8.353793 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746515 3.990522 4.917618 4.969263 4.035055 45 H 3.457250 4.471184 5.688341 6.113789 5.417557 46 H 3.347473 3.694239 4.800347 5.516647 5.290015 47 H 4.007619 4.731012 5.656734 5.990203 5.435518 48 H 2.667859 3.178196 3.938753 4.281082 3.911021 31 32 33 34 35 31 C 0.000000 32 H 6.376291 0.000000 33 H 2.971993 4.165201 0.000000 34 H 4.434405 4.966577 4.925419 0.000000 35 H 2.796662 7.125225 4.720282 3.515153 0.000000 36 H 7.805762 8.861826 8.518038 5.285653 5.201921 37 H 9.093298 8.518695 9.254959 5.684066 6.805455 38 H 11.009695 9.277813 10.904847 7.065639 8.938841 39 H 9.467706 7.466651 9.520872 5.037320 8.088519 40 H 7.143602 6.520238 7.581432 2.783092 5.628327 41 H 3.371842 5.124852 4.128305 3.185746 4.516328 42 H 3.388286 7.773683 4.646258 6.937073 6.028481 43 H 2.134549 7.863542 3.942382 6.556770 4.534116 44 H 2.799714 5.165083 2.694297 3.631148 2.580011 45 H 4.099142 4.604485 3.798619 2.526097 3.094598 46 H 4.288510 7.319819 6.177275 2.624036 3.062932 47 H 4.442078 8.545882 6.759367 3.893947 2.514802 48 H 3.111727 7.776578 5.647163 3.725473 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709136 2.464189 0.000000 39 H 6.294404 4.960136 4.302289 0.000000 40 H 4.753686 4.298189 4.959725 2.479197 0.000000 41 H 8.257288 8.866603 10.172112 7.449952 5.536372 42 H 11.070707 12.230975 13.937728 11.671666 9.565985 43 H 9.655832 11.097092 13.091924 11.581343 9.260942 44 H 5.955682 7.009084 8.973009 8.261395 6.070442 45 H 4.829048 5.474595 7.277570 6.601014 4.538327 46 H 5.804391 6.861019 8.438266 6.353388 4.009235 47 H 5.388534 6.968894 8.867539 7.527503 5.133016 48 H 6.710718 8.105461 9.918222 8.070845 5.680679 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484842 5.966575 4.506744 0.000000 45 H 4.552390 7.169210 6.066723 1.778069 0.000000 46 H 3.522722 6.479657 6.126810 4.755429 4.377633 47 H 4.895990 6.910687 6.020167 4.915367 4.848566 48 H 3.518275 5.183632 4.622058 4.442284 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358976 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922535649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000005 0.000007 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 2232. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000007 -0.000003050 -0.000001238 2 9 -0.000000872 -0.000001325 -0.000000151 3 9 0.000001136 0.000002864 0.000000855 4 8 0.000000324 0.000000808 0.000000156 5 7 -0.000001691 0.000000924 0.000000890 6 7 -0.000002234 0.000001262 0.000000927 7 7 -0.000002621 0.000002008 0.000001265 8 7 0.000000472 -0.000000868 -0.000000349 9 7 0.000001315 0.000001270 0.000000172 10 6 -0.000002930 0.000002450 0.000002046 11 6 -0.000002691 0.000001134 0.000001425 12 6 -0.000001505 -0.000000346 0.000000296 13 6 -0.000000027 0.000000055 -0.000000199 14 6 0.000000504 -0.000001149 -0.000000720 15 6 0.000002017 -0.000000796 -0.000000809 16 6 0.000000740 -0.000001516 -0.000000894 17 6 0.000000283 -0.000002687 -0.000001205 18 6 0.000000495 -0.000001582 -0.000000584 19 6 0.000001157 0.000000701 0.000000036 20 6 0.000000711 -0.000000971 -0.000000650 21 6 0.000000257 -0.000001413 -0.000000890 22 6 0.000000519 -0.000001001 -0.000000489 23 6 0.000000924 0.000000238 -0.000000283 24 6 0.000001516 0.000000663 0.000000210 25 6 0.000000728 0.000000365 -0.000000193 26 6 -0.000000119 0.000000491 0.000000333 27 6 0.000000491 0.000001567 0.000000393 28 6 0.000000386 0.000001835 0.000000773 29 6 0.000000130 0.000001145 0.000000467 30 6 -0.000000476 0.000000084 0.000000099 31 6 -0.000000434 -0.000000378 0.000000217 32 1 -0.000002795 0.000002955 0.000001979 33 1 -0.000002573 0.000000711 0.000001047 34 1 0.000000434 0.000000542 0.000000147 35 1 0.000000111 -0.000001647 -0.000000806 36 1 -0.000000013 -0.000003241 -0.000001405 37 1 -0.000000277 -0.000002308 -0.000000891 38 1 0.000000076 -0.000001309 -0.000000593 39 1 0.000001776 0.000001623 0.000000174 40 1 0.000001524 0.000000604 -0.000000204 41 1 0.000000876 0.000002043 0.000000534 42 1 0.000000102 0.000001525 0.000000569 43 1 -0.000000771 -0.000000458 0.000000015 44 1 -0.000001869 -0.000000807 0.000000002 45 1 -0.000001461 -0.000000579 0.000000207 46 1 0.000002241 -0.000000205 -0.000000721 47 1 0.000002200 -0.000001669 -0.000001268 48 1 0.000001910 -0.000000562 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003241 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000118 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 23 38 51 57 58 72 115 DE= -2.55D-11 DEPred=-4.16D-11 R= 6.12D-01 Trust test= 6.12D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00190 0.00216 0.00360 0.00408 0.00553 Eigenvalues --- 0.00726 0.00884 0.01116 0.01578 0.01617 Eigenvalues --- 0.01660 0.01831 0.01933 0.01980 0.02108 Eigenvalues --- 0.02130 0.02150 0.02156 0.02182 0.02200 Eigenvalues --- 0.02210 0.02211 0.02211 0.02234 0.02248 Eigenvalues --- 0.02264 0.02273 0.02290 0.02369 0.02451 Eigenvalues --- 0.02494 0.02663 0.03538 0.04452 0.04636 Eigenvalues --- 0.05015 0.05149 0.05431 0.05547 0.05599 Eigenvalues --- 0.05660 0.06018 0.06802 0.07138 0.07434 Eigenvalues --- 0.08301 0.08419 0.08830 0.09407 0.12557 Eigenvalues --- 0.13960 0.15095 0.15697 0.15877 0.15951 Eigenvalues --- 0.15958 0.15975 0.15990 0.16002 0.16007 Eigenvalues --- 0.16019 0.16036 0.16315 0.17536 0.18206 Eigenvalues --- 0.18902 0.19787 0.21160 0.21884 0.21994 Eigenvalues --- 0.22300 0.22807 0.22972 0.23548 0.23729 Eigenvalues --- 0.24174 0.24485 0.24676 0.24916 0.24931 Eigenvalues --- 0.25087 0.25209 0.25917 0.26191 0.27764 Eigenvalues --- 0.29342 0.29871 0.30443 0.30781 0.32221 Eigenvalues --- 0.33330 0.34081 0.34451 0.34549 0.34621 Eigenvalues --- 0.34703 0.34746 0.34973 0.35247 0.35394 Eigenvalues --- 0.35484 0.35505 0.35544 0.35591 0.35666 Eigenvalues --- 0.35874 0.35980 0.36154 0.36540 0.37716 Eigenvalues --- 0.38124 0.39479 0.40367 0.42068 0.42490 Eigenvalues --- 0.42559 0.43578 0.45398 0.45620 0.45843 Eigenvalues --- 0.46651 0.47009 0.47185 0.47603 0.48033 Eigenvalues --- 0.48467 0.49626 0.50064 0.51667 0.52117 Eigenvalues --- 0.53601 0.54033 0.54933 0.55980 0.60401 Eigenvalues --- 0.65402 0.68033 1.29934 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.81719718D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89947953D-03 Quartic linear search produced a step of -0.30303. Iteration 1 RMS(Cart)= 0.00002201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 0.00000 1.90235 A17 1.85970 0.00000 -0.00000 0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 -0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 -0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 -0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 -0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 -0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00001 3.12095 D3 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23712 0.00000 -0.00000 -0.00000 -0.00000 1.23711 D6 -0.88268 -0.00000 -0.00000 -0.00000 -0.00000 -0.88268 D7 -2.98087 -0.00000 -0.00000 -0.00000 -0.00000 -2.98087 D8 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D9 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D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11093 -0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 -0.00000 0.00000 0.00000 -0.01955 D106 3.10940 0.00000 -0.00000 0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.914102D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963037 7.947574 6.664987 2 9 0 -2.011429 10.803159 2.889715 3 9 0 2.350529 9.529331 -0.057316 4 8 0 1.107031 8.410683 4.442316 5 7 0 1.134132 11.170785 5.057460 6 7 0 2.182778 10.901535 5.860750 7 7 0 2.701553 12.555831 4.412592 8 7 0 -0.483076 7.355940 6.490682 9 7 0 3.712682 4.224858 12.039295 10 6 0 3.095455 11.756227 5.439114 11 6 0 1.462025 12.153142 4.199049 12 6 0 -0.086750 10.392968 5.137948 13 6 0 -0.044980 9.172821 4.182742 14 6 0 -1.330243 8.307982 4.366149 15 6 0 -1.303587 7.079396 3.447000 16 6 0 -1.463260 7.860873 5.798781 17 6 0 -2.194689 7.256011 8.035870 18 6 0 -0.876002 7.013157 7.769691 19 6 0 2.938067 4.698171 11.320446 20 6 0 0.107467 6.424416 8.696821 21 6 0 -0.142999 6.371961 10.074302 22 6 0 0.779593 5.803737 10.938392 23 6 0 1.975753 5.285675 10.427639 24 6 0 2.242389 5.340171 9.055300 25 6 0 1.310162 5.907485 8.199265 26 6 0 0.061132 9.664450 2.744145 27 6 0 1.175349 9.353113 1.965874 28 6 0 1.265921 9.842401 0.671863 29 6 0 0.286746 10.640926 0.103437 30 6 0 -0.829748 10.957564 0.870874 31 6 0 -0.920154 10.467487 2.162853 32 1 0 4.075919 11.809038 5.890662 33 1 0 0.774269 12.537292 3.458039 34 1 0 0.973668 7.975160 5.303821 35 1 0 -2.195488 8.928281 4.118789 36 1 0 -2.751201 7.051539 8.938436 37 1 0 -1.057089 6.792510 10.479363 38 1 0 0.584385 5.766261 12.004025 39 1 0 3.171372 4.937408 8.667832 40 1 0 1.505800 5.947183 7.134001 41 1 0 1.965642 8.736288 2.373691 42 1 0 0.400124 11.002527 -0.911408 43 1 0 -1.629006 11.578380 0.483644 44 1 0 -0.935050 11.038159 4.903747 45 1 0 -0.171255 10.052953 6.171627 46 1 0 -0.415676 6.478938 3.655604 47 1 0 -2.191469 6.465237 3.611227 48 1 0 -1.283114 7.386024 2.398826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828312 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660491 4.226026 4.800454 0.000000 5 N 5.455275 3.837815 5.507715 2.827950 0.000000 6 N 5.987661 5.140826 6.077384 3.061622 1.348120 7 N 7.641786 5.253876 5.409529 4.441356 2.188839 8 N 2.555507 5.214033 7.458501 2.799415 4.384351 9 N 9.343823 12.639395 13.278588 9.056745 10.180415 10 C 7.260435 5.786885 5.977016 4.017475 2.082112 11 C 6.583982 3.949898 5.078431 3.767121 1.345143 12 C 4.072447 2.987841 5.803186 2.416293 1.449838 13 C 4.022167 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882756 2.440625 3.840143 15 C 3.723298 3.831190 5.624498 2.928149 5.027476 16 C 1.734116 4.173751 7.184888 2.957817 4.272180 17 C 1.716956 6.252899 9.556498 5.014803 5.939481 18 C 2.539532 6.282314 8.831969 4.117878 5.355624 19 C 8.188709 11.525867 12.374926 8.027709 9.185527 20 C 3.984514 7.575328 9.555457 4.800541 6.068526 21 C 4.696658 8.645509 10.901208 6.118678 7.058929 22 C 6.071681 9.877511 11.715523 7.007309 7.969709 23 C 6.755361 10.156797 11.317392 6.807675 8.011346 24 C 6.293537 9.271119 10.029981 5.656563 7.155908 25 C 4.977570 7.949334 9.075862 4.519062 6.132231 26 C 5.240826 2.369252 3.620467 2.355763 2.961723 27 C 6.417432 3.621003 2.346359 2.650586 3.586577 28 C 7.575750 4.072216 1.343909 4.036258 4.584259 29 C 7.801869 3.615422 2.349614 4.946991 5.053826 30 C 6.868967 2.344340 3.607707 4.795093 4.629232 31 C 5.549103 1.353472 4.062838 3.679113 3.618490 32 H 8.065815 6.860997 6.599430 4.739285 3.123412 33 H 6.731826 3.330214 4.887755 4.255401 2.134242 34 H 4.165474 4.768258 5.749173 0.974504 3.209122 35 H 2.834438 2.249370 6.202208 3.358453 4.122657 36 H 2.452819 7.156041 10.634409 6.078512 6.864836 37 H 4.417722 8.637060 11.407176 6.614214 7.305325 38 H 6.771089 10.732158 12.757582 8.027799 8.818496 39 H 7.120636 9.729085 9.893823 5.846377 7.485995 40 H 4.918540 7.346112 8.078391 3.670561 5.633487 41 H 6.582489 4.511688 2.585895 2.263281 3.717633 42 H 8.834328 4.505982 2.589182 5.989970 6.016184 43 H 7.291872 2.556638 4.508652 5.761188 5.359185 44 H 4.094681 2.295679 6.138709 3.359560 2.079118 45 H 3.531299 3.836664 6.740423 2.705842 2.048158 46 H 4.207413 4.672462 5.544597 2.582477 5.136198 47 H 3.481105 4.401200 6.593681 3.918618 5.940825 48 H 4.619265 3.528204 4.881574 3.307351 5.218796 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480495 6.441987 0.000000 9 N 9.224589 11.339934 7.628576 0.000000 10 C 1.319566 1.359512 5.768380 10.033189 0.000000 11 C 2.201648 1.320678 5.661108 11.375087 2.088874 12 C 2.435537 3.602604 3.348209 10.005492 3.474997 13 C 3.281321 4.363603 2.969777 10.016376 4.256147 14 C 4.615373 5.856771 2.477442 10.048889 5.712132 15 C 5.708737 6.853091 3.164446 10.350791 6.722562 16 C 4.747953 6.427272 1.301709 8.885663 6.007081 17 C 6.097803 8.073997 2.308075 7.753215 7.414898 18 C 5.302799 7.402044 1.381215 6.860040 6.610656 19 C 8.298221 10.465047 6.488033 1.157928 9.188634 20 C 5.691644 7.916954 2.466481 5.385886 6.925961 21 C 6.609107 8.853625 3.731782 4.830893 7.807872 22 C 7.330683 9.584924 4.877068 3.508256 8.428369 23 C 7.241354 9.463759 5.082466 2.596092 8.246645 24 C 6.413850 8.592515 4.250735 3.508548 7.414195 25 C 5.583068 7.776591 2.869317 4.832098 6.709209 26 C 3.967995 4.256246 4.434177 11.372018 4.565688 27 C 4.310752 4.309656 5.216604 11.584942 4.639522 28 C 5.374657 4.839090 6.565069 12.913634 5.453128 29 C 6.067084 5.297827 7.223618 13.977399 6.132062 30 C 5.829006 5.250554 6.683870 13.809295 6.075681 31 C 4.846754 4.747555 5.348165 12.568918 5.340398 32 H 2.099629 2.152039 6.401136 9.770231 1.080738 33 H 3.229956 2.150800 6.133861 12.303202 3.150019 34 H 3.214932 4.976187 1.978427 8.181294 4.337829 35 H 5.108559 6.101349 3.321218 10.943632 6.142851 36 H 6.974149 8.972905 3.350902 7.706312 8.280261 37 H 6.979427 9.173275 4.068970 5.637105 8.202817 38 H 8.164908 10.402428 5.836394 3.487609 9.234891 39 H 6.665421 8.738888 4.893288 3.488196 7.544976 40 H 5.159949 7.246387 2.520731 5.647888 6.256568 41 H 4.110356 4.391764 4.985097 10.808749 4.448969 42 H 7.003584 6.004525 8.298710 14.987680 6.939885 43 H 6.625790 5.928389 7.431465 14.701735 6.849003 44 H 3.264256 3.971076 4.035019 10.905894 4.128827 45 H 2.521548 4.196621 2.733662 9.136805 3.756210 46 H 5.583367 6.871592 2.968391 9.613038 6.584734 47 H 6.623831 7.853610 3.464567 10.531412 7.699826 48 H 6.029605 6.830793 4.169443 11.308828 6.893032 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339707 1.550136 0.000000 14 C 4.754991 2.547374 1.559964 0.000000 15 C 5.827271 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956854 2.518792 1.506664 2.483360 17 C 7.216276 4.762547 4.810614 3.914174 4.677925 18 C 6.680966 4.355699 4.268601 3.669742 4.344292 19 C 10.414874 8.933282 8.936884 8.922526 9.254892 20 C 7.408312 5.334108 5.287143 4.936553 5.475463 21 C 8.397425 6.367044 6.524178 6.143349 6.765246 22 C 9.284363 7.446929 7.594041 7.342822 7.879588 23 C 9.285545 7.636700 7.628368 7.536950 7.918385 24 C 8.402899 6.804506 6.607805 6.599981 6.859438 25 C 7.418424 5.607369 5.350821 5.237070 5.548791 26 C 3.205126 2.506571 1.523981 2.531171 3.006487 27 C 3.592967 3.568787 2.536968 3.623756 3.675411 28 C 4.221258 4.698803 3.806976 4.768884 4.683797 29 C 4.521296 5.054432 4.348114 5.121327 5.137418 30 C 4.214069 4.367921 3.843129 4.414491 4.679865 31 C 3.558413 3.090518 2.553829 3.112257 3.643516 32 H 3.132475 4.460902 5.181548 6.618770 7.568360 33 H 1.081515 2.856846 3.537800 4.810478 5.840054 34 H 4.349086 2.645335 1.931024 2.509583 3.071818 35 H 4.876841 2.762385 2.165312 1.092980 2.159899 36 H 8.138760 5.719104 5.868568 4.950109 5.679104 37 H 8.632766 6.514259 6.807179 6.304177 7.042527 38 H 10.123248 8.306615 8.554135 8.274255 8.860668 39 H 8.657869 7.269015 6.956987 7.080239 7.202115 40 H 6.865114 5.126934 4.638921 4.612756 4.771639 41 H 3.906462 3.820735 2.739676 3.875073 3.819049 42 H 5.344934 6.099452 5.431050 6.173115 6.106497 43 H 4.867141 5.044433 4.688196 5.085136 5.397058 44 H 2.736011 1.091208 2.188964 2.810526 4.234352 45 H 3.312018 1.091441 2.178587 2.765489 4.189010 46 H 6.001473 4.198234 2.769891 2.164881 1.091995 47 H 6.785707 4.710392 3.502151 2.169638 1.092015 48 H 5.788091 4.239786 2.812112 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715933 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789794 24 C 5.539918 4.939367 3.765108 2.454999 2.421155 25 C 4.155709 3.758883 2.487239 3.722135 1.400448 26 C 3.861019 6.236318 5.758792 10.319575 6.777486 27 C 4.886739 7.252575 6.585418 10.596400 7.417769 28 C 6.136789 8.537788 7.935466 11.943680 8.799125 29 C 6.574813 8.974333 8.560616 12.967927 9.573784 30 C 5.854495 8.179348 7.946960 12.750294 9.092484 31 C 4.506592 6.813981 6.585665 11.490535 7.752107 32 H 6.802864 8.040677 7.145121 9.018963 7.253778 33 H 5.688102 7.593627 7.199292 11.311555 8.078163 34 H 2.489310 4.244967 3.229124 7.127222 3.829825 35 H 2.120823 4.259109 4.328722 9.803626 5.703624 36 H 3.488730 1.079879 2.209934 6.601521 2.936603 37 H 4.818113 2.734890 2.724665 4.588568 2.160819 38 H 6.861873 5.068418 4.649415 2.673559 3.405615 39 H 6.185298 5.879618 4.636446 2.673580 3.405811 40 H 3.776287 4.027408 2.685774 4.597580 2.150696 41 H 4.924933 7.180518 6.337266 9.863895 6.984235 42 H 7.639950 10.041077 9.638727 13.993010 10.647198 43 H 6.488299 8.720034 8.631035 13.624673 9.850633 44 H 3.342939 5.069667 4.941434 9.816848 6.063075 45 H 2.571674 3.923337 3.505830 8.053069 4.429512 46 H 2.756880 4.791186 4.174087 8.553861 5.068582 47 H 2.695085 4.494753 4.395850 9.426915 5.581223 48 H 3.437678 5.711754 5.399163 10.229283 6.520978 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038243 9.086637 9.048509 7.955372 6.740415 27 C 8.739102 9.657162 9.422641 8.215975 7.123601 28 C 10.121011 11.043049 10.790865 9.565855 8.493957 29 C 10.854809 11.875923 11.752472 10.585764 9.433730 30 C 10.305458 11.423959 11.461803 10.391245 9.153569 31 C 8.942501 10.082152 10.175664 9.154063 7.887090 32 H 8.053814 8.509347 8.218827 7.431218 6.914288 33 H 9.089973 10.064615 10.129404 9.234893 8.168277 34 H 5.155063 6.041616 5.872904 4.756723 3.573808 35 H 6.798207 8.069750 8.394606 7.545756 6.169690 36 H 2.924848 4.245391 5.261187 5.279998 4.283678 37 H 1.084665 2.135833 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150513 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326813 9.130206 8.762015 7.500273 6.509155 42 H 11.934109 12.945624 12.796054 11.609974 10.478167 43 H 11.013434 12.183990 12.307537 11.286109 10.016415 44 H 7.009664 8.170441 8.489830 7.732954 6.498094 45 H 5.364828 6.456160 6.741678 6.029226 4.846733 46 H 6.425378 7.411044 7.280334 6.125261 4.893867 47 H 6.780580 7.934239 8.075926 7.110753 5.798500 48 H 7.825670 8.926510 8.915914 7.805340 6.523515 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533384 5.463409 6.244966 7.015289 7.070279 33 H 3.044903 3.539268 3.907293 3.884230 3.429553 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742977 4.022196 4.969735 5.021722 4.065980 36 H 7.287369 8.326563 9.605332 10.008497 9.167037 37 H 8.326587 9.166240 10.530207 11.147916 10.474847 38 H 10.060569 10.676105 12.062226 12.863706 12.365130 39 H 8.191983 8.270356 9.572106 10.686442 10.632205 40 H 5.930934 6.198314 7.549139 8.540851 8.353770 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746514 3.990522 4.917617 4.969261 4.035053 45 H 3.457249 4.471183 5.688339 6.113788 5.417556 46 H 3.347475 3.694242 4.800350 5.516650 5.290016 47 H 4.007619 4.731012 5.656734 5.990202 5.435515 48 H 2.667858 3.178195 3.938752 4.281081 3.911020 31 32 33 34 35 31 C 0.000000 32 H 6.376289 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966585 4.925416 0.000000 35 H 2.796662 7.125226 4.720276 3.515151 0.000000 36 H 7.805764 8.861844 8.518049 5.285654 5.201920 37 H 9.093324 8.518773 9.255019 5.684088 6.805466 38 H 11.009715 9.277886 10.904897 7.065656 8.938848 39 H 9.467687 7.466603 9.520834 5.037301 8.088513 40 H 7.143579 6.520180 7.581383 2.783058 5.628320 41 H 3.371842 5.124855 4.128294 3.185748 4.516329 42 H 3.388286 7.773679 4.646242 6.937073 6.028481 43 H 2.134549 7.863537 3.942369 6.556769 4.534116 44 H 2.799713 5.165081 2.694298 3.631147 2.580010 45 H 4.099141 4.604483 3.798620 2.526096 3.094600 46 H 4.288511 7.319827 6.177269 2.624038 3.062932 47 H 4.442075 8.545887 6.759358 3.893948 2.514801 48 H 3.111725 7.776580 5.647151 3.725472 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304683 0.000000 38 H 4.709130 2.464187 0.000000 39 H 6.294414 4.960135 4.302289 0.000000 40 H 4.753698 4.298189 4.959725 2.479196 0.000000 41 H 8.257291 8.866628 10.172132 7.449932 5.536345 42 H 11.070708 12.231001 13.937749 11.671646 9.565963 43 H 9.655833 11.097118 13.091944 11.581324 9.260920 44 H 5.955691 7.009131 8.973045 8.261368 6.070405 45 H 4.829062 5.474649 7.277609 6.600985 4.538285 46 H 5.804383 6.861008 8.438256 6.353397 4.009249 47 H 5.388525 6.968875 8.867525 7.527522 5.133042 48 H 6.710712 8.105456 9.918217 8.070849 5.680686 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484842 5.966573 4.506743 0.000000 45 H 4.552389 7.169208 6.066722 1.778070 0.000000 46 H 3.522726 6.479659 6.126811 4.755429 4.377636 47 H 4.895992 6.910686 6.020164 4.915366 4.848569 48 H 3.518275 5.183631 4.622057 4.442282 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722491 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920967238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000026 -0.000004 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2414 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2942 2766. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000104 -0.000003063 -0.000001297 2 9 -0.000000959 -0.000001307 -0.000000203 3 9 0.000001039 0.000002891 0.000000893 4 8 0.000000387 0.000000837 0.000000323 5 7 -0.000002041 0.000000994 0.000000816 6 7 -0.000001944 0.000001335 0.000001162 7 7 -0.000003028 0.000001999 0.000001388 8 7 0.000000606 -0.000000885 -0.000000497 9 7 0.000001218 0.000001274 0.000000083 10 6 -0.000002684 0.000002267 0.000002003 11 6 -0.000002611 0.000001187 0.000001267 12 6 -0.000001295 -0.000000467 0.000000154 13 6 -0.000000134 0.000000066 -0.000000031 14 6 0.000000685 -0.000001090 -0.000000576 15 6 0.000001870 -0.000000857 -0.000000838 16 6 0.000000328 -0.000001504 -0.000000754 17 6 0.000000219 -0.000002657 -0.000001116 18 6 0.000000435 -0.000001509 -0.000000689 19 6 0.000001310 0.000000694 0.000000164 20 6 0.000000635 -0.000000936 -0.000000516 21 6 0.000000233 -0.000001381 -0.000000825 22 6 0.000000430 -0.000000931 -0.000000520 23 6 0.000000876 0.000000230 -0.000000186 24 6 0.000001344 0.000000756 -0.000000098 25 6 0.000001067 0.000000165 -0.000000238 26 6 -0.000000096 0.000000377 0.000000148 27 6 0.000000563 0.000001471 0.000000455 28 6 0.000000467 0.000001850 0.000000665 29 6 0.000000138 0.000001176 0.000000398 30 6 -0.000000436 0.000000075 0.000000196 31 6 -0.000000496 -0.000000255 0.000000047 32 1 -0.000002756 0.000002951 0.000001998 33 1 -0.000002519 0.000000815 0.000001117 34 1 0.000000527 0.000000533 0.000000046 35 1 0.000000120 -0.000001687 -0.000000759 36 1 0.000000058 -0.000003285 -0.000001363 37 1 -0.000000290 -0.000002250 -0.000000874 38 1 0.000000072 -0.000001292 -0.000000535 39 1 0.000001825 0.000001567 0.000000160 40 1 0.000001506 0.000000591 -0.000000211 41 1 0.000000846 0.000002050 0.000000574 42 1 0.000000115 0.000001501 0.000000595 43 1 -0.000000809 -0.000000467 0.000000042 44 1 -0.000001875 -0.000000792 0.000000040 45 1 -0.000001504 -0.000000613 0.000000204 46 1 0.000002260 -0.000000168 -0.000000741 47 1 0.000002260 -0.000001649 -0.000001276 48 1 0.000001936 -0.000000606 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003285 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000049 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 58 72 116 DE= 3.46D-11 DEPred=-1.91D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00190 0.00235 0.00363 0.00384 0.00547 Eigenvalues --- 0.00730 0.00886 0.01110 0.01578 0.01612 Eigenvalues --- 0.01657 0.01824 0.01905 0.01980 0.02108 Eigenvalues --- 0.02130 0.02150 0.02155 0.02181 0.02200 Eigenvalues --- 0.02210 0.02210 0.02211 0.02234 0.02249 Eigenvalues --- 0.02264 0.02273 0.02289 0.02366 0.02439 Eigenvalues --- 0.02494 0.02655 0.03499 0.04452 0.04645 Eigenvalues --- 0.05012 0.05161 0.05415 0.05513 0.05598 Eigenvalues --- 0.05662 0.06040 0.06805 0.07151 0.07718 Eigenvalues --- 0.08345 0.08444 0.08839 0.09424 0.12613 Eigenvalues --- 0.13991 0.15117 0.15705 0.15885 0.15953 Eigenvalues --- 0.15963 0.15974 0.15990 0.16002 0.16007 Eigenvalues --- 0.16018 0.16039 0.16306 0.17548 0.18196 Eigenvalues --- 0.18845 0.19797 0.21340 0.21933 0.22003 Eigenvalues --- 0.22265 0.22824 0.22979 0.23511 0.23729 Eigenvalues --- 0.24188 0.24472 0.24664 0.24917 0.24934 Eigenvalues --- 0.25082 0.25189 0.25929 0.26264 0.27856 Eigenvalues --- 0.29362 0.29873 0.30414 0.30802 0.32120 Eigenvalues --- 0.33348 0.34088 0.34488 0.34550 0.34624 Eigenvalues --- 0.34717 0.34755 0.34974 0.35253 0.35409 Eigenvalues --- 0.35484 0.35504 0.35543 0.35588 0.35654 Eigenvalues --- 0.35848 0.35985 0.36154 0.36718 0.37697 Eigenvalues --- 0.38240 0.39494 0.40410 0.42058 0.42523 Eigenvalues --- 0.42561 0.43570 0.45412 0.45647 0.45844 Eigenvalues --- 0.46668 0.46930 0.47184 0.47571 0.48043 Eigenvalues --- 0.48417 0.49590 0.50079 0.51604 0.52321 Eigenvalues --- 0.53600 0.54061 0.54946 0.55983 0.60454 Eigenvalues --- 0.65365 0.67975 1.30044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.96937083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90458390D-03 Skip linear search -- no minimum in search direction. 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 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.041759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947550 6.664978 2 9 0 -2.011433 10.803159 2.889712 3 9 0 2.350527 9.529333 -0.057317 4 8 0 1.107028 8.410688 4.442317 5 7 0 1.134131 11.170782 5.057470 6 7 0 2.182762 10.901532 5.860779 7 7 0 2.701574 12.555807 4.412610 8 7 0 -0.483075 7.355945 6.490681 9 7 0 3.712692 4.224873 12.039293 10 6 0 3.095452 11.756212 5.439149 11 6 0 1.462046 12.153126 4.199053 12 6 0 -0.086757 10.392973 5.137944 13 6 0 -0.044984 9.172825 4.182740 14 6 0 -1.330246 8.307985 4.366147 15 6 0 -1.303590 7.079401 3.446995 16 6 0 -1.463262 7.860871 5.798778 17 6 0 -2.194692 7.255992 8.035862 18 6 0 -0.876002 7.013153 7.769687 19 6 0 2.938075 4.698184 11.320444 20 6 0 0.107469 6.424418 8.696818 21 6 0 -0.142988 6.371981 10.074300 22 6 0 0.779606 5.803760 10.938391 23 6 0 1.975759 5.285685 10.427637 24 6 0 2.242387 5.340164 9.055295 25 6 0 1.310158 5.907474 8.199260 26 6 0 0.061128 9.664452 2.744143 27 6 0 1.175346 9.353116 1.965873 28 6 0 1.265918 9.842403 0.671862 29 6 0 0.286743 10.640926 0.103435 30 6 0 -0.829752 10.957564 0.870871 31 6 0 -0.920158 10.467488 2.162850 32 1 0 4.075910 11.809020 5.890711 33 1 0 0.774305 12.537274 3.458028 34 1 0 0.973665 7.975165 5.303822 35 1 0 -2.195491 8.928284 4.118790 36 1 0 -2.751204 7.051509 8.938425 37 1 0 -1.057073 6.792543 10.479362 38 1 0 0.584405 5.766298 12.004026 39 1 0 3.171365 4.937391 8.667826 40 1 0 1.505789 5.947159 7.133994 41 1 0 1.965640 8.736293 2.373691 42 1 0 0.400120 11.002526 -0.911411 43 1 0 -1.629011 11.578379 0.483640 44 1 0 -0.935050 11.038169 4.903733 45 1 0 -0.171276 10.052960 6.171623 46 1 0 -0.415674 6.478947 3.655591 47 1 0 -2.191468 6.465236 3.611227 48 1 0 -1.283127 7.386032 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828322 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660493 4.226026 4.800454 0.000000 5 N 5.455285 3.837824 5.507723 2.827943 0.000000 6 N 5.987658 5.140835 6.077412 3.061624 1.348120 7 N 7.641798 5.253897 5.409530 4.441336 2.188839 8 N 2.555507 5.214033 7.458498 2.799411 4.384339 9 N 9.343822 12.639394 13.278583 9.056742 10.180397 10 C 7.260436 5.786901 5.977043 4.017466 2.082112 11 C 6.584001 3.949916 5.078422 3.767101 1.345142 12 C 4.072462 2.987838 5.803186 2.416293 1.449838 13 C 4.022173 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882756 2.440625 3.840142 15 C 3.723289 3.831185 5.624495 2.928151 5.027476 16 C 1.734116 4.173754 7.184888 2.957816 4.272178 17 C 1.716956 6.252906 9.556498 5.014803 5.939484 18 C 2.539531 6.282317 8.831967 4.117876 5.355617 19 C 8.188708 11.525867 12.374921 8.027706 9.185510 20 C 3.984514 7.575328 9.555453 4.800538 6.068514 21 C 4.696659 8.645504 10.901200 6.118668 7.058903 22 C 6.071681 9.877506 11.715515 7.007301 7.969683 23 C 6.755360 10.156797 11.317387 6.807672 8.011329 24 C 6.293535 9.271123 10.029982 5.656565 7.155903 25 C 4.977567 7.949339 9.075863 4.519067 6.132230 26 C 5.240831 2.369252 3.620467 2.355764 2.961730 27 C 6.417435 3.621003 2.346359 2.650587 3.586583 28 C 7.575752 4.072216 1.343909 4.036259 4.584268 29 C 7.801874 3.615422 2.349614 4.946992 5.053838 30 C 6.868973 2.344341 3.607707 4.795093 4.629245 31 C 5.549110 1.353472 4.062838 3.679113 3.618501 32 H 8.065810 6.861013 6.599466 4.739279 3.123412 33 H 6.731854 3.330236 4.887722 4.255377 2.134242 34 H 4.165474 4.768258 5.749174 0.974504 3.209113 35 H 2.834440 2.249370 6.202210 3.358453 4.122657 36 H 2.452820 7.156051 10.634409 6.078512 6.864842 37 H 4.417724 8.637050 11.407163 6.614200 7.305290 38 H 6.771091 10.732151 12.757571 8.027788 8.818463 39 H 7.120633 9.729092 9.893828 5.846385 7.485998 40 H 4.918536 7.346122 8.078398 3.670574 5.633499 41 H 6.582490 4.511688 2.585894 2.263282 3.717635 42 H 8.834332 4.505982 2.589182 5.989971 6.016197 43 H 7.291879 2.556638 4.508652 5.761188 5.359198 44 H 4.094712 2.295672 6.138698 3.359560 2.079118 45 H 3.531305 3.836654 6.740428 2.705849 2.048158 46 H 4.207409 4.672454 5.544584 2.582476 5.136192 47 H 3.481089 4.401201 6.593681 3.918618 5.940823 48 H 4.619254 3.528196 4.881578 3.307360 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480473 6.441966 0.000000 9 N 9.224559 11.339890 7.628576 0.000000 10 C 1.319566 1.359512 5.768355 10.033143 0.000000 11 C 2.201648 1.320678 5.661095 11.375059 2.088874 12 C 2.435537 3.602603 3.348208 10.005493 3.474997 13 C 3.281325 4.363598 2.969775 10.016375 4.256147 14 C 4.615369 5.856767 2.477442 10.048890 5.712128 15 C 5.708738 6.853085 3.164450 10.350797 6.722560 16 C 4.747942 6.427266 1.301709 8.885663 6.007071 17 C 6.097790 8.073996 2.308075 7.753214 7.414886 18 C 5.302777 7.402028 1.381215 6.860040 6.610633 19 C 8.298191 10.465006 6.488033 1.157928 9.188589 20 C 5.691616 7.916927 2.466481 5.385886 6.925928 21 C 6.609062 8.853585 3.731779 4.830894 7.807821 22 C 7.330639 9.584879 4.877065 3.508256 8.428315 23 C 7.241324 9.463721 5.082466 2.596092 8.246602 24 C 6.413836 8.592490 4.250737 3.508548 7.414170 25 C 5.583058 7.776572 2.869319 4.832098 6.709190 26 C 3.968011 4.256250 4.434175 11.372016 4.565702 27 C 4.310774 4.309655 5.216602 11.584938 4.639539 28 C 5.374683 4.839097 6.565067 12.913630 5.453154 29 C 6.067110 5.297846 7.223616 13.977395 6.132092 30 C 5.829028 5.250577 6.683869 13.809293 6.075708 31 C 4.846770 4.747572 5.348164 12.568916 5.340418 32 H 2.099629 2.152039 6.401108 9.770173 1.080738 33 H 3.229956 2.150799 6.133853 12.303180 3.150019 34 H 3.214924 4.976163 1.978423 8.181291 4.337812 35 H 5.108555 6.101352 3.321217 10.943631 6.142850 36 H 6.974138 8.972908 3.350902 7.706309 8.280251 37 H 6.979371 9.173228 4.068965 5.637106 8.202757 38 H 8.164854 10.402376 5.836391 3.487609 9.234828 39 H 6.665420 8.738869 4.893291 3.488195 7.544962 40 H 5.159959 7.246382 2.520736 5.647889 6.256567 41 H 4.110376 4.391751 4.985095 10.808745 4.448980 42 H 7.003612 6.004546 8.298708 14.987677 6.939919 43 H 6.625810 5.928418 7.431464 14.701733 6.849032 44 H 3.264255 3.971078 4.035029 10.905904 4.128826 45 H 2.521545 4.196622 2.733662 9.136814 3.756208 46 H 5.583366 6.871574 2.968401 9.613049 6.584726 47 H 6.623827 7.853606 3.464567 10.531411 7.699821 48 H 6.029616 6.830795 4.169448 11.308838 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956858 2.518793 1.506664 2.483359 17 C 7.216284 4.762559 4.810618 3.914175 4.677921 18 C 6.680959 4.355704 4.268602 3.669742 4.344293 19 C 10.414847 8.933283 8.936882 8.922526 9.254897 20 C 7.408297 5.334110 5.287143 4.936553 5.475466 21 C 8.397399 6.367036 6.524171 6.143346 6.765250 22 C 9.284334 7.446922 7.594035 7.342820 7.879593 23 C 9.285521 7.636701 7.628367 7.536950 7.918390 24 C 8.402885 6.804516 6.607809 6.599983 6.859441 25 C 7.418416 5.607381 5.350827 5.237073 5.548794 26 C 3.205125 2.506571 1.523981 2.531171 3.006484 27 C 3.592957 3.568787 2.536968 3.623756 3.675409 28 C 4.221253 4.698803 3.806976 4.768884 4.683793 29 C 4.521302 5.054431 4.348114 5.121327 5.137414 30 C 4.214083 4.367919 3.843128 4.414490 4.679860 31 C 3.558425 3.090517 2.553828 3.112257 3.643512 32 H 3.132476 4.460902 5.181549 6.618766 7.568360 33 H 1.081515 2.856847 3.537790 4.810478 5.840047 34 H 4.349067 2.645336 1.931025 2.509583 3.071822 35 H 4.876846 2.762381 2.165312 1.092980 2.159899 36 H 8.138773 5.719118 5.868573 4.950109 5.679099 37 H 8.632734 6.514242 6.807166 6.304172 7.042531 38 H 10.123213 8.306603 8.554125 8.274252 8.860674 39 H 8.657860 7.269030 6.956996 7.080243 7.202118 40 H 6.865116 5.126956 4.638934 4.612761 4.771639 41 H 3.906444 3.820735 2.739676 3.875073 3.819049 42 H 5.344942 6.099451 5.431050 6.173115 6.106493 43 H 4.867161 5.044431 4.688196 5.085136 5.397053 44 H 2.736014 1.091208 2.188963 2.810531 4.234354 45 H 3.312019 1.091441 2.178587 2.765482 4.189008 46 H 6.001457 4.198232 2.769887 2.164881 1.091995 47 H 6.785705 4.710391 3.502150 2.169638 1.092015 48 H 5.788090 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236321 5.758793 10.319573 6.777485 27 C 4.886738 7.252576 6.585417 10.596396 7.417766 28 C 6.136788 8.537789 7.935465 11.943677 8.799122 29 C 6.574813 8.974336 8.560616 12.967924 9.573783 30 C 5.854496 8.179352 7.946961 12.750292 9.092483 31 C 4.506594 6.813987 6.585666 11.490533 7.752107 32 H 6.802850 8.040658 7.145090 9.018906 7.253736 33 H 5.688107 7.593645 7.199293 11.311535 8.078155 34 H 2.489309 4.244966 3.229121 7.127220 3.829822 35 H 2.120823 4.259110 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734896 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597581 2.150696 41 H 4.924932 7.180518 6.337264 9.863891 6.984232 42 H 7.639950 10.041079 9.638727 13.993007 10.647196 43 H 6.488300 8.720039 8.631037 13.624672 9.850633 44 H 3.342954 5.069694 4.941451 9.816858 6.063089 45 H 2.571672 3.923345 3.505834 8.053078 4.429518 46 H 2.756883 4.791188 4.174094 8.553872 5.068592 47 H 2.695080 4.494741 4.395845 9.426914 5.581220 48 H 3.437677 5.711750 5.399165 10.229292 6.520983 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086630 9.048507 7.955376 6.740420 27 C 8.739094 9.657154 9.422638 8.215977 7.123604 28 C 10.121003 11.043041 10.790862 9.565856 8.493959 29 C 10.854802 11.875916 11.752469 10.585766 9.433734 30 C 10.305452 11.423953 11.461801 10.391248 9.153574 31 C 8.942495 10.082146 10.175663 9.154067 7.887095 32 H 8.053751 8.509280 8.218773 7.431184 6.914262 33 H 9.089957 10.064595 10.129387 9.234883 8.168271 34 H 5.155053 6.041608 5.872901 4.756726 3.573812 35 H 6.798203 8.069747 8.394605 7.545757 6.169692 36 H 2.924853 4.245393 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326804 9.130198 8.762011 7.500275 6.509157 42 H 11.934101 12.945617 12.796051 11.609976 10.478170 43 H 11.013429 12.183985 12.307536 11.286112 10.016420 44 H 7.009668 8.170446 8.489841 7.732971 6.498114 45 H 5.364821 6.456157 6.741686 6.029244 4.846753 46 H 6.425389 7.411056 7.280345 6.125269 4.893874 47 H 6.780581 7.934240 8.075925 7.110748 5.798493 48 H 7.825675 8.926516 8.915921 7.805348 6.523522 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533401 5.463432 6.245000 7.015326 7.070311 33 H 3.044890 3.539240 3.907266 3.884218 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065981 36 H 7.287374 8.326564 9.605334 10.008501 9.167043 37 H 8.326575 9.166227 10.530195 11.147904 10.474836 38 H 10.060559 10.676094 12.062215 12.863696 12.365121 39 H 8.191990 8.270362 9.572111 10.686447 10.632212 40 H 5.930944 6.198323 7.549147 8.540860 8.353779 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990513 4.917606 4.969249 4.035041 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347465 3.694231 4.800337 5.516636 5.290004 47 H 4.007619 4.731012 5.656734 5.990202 5.435516 48 H 2.667859 3.178200 3.938754 4.281078 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376312 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966569 4.925397 0.000000 35 H 2.796663 7.125224 4.720286 3.515151 0.000000 36 H 7.805771 8.861826 8.518074 5.285653 5.201921 37 H 9.093313 8.518701 9.254999 5.684075 6.805458 38 H 11.009706 9.277808 10.904873 7.065646 8.938843 39 H 9.467695 7.466583 9.520825 5.037309 8.088517 40 H 7.143589 6.520175 7.581385 2.783073 5.628324 41 H 3.371842 5.124873 4.128259 3.185749 4.516331 42 H 3.388286 7.773721 4.646231 6.937074 6.028483 43 H 2.134549 7.863570 3.942383 6.556769 4.534118 44 H 2.799703 5.165081 2.694303 3.631151 2.580012 45 H 4.099136 4.604481 3.798623 2.526104 3.094587 46 H 4.288500 7.319820 6.177249 2.624042 3.062932 47 H 4.442076 8.545882 6.759357 3.893948 2.514804 48 H 3.111720 7.776593 5.647144 3.725482 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257291 8.866615 10.172120 7.449937 5.536354 42 H 11.070712 12.230989 13.937739 11.671652 9.565970 43 H 9.655841 11.097108 13.091936 11.581331 9.260929 44 H 5.955722 7.009128 8.973045 8.261389 6.070432 45 H 4.829072 5.474630 7.277599 6.601010 4.538315 46 H 5.804383 6.861019 8.438269 6.353404 4.009253 47 H 5.388512 6.968878 8.867528 7.527515 5.133030 48 H 6.710705 8.105459 9.918223 8.070858 5.680692 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966561 4.506731 0.000000 45 H 4.552396 7.169208 6.066716 1.778070 0.000000 46 H 3.522717 6.479645 6.126799 4.755430 4.377638 47 H 4.895992 6.910687 6.020165 4.915371 4.848563 48 H 3.518284 5.183628 4.622049 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921841749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000024 -0.000000 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 34. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1468. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3272 2986. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000038 -0.000002890 -0.000001167 2 9 -0.000001010 -0.000001317 -0.000000299 3 9 0.000001024 0.000002892 0.000000911 4 8 0.000000468 0.000000888 0.000000208 5 7 -0.000002121 0.000000648 0.000000906 6 7 -0.000001981 0.000001421 0.000001241 7 7 -0.000003025 0.000002288 0.000001939 8 7 0.000000636 -0.000000903 -0.000000641 9 7 0.000001266 0.000001258 0.000000141 10 6 -0.000002584 0.000002168 0.000001402 11 6 -0.000002247 0.000001251 0.000001092 12 6 -0.000001493 -0.000000266 0.000000332 13 6 -0.000000097 -0.000000087 0.000000071 14 6 0.000000483 -0.000001124 -0.000000618 15 6 0.000001801 -0.000000871 -0.000000914 16 6 0.000000501 -0.000001551 -0.000000692 17 6 0.000000040 -0.000002610 -0.000001111 18 6 0.000000445 -0.000001471 -0.000000861 19 6 0.000001243 0.000000701 0.000000089 20 6 0.000000622 -0.000000935 -0.000000507 21 6 0.000000143 -0.000001474 -0.000000523 22 6 0.000000210 -0.000000826 -0.000000422 23 6 0.000000953 0.000000221 -0.000000246 24 6 0.000001417 0.000000747 -0.000000199 25 6 0.000001330 0.000000173 -0.000000339 26 6 0.000000001 0.000000421 0.000000146 27 6 0.000000472 0.000001472 0.000000476 28 6 0.000000568 0.000001840 0.000000570 29 6 0.000000030 0.000001196 0.000000504 30 6 -0.000000428 0.000000100 0.000000168 31 6 -0.000000449 -0.000000272 -0.000000032 32 1 -0.000002847 0.000002926 0.000001994 33 1 -0.000002629 0.000000817 0.000001058 34 1 0.000000475 0.000000572 0.000000093 35 1 0.000000142 -0.000001762 -0.000000741 36 1 0.000000036 -0.000003293 -0.000001363 37 1 -0.000000265 -0.000002304 -0.000000861 38 1 0.000000028 -0.000001315 -0.000000524 39 1 0.000001875 0.000001582 0.000000125 40 1 0.000001546 0.000000585 -0.000000174 41 1 0.000000867 0.000002008 0.000000611 42 1 0.000000128 0.000001504 0.000000583 43 1 -0.000000814 -0.000000455 0.000000039 44 1 -0.000001840 -0.000000932 0.000000209 45 1 -0.000001478 -0.000000568 0.000000174 46 1 0.000002267 -0.000000205 -0.000000709 47 1 0.000002314 -0.000001619 -0.000001331 48 1 0.000001942 -0.000000628 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000052 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 58 72 117 DE= -1.41D-11 DEPred=-1.04D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00148 0.00198 0.00330 0.00499 0.00709 Eigenvalues --- 0.00768 0.00907 0.01142 0.01589 0.01641 Eigenvalues --- 0.01662 0.01818 0.01914 0.01980 0.02107 Eigenvalues --- 0.02127 0.02150 0.02158 0.02182 0.02199 Eigenvalues --- 0.02206 0.02210 0.02212 0.02234 0.02248 Eigenvalues --- 0.02266 0.02273 0.02289 0.02368 0.02432 Eigenvalues --- 0.02492 0.02780 0.03415 0.04434 0.04658 Eigenvalues --- 0.05067 0.05176 0.05499 0.05533 0.05615 Eigenvalues --- 0.05700 0.06031 0.06798 0.07170 0.07920 Eigenvalues --- 0.08371 0.08690 0.08847 0.09677 0.12796 Eigenvalues --- 0.14187 0.15208 0.15739 0.15886 0.15951 Eigenvalues --- 0.15970 0.15981 0.15991 0.16002 0.16008 Eigenvalues --- 0.16025 0.16054 0.16247 0.17623 0.18092 Eigenvalues --- 0.18854 0.19856 0.21360 0.21960 0.22138 Eigenvalues --- 0.22383 0.22883 0.23001 0.23522 0.23707 Eigenvalues --- 0.24144 0.24468 0.24680 0.24896 0.24998 Eigenvalues --- 0.25102 0.25141 0.25936 0.26308 0.28185 Eigenvalues --- 0.29396 0.30058 0.30447 0.30749 0.31899 Eigenvalues --- 0.33425 0.34122 0.34523 0.34549 0.34622 Eigenvalues --- 0.34678 0.34804 0.34958 0.35268 0.35417 Eigenvalues --- 0.35484 0.35507 0.35557 0.35579 0.35624 Eigenvalues --- 0.35757 0.35993 0.36158 0.37039 0.37677 Eigenvalues --- 0.38605 0.39489 0.40623 0.42290 0.42530 Eigenvalues --- 0.42579 0.43580 0.45386 0.45827 0.45865 Eigenvalues --- 0.46694 0.46899 0.47159 0.47563 0.48044 Eigenvalues --- 0.48409 0.49533 0.50194 0.51643 0.53141 Eigenvalues --- 0.53530 0.54209 0.54943 0.56022 0.60388 Eigenvalues --- 0.65367 0.67983 1.30272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.37173496D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48473590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 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R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 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0.00000 3.14122 D30 0.94811 -0.00000 0.00000 0.00001 0.00001 0.94813 D31 3.07512 0.00000 0.00000 0.00001 0.00001 3.07513 D32 -1.09245 0.00000 0.00000 0.00001 0.00001 -1.09244 D33 3.06873 0.00000 0.00000 0.00001 0.00001 3.06874 D34 -1.08745 0.00000 0.00000 0.00001 0.00001 -1.08745 D35 1.02816 0.00000 0.00000 0.00001 0.00001 1.02817 D36 -1.10931 0.00000 0.00000 0.00001 0.00001 -1.10930 D37 1.01769 0.00000 0.00000 0.00001 0.00001 1.01770 D38 3.13331 0.00000 0.00000 0.00001 0.00001 3.13332 D39 -1.00989 -0.00000 0.00000 0.00000 0.00000 -1.00989 D40 1.11317 0.00000 0.00000 0.00000 0.00000 1.11317 D41 -3.10524 0.00000 0.00000 0.00000 0.00000 -3.10524 D42 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12553 D43 -1.00247 0.00000 0.00000 0.00000 0.00000 -1.00247 D44 1.06230 0.00000 0.00000 0.00000 0.00000 1.06230 D45 1.05325 -0.00000 0.00000 0.00000 0.00000 1.05325 D46 -3.10687 -0.00000 0.00000 0.00000 0.00000 -3.10687 D47 -1.04210 -0.00000 0.00000 0.00000 0.00000 -1.04210 D48 -0.02084 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11653 0.00000 0.00000 -0.00000 -0.00000 -3.11653 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D92 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 -0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10940 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.099236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963035 7.947576 6.664986 2 9 0 -2.011428 10.803158 2.889716 3 9 0 2.350528 9.529331 -0.057319 4 8 0 1.107031 8.410683 4.442316 5 7 0 1.134132 11.170785 5.057462 6 7 0 2.182777 10.901532 5.860752 7 7 0 2.701553 12.555832 4.412598 8 7 0 -0.483076 7.355939 6.490681 9 7 0 3.712681 4.224855 12.039296 10 6 0 3.095453 11.756227 5.439119 11 6 0 1.462025 12.153144 4.199053 12 6 0 -0.086751 10.392967 5.137946 13 6 0 -0.044979 9.172820 4.182740 14 6 0 -1.330242 8.307982 4.366148 15 6 0 -1.303586 7.079396 3.446999 16 6 0 -1.463260 7.860872 5.798781 17 6 0 -2.194688 7.256014 8.035870 18 6 0 -0.876001 7.013158 7.769691 19 6 0 2.938066 4.698170 11.320447 20 6 0 0.107467 6.424417 8.696821 21 6 0 -0.142998 6.371963 10.074301 22 6 0 0.779594 5.803738 10.938392 23 6 0 1.975753 5.285675 10.427639 24 6 0 2.242389 5.340170 9.055300 25 6 0 1.310161 5.907484 8.199265 26 6 0 0.061132 9.664449 2.744144 27 6 0 1.175349 9.353113 1.965872 28 6 0 1.265920 9.842401 0.671861 29 6 0 0.286745 10.640925 0.103436 30 6 0 -0.829749 10.957563 0.870873 31 6 0 -0.920154 10.467486 2.162853 32 1 0 4.075917 11.809037 5.890667 33 1 0 0.774269 12.537296 3.458045 34 1 0 0.973668 7.975158 5.303820 35 1 0 -2.195487 8.928281 4.118788 36 1 0 -2.751198 7.051544 8.938437 37 1 0 -1.057087 6.792515 10.479362 38 1 0 0.584386 5.766264 12.004025 39 1 0 3.171371 4.937405 8.667832 40 1 0 1.505799 5.947181 7.134001 41 1 0 1.965642 8.736288 2.373689 42 1 0 0.400122 11.002526 -0.911410 43 1 0 -1.629007 11.578379 0.483644 44 1 0 -0.935049 11.038160 4.903742 45 1 0 -0.171259 10.052953 6.171625 46 1 0 -0.415673 6.478939 3.655600 47 1 0 -2.191467 6.465235 3.611228 48 1 0 -1.283117 7.386024 2.398825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828310 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660491 4.226026 4.800455 0.000000 5 N 5.455272 3.837814 5.507719 2.827950 0.000000 6 N 5.987657 5.140825 6.077387 3.061621 1.348120 7 N 7.641783 5.253877 5.409536 4.441356 2.188839 8 N 2.555507 5.214032 7.458502 2.799415 4.384350 9 N 9.343823 12.639395 13.278592 9.056747 10.180415 10 C 7.260431 5.786884 5.977023 4.017475 2.082112 11 C 6.583980 3.949899 5.078438 3.767123 1.345142 12 C 4.072445 2.987838 5.803186 2.416293 1.449838 13 C 4.022166 2.863011 4.882997 1.405475 2.479375 14 C 2.842633 2.978216 5.882756 2.440625 3.840142 15 C 3.723298 3.831189 5.624498 2.928149 5.027477 16 C 1.734116 4.173750 7.184889 2.957817 4.272179 17 C 1.716956 6.252897 9.556498 5.014802 5.939477 18 C 2.539531 6.282313 8.831970 4.117878 5.355622 19 C 8.188709 11.525867 12.374929 8.027710 9.185527 20 C 3.984514 7.575326 9.555458 4.800541 6.068524 21 C 4.696658 8.645507 10.901209 6.118677 7.058925 22 C 6.071680 9.877509 11.715525 7.007309 7.969707 23 C 6.755361 10.156796 11.317394 6.807676 8.011345 24 C 6.293537 9.271118 10.029985 5.656564 7.155908 25 C 4.977569 7.949333 9.075864 4.519063 6.132231 26 C 5.240825 2.369252 3.620467 2.355764 2.961725 27 C 6.417432 3.621003 2.346359 2.650587 3.586580 28 C 7.575749 4.072216 1.343909 4.036259 4.584262 29 C 7.801868 3.615422 2.349614 4.946992 5.053829 30 C 6.868965 2.344341 3.607707 4.795093 4.629234 31 C 5.549101 1.353472 4.062838 3.679113 3.618491 32 H 8.065811 6.860996 6.599437 4.739284 3.123412 33 H 6.731824 3.330216 4.887763 4.255403 2.134242 34 H 4.165473 4.768258 5.749174 0.974504 3.209123 35 H 2.834438 2.249369 6.202208 3.358453 4.122656 36 H 2.452820 7.156039 10.634409 6.078511 6.864831 37 H 4.417722 8.637057 11.407175 6.614213 7.305320 38 H 6.771089 10.732156 12.757584 8.027799 8.818493 39 H 7.120636 9.729085 9.893827 5.846379 7.485996 40 H 4.918540 7.346112 8.078394 3.670562 5.633488 41 H 6.582489 4.511688 2.585895 2.263283 3.717636 42 H 8.834327 4.505982 2.589182 5.989971 6.016187 43 H 7.291870 2.556638 4.508652 5.761189 5.359186 44 H 4.094682 2.295673 6.138705 3.359560 2.079117 45 H 3.531293 3.836659 6.740425 2.705844 2.048158 46 H 4.207416 4.672460 5.544594 2.582476 5.136197 47 H 3.481105 4.401202 6.593682 3.918618 5.940825 48 H 4.619264 3.528203 4.881576 3.307354 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480493 6.441986 0.000000 9 N 9.224588 11.339933 7.628576 0.000000 10 C 1.319566 1.359512 5.768378 10.033188 0.000000 11 C 2.201649 1.320677 5.661109 11.375087 2.088874 12 C 2.435538 3.602603 3.348210 10.005494 3.474997 13 C 3.281320 4.363604 2.969778 10.016378 4.256148 14 C 4.615371 5.856771 2.477442 10.048890 5.712131 15 C 5.708735 6.853093 3.164445 10.350792 6.722562 16 C 4.747951 6.427271 1.301709 8.885663 6.007080 17 C 6.097798 8.073992 2.308075 7.753215 7.414892 18 C 5.302795 7.402041 1.381215 6.860041 6.610652 19 C 8.298219 10.465046 6.488034 1.157928 9.188632 20 C 5.691640 7.916951 2.466481 5.385886 6.925957 21 C 6.609102 8.853620 3.731782 4.830894 7.807866 22 C 7.330679 9.584920 4.877068 3.508256 8.428364 23 C 7.241352 9.463757 5.082467 2.596092 8.246642 24 C 6.413848 8.592515 4.250735 3.508549 7.414194 25 C 5.583066 7.776590 2.869317 4.832098 6.709208 26 C 3.967996 4.256249 4.434177 11.372020 4.565691 27 C 4.310754 4.309661 5.216605 11.584944 4.639526 28 C 5.374660 4.839097 6.565070 12.913637 5.453134 29 C 6.067087 5.297834 7.223618 13.977401 6.132068 30 C 5.829008 5.250559 6.683870 13.809297 6.075685 31 C 4.846755 4.747558 5.348165 12.568919 5.340400 32 H 2.099629 2.152039 6.401134 9.770229 1.080738 33 H 3.229956 2.150799 6.133862 12.303203 3.150019 34 H 3.214931 4.976187 1.978427 8.181295 4.337829 35 H 5.108557 6.101348 3.321218 10.943633 6.142850 36 H 6.974143 8.972898 3.350902 7.706311 8.280254 37 H 6.979420 9.173267 4.068969 5.637106 8.202810 38 H 8.164903 10.402423 5.836394 3.487609 9.234885 39 H 6.665421 8.738889 4.893288 3.488196 7.544977 40 H 5.159948 7.246388 2.520730 5.647889 6.256568 41 H 4.110357 4.391769 4.985099 10.808752 4.448973 42 H 7.003587 6.004532 8.298710 14.987683 6.939892 43 H 6.625791 5.928393 7.431464 14.701736 6.849007 44 H 3.264257 3.971074 4.035023 10.905899 4.128826 45 H 2.521550 4.196621 2.733663 9.136809 3.756211 46 H 5.583365 6.871592 2.968393 9.613041 6.584733 47 H 6.623828 7.853612 3.464564 10.531409 7.699825 48 H 6.029606 6.830797 4.169443 11.308831 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339709 1.550136 0.000000 14 C 4.754992 2.547373 1.559963 0.000000 15 C 5.827273 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956854 2.518792 1.506664 2.483360 17 C 7.216273 4.762546 4.810614 3.914174 4.677926 18 C 6.680964 4.355699 4.268601 3.669742 4.344293 19 C 10.414873 8.933284 8.936885 8.922526 9.254893 20 C 7.408310 5.334108 5.287144 4.936553 5.475464 21 C 8.397421 6.367044 6.524178 6.143348 6.765247 22 C 9.284360 7.446929 7.594041 7.342822 7.879588 23 C 9.285544 7.636702 7.628369 7.536950 7.918386 24 C 8.402900 6.804508 6.607806 6.599981 6.859438 25 C 7.418425 5.607371 5.350822 5.237071 5.548791 26 C 3.205131 2.506571 1.523981 2.531171 3.006487 27 C 3.592973 3.568787 2.536969 3.623756 3.675411 28 C 4.221264 4.698803 3.806976 4.768884 4.683796 29 C 4.521302 5.054431 4.348114 5.121327 5.137417 30 C 4.214074 4.367920 3.843128 4.414490 4.679864 31 C 3.558417 3.090517 2.553828 3.112257 3.643516 32 H 3.132475 4.460902 5.181548 6.618769 7.568360 33 H 1.081515 2.856846 3.537803 4.810480 5.840058 34 H 4.349088 2.645336 1.931025 2.509582 3.071817 35 H 4.876841 2.762382 2.165311 1.092980 2.159899 36 H 8.138755 5.719102 5.868568 4.950109 5.679106 37 H 8.632760 6.514257 6.807177 6.304176 7.042528 38 H 10.123244 8.306615 8.554135 8.274255 8.860669 39 H 8.657871 7.269018 6.956989 7.080240 7.202115 40 H 6.865116 5.126936 4.638923 4.612756 4.771639 41 H 3.906467 3.820736 2.739676 3.875074 3.819050 42 H 5.344941 6.099452 5.431050 6.173115 6.106496 43 H 4.867145 5.044431 4.688195 5.085135 5.397057 44 H 2.736008 1.091208 2.188963 2.810526 4.234351 45 H 3.312017 1.091441 2.178587 2.765486 4.189009 46 H 6.001474 4.198232 2.769889 2.164881 1.091994 47 H 6.785709 4.710391 3.502150 2.169638 1.092015 48 H 5.788096 4.239786 2.812113 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715933 3.024265 2.501930 3.721212 1.401048 22 C 5.973089 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539918 4.939367 3.765108 2.454999 2.421154 25 C 4.155709 3.758883 2.487239 3.722135 1.400448 26 C 3.861019 6.236317 5.758792 10.319576 6.777487 27 C 4.886739 7.252575 6.585418 10.596402 7.417769 28 C 6.136789 8.537788 7.935466 11.943683 8.799125 29 C 6.574812 8.974332 8.560616 12.967929 9.573785 30 C 5.854494 8.179346 7.946959 12.750295 9.092483 31 C 4.506592 6.813980 6.585664 11.490536 7.752107 32 H 6.802862 8.040672 7.145116 9.018960 7.253774 33 H 5.688103 7.593624 7.199291 11.311556 8.078162 34 H 2.489310 4.244967 3.229124 7.127223 3.829825 35 H 2.120823 4.259109 4.328721 9.803627 5.703623 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818113 2.734889 2.724664 4.588568 2.160818 38 H 6.861873 5.068418 4.649415 2.673559 3.405615 39 H 6.185299 5.879618 4.636446 2.673580 3.405811 40 H 3.776286 4.027408 2.685774 4.597581 2.150696 41 H 4.924934 7.180519 6.337267 9.863898 6.984237 42 H 7.639950 10.041076 9.638727 13.993012 10.647198 43 H 6.488298 8.720032 8.631034 13.624674 9.850632 44 H 3.342941 5.069669 4.941436 9.816853 6.063078 45 H 2.571672 3.923333 3.505829 8.053073 4.429513 46 H 2.756882 4.791190 4.174091 8.553864 5.068585 47 H 2.695083 4.494752 4.395848 9.426913 5.581220 48 H 3.437678 5.711755 5.399164 10.229286 6.520979 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038242 9.086637 9.048510 7.955374 6.740416 27 C 8.739102 9.657162 9.422643 8.215977 7.123603 28 C 10.121011 11.043050 10.790867 9.565857 8.493959 29 C 10.854809 11.875923 11.752473 10.585765 9.433732 30 C 10.305457 11.423958 11.461803 10.391246 9.153570 31 C 8.942500 10.082151 10.175664 9.154064 7.887091 32 H 8.053807 8.509341 8.218823 7.431216 6.914287 33 H 9.089970 10.064612 10.129404 9.234894 8.168278 34 H 5.155062 6.041616 5.872905 4.756724 3.573808 35 H 6.798206 8.069750 8.394606 7.545756 6.169690 36 H 2.924847 4.245390 5.261187 5.279997 4.283678 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326814 9.130208 8.762018 7.500276 6.509157 42 H 11.934108 12.945624 12.796055 11.609976 10.478169 43 H 11.013433 12.183989 12.307537 11.286109 10.016416 44 H 7.009666 8.170445 8.489835 7.732958 6.498098 45 H 5.364827 6.456161 6.741681 6.029230 4.846736 46 H 6.425381 7.411047 7.280337 6.125263 4.893869 47 H 6.780578 7.934236 8.075923 7.110750 5.798497 48 H 7.825671 8.926511 8.915916 7.805343 6.523517 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533387 5.463413 6.244972 7.015295 7.070283 33 H 3.044909 3.539275 3.907301 3.884238 3.429561 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742977 4.022196 4.969734 5.021720 4.065978 36 H 7.287369 8.326563 9.605331 10.008496 9.167035 37 H 8.326586 9.166239 10.530206 11.147914 10.474845 38 H 10.060569 10.676106 12.062227 12.863706 12.365130 39 H 8.191985 8.270359 9.572109 10.686444 10.632207 40 H 5.930935 6.198316 7.549141 8.540853 8.353771 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746511 3.990519 4.917613 4.969257 4.035048 45 H 3.457249 4.471184 5.688340 6.113787 5.417554 46 H 3.347472 3.694239 4.800346 5.516646 5.290013 47 H 4.007619 4.731013 5.656735 5.990203 5.435516 48 H 2.667859 3.178197 3.938754 4.281081 3.911019 31 32 33 34 35 31 C 0.000000 32 H 6.376291 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966585 4.925419 0.000000 35 H 2.796661 7.125224 4.720278 3.515151 0.000000 36 H 7.805762 8.861837 8.518045 5.285653 5.201920 37 H 9.093322 8.518765 9.255014 5.684087 6.805465 38 H 11.009714 9.277879 10.904894 7.065656 8.938848 39 H 9.467689 7.466604 9.520836 5.037303 8.088514 40 H 7.143579 6.520180 7.581386 2.783059 5.628320 41 H 3.371842 5.124859 4.128300 3.185750 4.516329 42 H 3.388286 7.773686 4.646250 6.937074 6.028480 43 H 2.134549 7.863541 3.942375 6.556769 4.534115 44 H 2.799708 5.165081 2.694294 3.631149 2.580009 45 H 4.099138 4.604485 3.798618 2.526099 3.094596 46 H 4.288508 7.319826 6.177271 2.624037 3.062932 47 H 4.442077 8.545886 6.759363 3.893946 2.514802 48 H 3.111725 7.776584 5.647157 3.725473 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304682 0.000000 38 H 4.709129 2.464188 0.000000 39 H 6.294413 4.960135 4.302288 0.000000 40 H 4.753697 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866628 10.172133 7.449935 5.536348 42 H 11.070707 12.230999 13.937749 11.671649 9.565964 43 H 9.655831 11.097116 13.091943 11.581326 9.260921 44 H 5.955692 7.009133 8.973048 8.261372 6.070409 45 H 4.829057 5.474646 7.277609 6.600989 4.538288 46 H 5.804388 6.861011 8.438259 6.353399 4.009251 47 H 5.388526 6.968873 8.867522 7.527518 5.133038 48 H 6.710713 8.105456 9.918218 8.070852 5.680688 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484840 5.966568 4.506737 0.000000 45 H 4.552392 7.169208 6.066719 1.778070 0.000000 46 H 3.522724 6.479656 6.126808 4.755428 4.377636 47 H 4.895993 6.910687 6.020166 4.915366 4.848566 48 H 3.518278 5.183631 4.622056 4.442280 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722491 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920707120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000024 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2967 933. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1617 1398. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000050 -0.000002969 -0.000001233 2 9 -0.000001030 -0.000001289 -0.000000316 3 9 0.000001016 0.000002885 0.000000919 4 8 0.000000396 0.000000877 0.000000211 5 7 -0.000002000 0.000000559 0.000001054 6 7 -0.000002339 0.000001681 0.000001074 7 7 -0.000002652 0.000002353 0.000001687 8 7 0.000000699 -0.000000815 -0.000000407 9 7 0.000001383 0.000001210 0.000000238 10 6 -0.000002548 0.000002069 0.000001643 11 6 -0.000002638 0.000000936 0.000001224 12 6 -0.000001292 0.000000002 0.000000332 13 6 -0.000000007 -0.000000120 0.000000048 14 6 0.000000458 -0.000001076 -0.000000645 15 6 0.000001772 -0.000000899 -0.000000911 16 6 0.000000468 -0.000001533 -0.000000792 17 6 0.000000248 -0.000002688 -0.000001176 18 6 0.000000464 -0.000001526 -0.000000727 19 6 0.000000982 0.000000834 -0.000000152 20 6 0.000000564 -0.000000908 -0.000000613 21 6 0.000000205 -0.000001414 -0.000000652 22 6 0.000000305 -0.000000850 -0.000000396 23 6 0.000001031 0.000000175 -0.000000162 24 6 0.000001405 0.000000715 -0.000000163 25 6 0.000001187 0.000000158 -0.000000254 26 6 0.000000062 0.000000421 0.000000141 27 6 0.000000382 0.000001497 0.000000554 28 6 0.000000603 0.000001829 0.000000552 29 6 0.000000032 0.000001191 0.000000512 30 6 -0.000000478 0.000000119 0.000000156 31 6 -0.000000384 -0.000000327 -0.000000003 32 1 -0.000002804 0.000002954 0.000002000 33 1 -0.000002615 0.000000828 0.000000992 34 1 0.000000498 0.000000572 0.000000069 35 1 0.000000129 -0.000001774 -0.000000731 36 1 0.000000005 -0.000003305 -0.000001377 37 1 -0.000000256 -0.000002279 -0.000000836 38 1 0.000000037 -0.000001275 -0.000000543 39 1 0.000001850 0.000001560 0.000000120 40 1 0.000001550 0.000000548 -0.000000178 41 1 0.000000858 0.000002015 0.000000595 42 1 0.000000123 0.000001507 0.000000567 43 1 -0.000000816 -0.000000450 0.000000030 44 1 -0.000001829 -0.000000978 0.000000216 45 1 -0.000001519 -0.000000578 0.000000135 46 1 0.000002293 -0.000000207 -0.000000703 47 1 0.000002319 -0.000001620 -0.000001315 48 1 0.000001931 -0.000000617 -0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000056 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 58 72 118 DE= 2.50D-11 DEPred=-1.10D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 7.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00187 0.00226 0.00337 0.00484 0.00710 Eigenvalues --- 0.00733 0.00886 0.01146 0.01585 0.01649 Eigenvalues --- 0.01666 0.01816 0.01911 0.01980 0.02107 Eigenvalues --- 0.02124 0.02149 0.02157 0.02182 0.02199 Eigenvalues --- 0.02206 0.02210 0.02211 0.02234 0.02248 Eigenvalues --- 0.02266 0.02273 0.02290 0.02360 0.02444 Eigenvalues --- 0.02494 0.02783 0.03415 0.04446 0.04645 Eigenvalues --- 0.05044 0.05177 0.05505 0.05533 0.05609 Eigenvalues --- 0.05696 0.06036 0.06799 0.07140 0.08038 Eigenvalues --- 0.08368 0.08834 0.08955 0.09869 0.12890 Eigenvalues --- 0.14145 0.15252 0.15736 0.15886 0.15952 Eigenvalues --- 0.15970 0.15983 0.15991 0.16002 0.16008 Eigenvalues --- 0.16026 0.16054 0.16259 0.17635 0.18133 Eigenvalues --- 0.18924 0.19904 0.21333 0.21968 0.22096 Eigenvalues --- 0.22528 0.22904 0.23015 0.23515 0.23732 Eigenvalues --- 0.24210 0.24450 0.24673 0.24898 0.25018 Eigenvalues --- 0.25100 0.25157 0.25932 0.26305 0.28281 Eigenvalues --- 0.29399 0.30079 0.30440 0.30758 0.31973 Eigenvalues --- 0.33454 0.34135 0.34539 0.34550 0.34624 Eigenvalues --- 0.34682 0.34807 0.34986 0.35266 0.35427 Eigenvalues --- 0.35484 0.35508 0.35560 0.35589 0.35625 Eigenvalues --- 0.35766 0.35991 0.36156 0.37098 0.37721 Eigenvalues --- 0.38847 0.39516 0.40648 0.42351 0.42531 Eigenvalues --- 0.42588 0.43582 0.45406 0.45825 0.45886 Eigenvalues --- 0.46741 0.46995 0.47172 0.47559 0.48056 Eigenvalues --- 0.48350 0.49505 0.50130 0.51777 0.53502 Eigenvalues --- 0.53888 0.54862 0.55110 0.56092 0.60386 Eigenvalues --- 0.65340 0.67961 1.30297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.74381015D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86568841D-03 Skip linear search -- no minimum in search direction. 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 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23712 0.00000 0.00000 -0.00000 -0.00000 1.23711 D6 -0.88268 -0.00000 0.00000 -0.00000 -0.00000 -0.88268 D7 -2.98087 -0.00000 0.00000 -0.00000 -0.00000 -2.98088 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 -0.00000 0.00000 -0.00001 -0.00001 3.08473 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 0.00001 0.00001 -3.07922 D13 0.07109 0.00000 0.00000 0.00001 0.00001 0.07110 D14 -1.57194 -0.00000 0.00000 -0.00003 -0.00003 -1.57196 D15 2.57307 -0.00000 0.00000 -0.00003 -0.00003 2.57304 D16 0.52043 -0.00000 0.00000 -0.00003 -0.00003 0.52040 D17 1.49296 -0.00000 0.00000 -0.00004 -0.00004 1.49292 D18 -0.64523 -0.00000 0.00000 -0.00004 -0.00004 -0.64527 D19 -2.69786 -0.00000 0.00000 -0.00004 -0.00004 -2.69790 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12765 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14122 -0.00000 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0.00000 0.00000 0.00792 D84 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 -0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11653 -0.00000 0.00000 0.00000 0.00000 -3.11653 D88 0.01585 -0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 -0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.429509D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947536 6.664976 2 9 0 -2.011440 10.803159 2.889705 3 9 0 2.350526 9.529330 -0.057315 4 8 0 1.107023 8.410695 4.442319 5 7 0 1.134132 11.170780 5.057475 6 7 0 2.182748 10.901534 5.860805 7 7 0 2.701599 12.555779 4.412615 8 7 0 -0.483075 7.355955 6.490683 9 7 0 3.712700 4.224882 12.039289 10 6 0 3.095454 11.756198 5.439173 11 6 0 1.462071 12.153105 4.199045 12 6 0 -0.086762 10.392981 5.137942 13 6 0 -0.044989 9.172830 4.182741 14 6 0 -1.330251 8.307991 4.366149 15 6 0 -1.303598 7.079408 3.446995 16 6 0 -1.463265 7.860874 5.798780 17 6 0 -2.194696 7.255978 8.035859 18 6 0 -0.876002 7.013153 7.769686 19 6 0 2.938082 4.698192 11.320441 20 6 0 0.107472 6.424421 8.696817 21 6 0 -0.142988 6.371976 10.074299 22 6 0 0.779607 5.803757 10.938389 23 6 0 1.975765 5.285692 10.427634 24 6 0 2.242396 5.340179 9.055293 25 6 0 1.310165 5.907488 8.199259 26 6 0 0.061124 9.664455 2.744142 27 6 0 1.175342 9.353117 1.965874 28 6 0 1.265915 9.842401 0.671862 29 6 0 0.286740 10.640922 0.103431 30 6 0 -0.829756 10.957561 0.870865 31 6 0 -0.920163 10.467487 2.162846 32 1 0 4.075905 11.809004 5.890750 33 1 0 0.774345 12.537246 3.458002 34 1 0 0.973660 7.975176 5.303826 35 1 0 -2.195497 8.928290 4.118795 36 1 0 -2.751208 7.051485 8.938419 37 1 0 -1.057076 6.792530 10.479360 38 1 0 0.584404 5.766289 12.004023 39 1 0 3.171377 4.937414 8.667824 40 1 0 1.505798 5.947179 7.133994 41 1 0 1.965636 8.736295 2.373694 42 1 0 0.400119 11.002520 -0.911415 43 1 0 -1.629015 11.578374 0.483632 44 1 0 -0.935050 11.038181 4.903725 45 1 0 -0.171289 10.052971 6.171621 46 1 0 -0.415679 6.478956 3.655585 47 1 0 -2.191473 6.465241 3.611232 48 1 0 -1.283142 7.386040 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828335 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226027 4.800453 0.000000 5 N 5.455296 3.837838 5.507726 2.827936 0.000000 6 N 5.987656 5.140849 6.077437 3.061628 1.348120 7 N 7.641811 5.253920 5.409521 4.441315 2.188839 8 N 2.555507 5.214035 7.458494 2.799407 4.384329 9 N 9.343822 12.639398 13.278573 9.056740 10.180385 10 C 7.260437 5.786919 5.977059 4.017457 2.082112 11 C 6.584020 3.949937 5.078400 3.767078 1.345142 12 C 4.072475 2.987842 5.803186 2.416293 1.449838 13 C 4.022178 2.863013 4.882996 1.405475 2.479373 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723281 3.831179 5.624494 2.928154 5.027475 16 C 1.734116 4.173758 7.184886 2.957815 4.272176 17 C 1.716956 6.252917 9.556497 5.014803 5.939490 18 C 2.539531 6.282323 8.831964 4.117874 5.355614 19 C 8.188708 11.525871 12.374912 8.027703 9.185498 20 C 3.984514 7.575334 9.555448 4.800536 6.068506 21 C 4.696659 8.645512 10.901197 6.118668 7.058901 22 C 6.071681 9.877514 11.715510 7.007300 7.969678 23 C 6.755360 10.156801 11.317379 6.807669 8.011318 24 C 6.293535 9.271124 10.029971 5.656560 7.155886 25 C 4.977567 7.949341 9.075853 4.519061 6.132214 26 C 5.240837 2.369252 3.620467 2.355763 2.961734 27 C 6.417437 3.621003 2.346359 2.650586 3.586585 28 C 7.575756 4.072216 1.343909 4.036258 4.584273 29 C 7.801880 3.615422 2.349614 4.946991 5.053847 30 C 6.868982 2.344340 3.607707 4.795093 4.629257 31 C 5.549119 1.353472 4.062838 3.679113 3.618511 32 H 8.065806 6.861032 6.599494 4.739274 3.123412 33 H 6.731882 3.330258 4.887674 4.255347 2.134242 34 H 4.165474 4.768259 5.749173 0.974504 3.209101 35 H 2.834441 2.249372 6.202215 3.358453 4.122659 36 H 2.452820 7.156065 10.634409 6.078513 6.864852 37 H 4.417725 8.637061 11.407163 6.614201 7.305294 38 H 6.771091 10.732160 12.757568 8.027788 8.818462 39 H 7.120633 9.729091 9.893813 5.846378 7.485977 40 H 4.918536 7.346121 8.078384 3.670565 5.633478 41 H 6.582490 4.511687 2.585895 2.263281 3.717633 42 H 8.834338 4.505982 2.589182 5.989970 6.016206 43 H 7.291890 2.556638 4.508652 5.761188 5.359212 44 H 4.094737 2.295676 6.138694 3.359559 2.079120 45 H 3.531314 3.836654 6.740430 2.705852 2.048157 46 H 4.207404 4.672446 5.544574 2.582477 5.136187 47 H 3.481075 4.401198 6.593681 3.918619 5.940822 48 H 4.619246 3.528185 4.881582 3.307368 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480456 6.441947 0.000000 9 N 9.224538 11.339855 7.628576 0.000000 10 C 1.319566 1.359512 5.768334 10.033107 0.000000 11 C 2.201648 1.320678 5.661082 11.375038 2.088874 12 C 2.435536 3.602604 3.348208 10.005495 3.474997 13 C 3.281330 4.363591 2.969773 10.016375 4.256147 14 C 4.615369 5.856764 2.477443 10.048891 5.712126 15 C 5.708742 6.853077 3.164455 10.350801 6.722559 16 C 4.747933 6.427261 1.301709 8.885663 6.007061 17 C 6.097783 8.074001 2.308075 7.753214 7.414879 18 C 5.302762 7.402017 1.381215 6.860040 6.610615 19 C 8.298169 10.464973 6.488033 1.157928 9.188554 20 C 5.691597 7.916908 2.466481 5.385886 6.925902 21 C 6.609045 8.853573 3.731779 4.830894 7.807800 22 C 7.330620 9.584861 4.877066 3.508256 8.428290 23 C 7.241302 9.463691 5.082466 2.596092 8.246568 24 C 6.413812 8.592451 4.250737 3.508548 7.414130 25 C 5.583034 7.776537 2.869320 4.832098 6.709153 26 C 3.968027 4.256250 4.434173 11.372014 4.565713 27 C 4.310794 4.309646 5.216599 11.584933 4.639551 28 C 5.374707 4.839095 6.565064 12.913624 5.453172 29 C 6.067134 5.297857 7.223615 13.977391 6.132116 30 C 5.829049 5.250596 6.683869 13.809292 6.075733 31 C 4.846788 4.747587 5.348164 12.568917 5.340437 32 H 2.099629 2.152039 6.401083 9.770125 1.080738 33 H 3.229956 2.150799 6.133844 12.303163 3.150019 34 H 3.214917 4.976139 1.978419 8.181290 4.337794 35 H 5.108554 6.101357 3.321217 10.943631 6.142851 36 H 6.974132 8.972918 3.350902 7.706309 8.280248 37 H 6.979357 9.173226 4.068965 5.637106 8.202743 38 H 8.164838 10.402363 5.836391 3.487609 9.234806 39 H 6.665394 8.738820 4.893292 3.488195 7.544917 40 H 5.159932 7.246339 2.520736 5.647888 6.256526 41 H 4.110394 4.391730 4.985090 10.808737 4.448984 42 H 7.003637 6.004559 8.298707 14.987672 6.939945 43 H 6.625831 5.928444 7.431465 14.701733 6.849059 44 H 3.264252 3.971084 4.035035 10.905911 4.128827 45 H 2.521539 4.196622 2.733661 9.136822 3.756205 46 H 5.583369 6.871557 2.968408 9.613056 6.584718 47 H 6.623827 7.853600 3.464569 10.531411 7.699818 48 H 6.029628 6.830792 4.169453 11.308844 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339691 1.550136 0.000000 14 C 4.754986 2.547374 1.559963 0.000000 15 C 5.827255 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956862 2.518793 1.506664 2.483359 17 C 7.216297 4.762572 4.810622 3.914175 4.677916 18 C 6.680956 4.355710 4.268603 3.669743 4.344294 19 C 10.414827 8.933286 8.936882 8.922527 9.254901 20 C 7.408287 5.334115 5.287143 4.936554 5.475469 21 C 8.397397 6.367044 6.524174 6.143347 6.765251 22 C 9.284327 7.446929 7.594037 7.342821 7.879594 23 C 9.285503 7.636704 7.628367 7.536951 7.918393 24 C 8.402858 6.804515 6.607807 6.599984 6.859446 25 C 7.418391 5.607380 5.350824 5.237074 5.548798 26 C 3.205117 2.506571 1.523982 2.531171 3.006482 27 C 3.592937 3.568787 2.536968 3.623756 3.675407 28 C 4.221238 4.698803 3.806976 4.768885 4.683791 29 C 4.521299 5.054432 4.348115 5.121328 5.137410 30 C 4.214092 4.367921 3.843129 4.414491 4.679855 31 C 3.558433 3.090519 2.553829 3.112257 3.643507 32 H 3.132475 4.460901 5.181551 6.618763 7.568360 33 H 1.081515 2.856848 3.537775 4.810474 5.840032 34 H 4.349044 2.645335 1.931024 2.509584 3.071828 35 H 4.876851 2.762380 2.165312 1.092980 2.159899 36 H 8.138791 5.719134 5.868578 4.950109 5.679093 37 H 8.632742 6.514254 6.807171 6.304173 7.042530 38 H 10.123212 8.306612 8.554129 8.274253 8.860675 39 H 8.657824 7.269027 6.956992 7.080244 7.202125 40 H 6.865082 5.126950 4.638929 4.612762 4.771646 41 H 3.906414 3.820735 2.739676 3.875073 3.819050 42 H 5.344940 6.099452 5.431051 6.173116 6.106489 43 H 4.867177 5.044433 4.688196 5.085136 5.397047 44 H 2.736023 1.091207 2.188964 2.810536 4.234356 45 H 3.312022 1.091441 2.178588 2.765479 4.189008 46 H 6.001438 4.198232 2.769884 2.164881 1.091995 47 H 6.785699 4.710392 3.502150 2.169638 1.092015 48 H 5.788083 4.239787 2.812118 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758793 10.319571 6.777485 27 C 4.886738 7.252576 6.585415 10.596391 7.417763 28 C 6.136788 8.537791 7.935463 11.943671 8.799119 29 C 6.574814 8.974340 8.560616 12.967920 9.573782 30 C 5.854498 8.179359 7.946963 12.750291 9.092484 31 C 4.506597 6.813994 6.585669 11.490534 7.752109 32 H 6.802837 8.040645 7.145066 9.018860 7.253703 33 H 5.688111 7.593667 7.199297 11.311520 8.078152 34 H 2.489307 4.244965 3.229119 7.127217 3.829819 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818110 2.734897 2.724664 4.588569 2.160819 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597580 2.150696 41 H 4.924930 7.180516 6.337260 9.863884 6.984227 42 H 7.639952 10.041083 9.638727 13.993002 10.647195 43 H 6.488304 8.720048 8.631041 13.624673 9.850636 44 H 3.342965 5.069717 4.941465 9.816866 6.063100 45 H 2.571673 3.923356 3.505841 8.053086 4.429525 46 H 2.756885 4.791186 4.174098 8.553879 5.068597 47 H 2.695078 4.494731 4.395841 9.426914 5.581218 48 H 3.437677 5.711745 5.399166 10.229298 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038238 9.086632 9.048506 7.955371 6.740416 27 C 8.739093 9.657152 9.422633 8.215969 7.123597 28 C 10.121002 11.043040 10.790856 9.565848 8.493952 29 C 10.854803 11.875916 11.752466 10.585759 9.433728 30 C 10.305456 11.423956 11.461800 10.391244 9.153570 31 C 8.942500 10.082150 10.175663 9.154065 7.887093 32 H 8.053720 8.509243 8.218729 7.431136 6.914219 33 H 9.089963 10.064596 10.129374 9.234859 8.168251 34 H 5.155052 6.041607 5.872899 4.756722 3.573807 35 H 6.798202 8.069747 8.394605 7.545757 6.169692 36 H 2.924853 4.245393 5.261184 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326801 9.130194 8.762004 7.500265 6.509147 42 H 11.934103 12.945617 12.796047 11.609969 10.478164 43 H 11.013435 12.183990 12.307537 11.286110 10.016418 44 H 7.009683 8.170460 8.489849 7.732975 6.498119 45 H 5.364831 6.456167 6.741694 6.029249 4.846757 46 H 6.425394 7.411061 7.280352 6.125278 4.893882 47 H 6.780577 7.934237 8.075924 7.110750 5.798496 48 H 7.825677 8.926520 8.915927 7.805355 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533417 5.463451 6.245027 7.015358 7.070340 33 H 3.044867 3.539198 3.907225 3.884192 3.429551 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742981 4.022201 4.969741 5.021728 4.065985 36 H 7.287379 8.326566 9.605336 10.008507 9.167052 37 H 8.326579 9.166229 10.530197 11.147909 10.474843 38 H 10.060562 10.676094 12.062215 12.863698 12.365127 39 H 8.191984 8.270352 9.572100 10.686438 10.632206 40 H 5.930937 6.198313 7.549136 8.540851 8.353773 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990509 4.917602 4.969246 4.035040 45 H 3.457249 4.471188 5.688344 6.113788 5.417552 46 H 3.347457 3.694222 4.800326 5.516625 5.289993 47 H 4.007619 4.731012 5.656735 5.990202 5.435515 48 H 2.667859 3.178204 3.938756 4.281075 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376333 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966552 4.925371 0.000000 35 H 2.796667 7.125224 4.720294 3.515151 0.000000 36 H 7.805780 8.861814 8.518103 5.285652 5.201922 37 H 9.093320 8.518677 9.255017 5.684074 6.805458 38 H 11.009712 9.277774 10.904881 7.065645 8.938843 39 H 9.467690 7.466530 9.520791 5.037305 8.088516 40 H 7.143584 6.520130 7.581354 2.783066 5.628324 41 H 3.371841 5.124886 4.128211 3.185748 4.516333 42 H 3.388286 7.773756 4.646207 6.937074 6.028488 43 H 2.134549 7.863601 3.942392 6.556770 4.534122 44 H 2.799702 5.165081 2.694317 3.631151 2.580016 45 H 4.099136 4.604476 3.798629 2.526106 3.094579 46 H 4.288491 7.319815 6.177222 2.624049 3.062932 47 H 4.442075 8.545878 6.759350 3.893950 2.514806 48 H 3.111713 7.776603 5.647127 3.725491 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294405 4.960135 4.302289 0.000000 40 H 4.753688 4.298188 4.959725 2.479196 0.000000 41 H 8.257289 8.866614 10.172117 7.449925 5.536341 42 H 11.070717 12.230994 13.937741 11.671641 9.565961 43 H 9.655852 11.097117 13.091943 11.581326 9.260924 44 H 5.955748 7.009148 8.973061 8.261389 6.070432 45 H 4.829086 5.474642 7.277611 6.601013 4.538315 46 H 5.804380 6.861022 8.438274 6.353414 4.009263 47 H 5.388498 6.968871 8.867523 7.527519 5.133036 48 H 6.710699 8.105459 9.918226 8.070867 5.680700 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966557 4.506730 0.000000 45 H 4.552398 7.169209 6.066716 1.778069 0.000000 46 H 3.522710 6.479633 6.126788 4.755432 4.377641 47 H 4.895992 6.910687 6.020164 4.915376 4.848561 48 H 3.518292 5.183625 4.622039 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922045399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000028 -0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000265 -0.000002904 -0.000001228 2 9 -0.000000933 -0.000001347 -0.000000196 3 9 0.000000986 0.000002906 0.000000928 4 8 0.000000446 0.000000909 0.000000176 5 7 -0.000002037 0.000000928 0.000000590 6 7 -0.000001569 0.000000946 0.000001230 7 7 -0.000003414 0.000001942 0.000001825 8 7 0.000000521 -0.000001065 -0.000000692 9 7 0.000001224 0.000001257 0.000000119 10 6 -0.000002672 0.000002430 0.000001661 11 6 -0.000002358 0.000001736 0.000001159 12 6 -0.000001557 -0.000000549 0.000000152 13 6 -0.000000134 0.000000003 0.000000019 14 6 0.000000605 -0.000001169 -0.000000540 15 6 0.000001924 -0.000000857 -0.000000858 16 6 0.000000235 -0.000001482 -0.000000796 17 6 0.000000139 -0.000002531 -0.000001136 18 6 0.000000375 -0.000001524 -0.000000625 19 6 0.000001079 0.000000850 -0.000000068 20 6 0.000000680 -0.000000910 -0.000000532 21 6 0.000000230 -0.000001513 -0.000000638 22 6 0.000000610 -0.000001001 -0.000000613 23 6 0.000000955 0.000000190 -0.000000163 24 6 0.000001336 0.000000727 0.000000197 25 6 0.000001240 0.000000190 -0.000000230 26 6 -0.000000119 0.000000342 0.000000247 27 6 0.000000661 0.000001446 0.000000329 28 6 0.000000517 0.000001865 0.000000614 29 6 0.000000111 0.000001147 0.000000470 30 6 -0.000000368 0.000000089 0.000000120 31 6 -0.000000650 -0.000000145 0.000000046 32 1 -0.000002804 0.000002879 0.000001993 33 1 -0.000002574 0.000000799 0.000001210 34 1 0.000000502 0.000000487 0.000000152 35 1 0.000000124 -0.000001697 -0.000000777 36 1 0.000000067 -0.000003255 -0.000001365 37 1 -0.000000318 -0.000002265 -0.000000886 38 1 0.000000047 -0.000001299 -0.000000584 39 1 0.000001785 0.000001605 0.000000152 40 1 0.000001501 0.000000599 -0.000000242 41 1 0.000000866 0.000002020 0.000000604 42 1 0.000000126 0.000001502 0.000000612 43 1 -0.000000795 -0.000000467 0.000000058 44 1 -0.000001874 -0.000000808 0.000000080 45 1 -0.000001421 -0.000000588 0.000000267 46 1 0.000002228 -0.000000191 -0.000000722 47 1 0.000002251 -0.000001632 -0.000001309 48 1 0.000001961 -0.000000596 -0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003414 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000587 RMS 0.000000127 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 58 72 100 119 DE= -1.09D-11 DEPred=-2.43D-11 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00189 0.00247 0.00420 0.00634 0.00712 Eigenvalues --- 0.00769 0.00948 0.01145 0.01522 0.01652 Eigenvalues --- 0.01705 0.01839 0.01937 0.01978 0.02106 Eigenvalues --- 0.02134 0.02151 0.02158 0.02184 0.02199 Eigenvalues --- 0.02207 0.02210 0.02214 0.02234 0.02249 Eigenvalues --- 0.02265 0.02273 0.02295 0.02382 0.02473 Eigenvalues --- 0.02527 0.02897 0.03373 0.04470 0.04632 Eigenvalues --- 0.05066 0.05193 0.05512 0.05535 0.05580 Eigenvalues --- 0.05684 0.06052 0.06756 0.07058 0.07940 Eigenvalues --- 0.08363 0.08839 0.08954 0.09874 0.12879 Eigenvalues --- 0.14132 0.15312 0.15722 0.15880 0.15948 Eigenvalues --- 0.15969 0.15980 0.15990 0.16002 0.16009 Eigenvalues --- 0.16021 0.16048 0.16255 0.17686 0.18031 Eigenvalues --- 0.18851 0.20047 0.21272 0.21985 0.22122 Eigenvalues --- 0.22552 0.22899 0.23017 0.23536 0.23767 Eigenvalues --- 0.24264 0.24465 0.24624 0.24887 0.25011 Eigenvalues --- 0.25094 0.25186 0.25935 0.26243 0.28323 Eigenvalues --- 0.29448 0.30047 0.30357 0.30750 0.32034 Eigenvalues --- 0.33451 0.34123 0.34541 0.34553 0.34627 Eigenvalues --- 0.34689 0.34805 0.34965 0.35268 0.35425 Eigenvalues --- 0.35485 0.35507 0.35558 0.35579 0.35600 Eigenvalues --- 0.35767 0.35992 0.36158 0.37038 0.37676 Eigenvalues --- 0.38781 0.39506 0.40658 0.42355 0.42570 Eigenvalues --- 0.42626 0.43589 0.45499 0.45823 0.45888 Eigenvalues --- 0.46741 0.46985 0.47161 0.47558 0.48045 Eigenvalues --- 0.48352 0.49392 0.50141 0.51817 0.53348 Eigenvalues --- 0.53629 0.54275 0.55451 0.56174 0.60390 Eigenvalues --- 0.65181 0.68034 1.30293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.71023337D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88588072D-03 Quartic linear search produced a step of -0.33867. Iteration 1 RMS(Cart)= 0.00001971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 0.00000 1.85970 A18 1.93274 0.00000 -0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 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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=-2.730623D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947508 6.664961 2 9 0 -2.011432 10.803168 2.889722 3 9 0 2.350513 9.529336 -0.057327 4 8 0 1.107022 8.410675 4.442305 5 7 0 1.134145 11.170761 5.057478 6 7 0 2.182772 10.901499 5.860790 7 7 0 2.701599 12.555779 4.412632 8 7 0 -0.483076 7.355948 6.490677 9 7 0 3.712704 4.224927 12.039310 10 6 0 3.095469 11.756176 5.439167 11 6 0 1.462069 12.153108 4.199068 12 6 0 -0.086750 10.392962 5.137947 13 6 0 -0.044986 9.172819 4.182736 14 6 0 -1.330253 8.307985 4.366143 15 6 0 -1.303610 7.079410 3.446980 16 6 0 -1.463267 7.860860 5.798771 17 6 0 -2.194702 7.255955 8.035846 18 6 0 -0.876006 7.013142 7.769679 19 6 0 2.938085 4.698228 11.320457 20 6 0 0.107470 6.424421 8.696815 21 6 0 -0.142992 6.371986 10.074296 22 6 0 0.779605 5.803778 10.938392 23 6 0 1.975766 5.285715 10.427644 24 6 0 2.242399 5.340193 9.055303 25 6 0 1.310166 5.907490 8.199262 26 6 0 0.061124 9.664453 2.744141 27 6 0 1.175337 9.353115 1.965866 28 6 0 1.265908 9.842408 0.671857 29 6 0 0.286735 10.640939 0.103437 30 6 0 -0.829756 10.957579 0.870878 31 6 0 -0.920160 10.467496 2.162855 32 1 0 4.075925 11.808975 5.890733 33 1 0 0.774333 12.537264 3.458043 34 1 0 0.973663 7.975158 5.303814 35 1 0 -2.195495 8.928293 4.118794 36 1 0 -2.751216 7.051456 8.938404 37 1 0 -1.057083 6.792539 10.479353 38 1 0 0.584400 5.766317 12.004026 39 1 0 3.171383 4.937430 8.667839 40 1 0 1.505801 5.947174 7.133997 41 1 0 1.965629 8.736285 2.373678 42 1 0 0.400111 11.002543 -0.911408 43 1 0 -1.629012 11.578399 0.483652 44 1 0 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6.252912 9.556500 5.014808 5.939496 18 C 2.539531 6.282314 8.831969 4.117877 5.355608 19 C 8.188707 11.525854 12.374927 8.027704 9.185466 20 C 3.984513 7.575322 9.555456 4.800537 6.068490 21 C 4.696658 8.645493 10.901202 6.118669 7.058879 22 C 6.071680 9.877494 11.715518 7.007300 7.969652 23 C 6.755359 10.156786 11.317392 6.807669 8.011290 24 C 6.293535 9.271115 10.029987 5.656562 7.155861 25 C 4.977567 7.949334 9.075867 4.519063 6.132195 26 C 5.240839 2.369252 3.620467 2.355764 2.961733 27 C 6.417439 3.621004 2.346359 2.650587 3.586586 28 C 7.575756 4.072216 1.343909 4.036259 4.584273 29 C 7.801879 3.615422 2.349614 4.946992 5.053844 30 C 6.868981 2.344341 3.607707 4.795093 4.629252 31 C 5.549119 1.353472 4.062838 3.679113 3.618507 32 H 8.065830 6.861023 6.599486 4.739280 3.123412 33 H 6.731884 3.330250 4.887719 4.255372 2.134242 34 H 4.165482 4.768258 5.749175 0.974504 3.209099 35 H 2.834441 2.249368 6.202212 3.358453 4.122656 36 H 2.452820 7.156059 10.634412 6.078518 6.864859 37 H 4.417722 8.637038 11.407164 6.614201 7.305274 38 H 6.771089 10.732137 12.757574 8.027789 8.818433 39 H 7.120634 9.729085 9.893833 5.846379 7.485950 40 H 4.918537 7.346120 8.078401 3.670568 5.633464 41 H 6.582493 4.511688 2.585895 2.263282 3.717636 42 H 8.834336 4.505983 2.589182 5.989970 6.016204 43 H 7.291887 2.556638 4.508652 5.761188 5.359206 44 H 4.094745 2.295674 6.138696 3.359560 2.079118 45 H 3.531331 3.836653 6.740430 2.705850 2.048157 46 H 4.207402 4.672443 5.544566 2.582473 5.136187 47 H 3.481059 4.401202 6.593681 3.918617 5.940823 48 H 4.619236 3.528183 4.881584 3.307372 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480450 6.441946 0.000000 9 N 9.224501 11.339826 7.628577 0.000000 10 C 1.319566 1.359512 5.768333 10.033074 0.000000 11 C 2.201649 1.320677 5.661078 11.375008 2.088874 12 C 2.435537 3.602603 3.348194 10.005464 3.474997 13 C 3.281326 4.363600 2.969770 10.016367 4.256150 14 C 4.615368 5.856769 2.477444 10.048894 5.712129 15 C 5.708739 6.853088 3.164465 10.350827 6.722563 16 C 4.747939 6.427267 1.301709 8.885664 6.007069 17 C 6.097798 8.074007 2.308075 7.753212 7.414894 18 C 5.302763 7.402016 1.381215 6.860040 6.610618 19 C 8.298134 10.464945 6.488035 1.157928 9.188524 20 C 5.691585 7.916898 2.466481 5.385885 6.925895 21 C 6.609031 8.853555 3.731778 4.830893 7.807788 22 C 7.330599 9.584838 4.877065 3.508256 8.428270 23 C 7.241273 9.463669 5.082467 2.596092 8.246544 24 C 6.413781 8.592435 4.250740 3.508548 7.414108 25 C 5.583012 7.776529 2.869323 4.832098 6.709140 26 C 3.968018 4.256259 4.434172 11.372011 4.565711 27 C 4.310783 4.309664 5.216601 11.584939 4.639551 28 C 5.374694 4.839111 6.565066 12.913632 5.453169 29 C 6.067121 5.297863 7.223615 13.977394 6.132109 30 C 5.829038 5.250594 6.683866 13.809287 6.075723 31 C 4.846778 4.747585 5.348160 12.568908 5.340430 32 H 2.099629 2.152039 6.401084 9.770093 1.080738 33 H 3.229956 2.150799 6.133839 12.303134 3.150019 34 H 3.214909 4.976149 1.978422 8.181288 4.337797 35 H 5.108552 6.101355 3.321215 10.943629 6.142850 36 H 6.974151 8.972925 3.350902 7.706305 8.280264 37 H 6.979350 9.173207 4.068962 5.637106 8.202734 38 H 8.164817 10.402336 5.836391 3.487608 9.234785 39 H 6.665358 8.738806 4.893295 3.488196 7.544891 40 H 5.159911 7.246338 2.520741 5.647889 6.256516 41 H 4.110383 4.391756 4.985094 10.808749 4.448989 42 H 7.003624 6.004565 8.298707 14.987676 6.939937 43 H 6.625820 5.928436 7.431460 14.701725 6.849048 44 H 3.264254 3.971077 4.035019 10.905875 4.128825 45 H 2.521544 4.196621 2.733643 9.136782 3.756207 46 H 5.583363 6.871568 2.968427 9.613094 6.584722 47 H 6.623825 7.853609 3.464577 10.531438 7.699821 48 H 6.029626 6.830806 4.169464 11.308874 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827266 3.914045 2.551046 1.534591 0.000000 16 C 5.435074 2.956861 2.518794 1.506664 2.483360 17 C 7.216298 4.762572 4.810624 3.914175 4.677917 18 C 6.680951 4.355700 4.268601 3.669743 4.344302 19 C 10.414799 8.933255 8.936875 8.922530 9.254926 20 C 7.408273 5.334095 5.287139 4.936555 5.475484 21 C 8.397374 6.367021 6.524166 6.143346 6.765265 22 C 9.284300 7.446901 7.594028 7.342821 7.879612 23 C 9.285479 7.636676 7.628360 7.536953 7.918416 24 C 8.402841 6.804490 6.607803 6.599989 6.859471 25 C 7.418381 5.607360 5.350822 5.237079 5.548821 26 C 3.205130 2.506571 1.523981 2.531170 3.006481 27 C 3.592960 3.568788 2.536969 3.623756 3.675406 28 C 4.221259 4.698804 3.806976 4.768884 4.683790 29 C 4.521312 5.054432 4.348114 5.121326 5.137408 30 C 4.214095 4.367920 3.843128 4.414490 4.679854 31 C 3.558435 3.090518 2.553828 3.112256 3.643507 32 H 3.132475 4.460902 5.181552 6.618766 7.568363 33 H 1.081515 2.856847 3.537790 4.810481 5.840046 34 H 4.349054 2.645329 1.931024 2.509588 3.071835 35 H 4.876848 2.762378 2.165311 1.092980 2.159899 36 H 8.138792 5.719136 5.868581 4.950109 5.679093 37 H 8.632717 6.514231 6.807162 6.304168 7.042538 38 H 10.123180 8.306583 8.554119 8.274251 8.860691 39 H 8.657810 7.269002 6.956989 7.080251 7.202153 40 H 6.865081 5.126935 4.638929 4.612770 4.771671 41 H 3.906443 3.820735 2.739676 3.875073 3.819049 42 H 5.344952 6.099452 5.431050 6.173114 6.106487 43 H 4.867174 5.044432 4.688196 5.085135 5.397045 44 H 2.736014 1.091208 2.188964 2.810534 4.234355 45 H 3.312019 1.091441 2.178587 2.765480 4.189007 46 H 6.001449 4.198230 2.769881 2.164881 1.091995 47 H 6.785708 4.710391 3.502150 2.169638 1.092015 48 H 5.788097 4.239788 2.812120 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608793 5.702117 0.000000 20 C 3.595724 2.535414 1.474245 4.227958 0.000000 21 C 4.715929 3.024268 2.501930 3.721212 1.401048 22 C 5.973087 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195704 4.263963 1.438164 2.789794 24 C 5.539921 4.939363 3.765108 2.454999 2.421154 25 C 4.155713 3.758878 2.487239 3.722135 1.400448 26 C 3.861020 6.236325 5.758792 10.319568 6.777483 27 C 4.886739 7.252579 6.585417 10.596397 7.417766 28 C 6.136789 8.537792 7.935465 11.943678 8.799123 29 C 6.574813 8.974339 8.560616 12.967922 9.573782 30 C 5.854496 8.179356 7.946960 12.750286 9.092480 31 C 4.506595 6.813991 6.585665 11.490526 7.752103 32 H 6.802847 8.040664 7.145073 9.018831 7.253699 33 H 5.688112 7.593661 7.199288 11.311493 8.078136 34 H 2.489313 4.244973 3.229123 7.127216 3.829821 35 H 2.120823 4.259109 4.328719 9.803623 5.703620 36 H 3.488731 1.079879 2.209933 6.601516 2.936601 37 H 4.818106 2.734897 2.724663 4.588569 2.160818 38 H 6.861869 5.068420 4.649415 2.673558 3.405615 39 H 6.185304 5.879613 4.636446 2.673580 3.405811 40 H 3.776293 4.027402 2.685774 4.597581 2.150696 41 H 4.924932 7.180521 6.337265 9.863895 6.984234 42 H 7.639951 10.041082 9.638727 13.993006 10.647196 43 H 6.488301 8.720043 8.631035 13.624664 9.850629 44 H 3.342961 5.069712 4.941449 9.816831 6.063076 45 H 2.571673 3.923359 3.505827 8.053047 4.429499 46 H 2.756890 4.791194 4.174115 8.553916 5.068623 47 H 2.695076 4.494726 4.395847 9.426939 5.581231 48 H 3.437678 5.711744 5.399174 10.229326 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038232 9.086626 9.048503 7.955372 6.740417 27 C 8.739094 9.657154 9.422638 8.215977 7.123604 28 C 10.121002 11.043041 10.790863 9.565858 8.493961 29 C 10.854799 11.875912 11.752467 10.585766 9.433734 30 C 10.305445 11.423946 11.461795 10.391245 9.153572 31 C 8.942488 10.082138 10.175655 9.154062 7.887092 32 H 8.053714 8.509229 8.218707 7.431114 6.914207 33 H 9.089936 10.064566 10.129350 9.234845 8.168242 34 H 5.155054 6.041607 5.872899 4.756721 3.573808 35 H 6.798196 8.069741 8.394603 7.545759 6.169694 36 H 2.924853 4.245392 5.261182 5.279989 4.283669 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326807 9.130201 8.762014 7.500277 6.509159 42 H 11.934098 12.945614 12.796050 11.609977 10.478172 43 H 11.013421 12.183976 12.307528 11.286108 10.016417 44 H 7.009653 8.170426 8.489817 7.732948 6.498097 45 H 5.364802 6.456133 6.741657 6.029215 4.846727 46 H 6.425419 7.411091 7.280387 6.125314 4.893915 47 H 6.780589 7.934254 8.075946 7.110775 5.798516 48 H 7.825690 8.926538 8.915952 7.805384 6.523553 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533411 5.463446 6.245018 7.015345 7.070327 33 H 3.044891 3.539237 3.907266 3.884222 3.429567 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287380 8.326569 9.605337 10.008505 9.167049 37 H 8.326570 9.166226 10.530193 11.147899 10.474828 38 H 10.060554 10.676094 12.062215 12.863692 12.365113 39 H 8.191987 8.270363 9.572114 10.686449 10.632210 40 H 5.930943 6.198324 7.549149 8.540862 8.353780 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990512 4.917604 4.969248 4.035040 45 H 3.457249 4.471187 5.688343 6.113788 5.417552 46 H 3.347451 3.694215 4.800319 5.516618 5.289987 47 H 4.007620 4.731013 5.656735 5.990204 5.435518 48 H 2.667861 3.178207 3.938758 4.281076 3.911006 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971995 4.165201 0.000000 34 H 4.434404 4.966554 4.925385 0.000000 35 H 2.796663 7.125223 4.720291 3.515153 0.000000 36 H 7.805777 8.861837 8.518095 5.285660 5.201921 37 H 9.093305 8.518676 9.254985 5.684076 6.805448 38 H 11.009697 9.277760 10.904844 7.065646 8.938836 39 H 9.467691 7.466501 9.520782 5.037303 8.088521 40 H 7.143588 6.520119 7.581356 2.783066 5.628331 41 H 3.371842 5.124885 4.128253 3.185751 4.516332 42 H 3.388286 7.773742 4.646236 6.937075 6.028484 43 H 2.134549 7.863587 3.942397 6.556769 4.534118 44 H 2.799702 5.165079 2.694304 3.631146 2.580012 45 H 4.099135 4.604479 3.798623 2.526097 3.094580 46 H 4.288486 7.319818 6.177239 2.624057 3.062931 47 H 4.442078 8.545881 6.759362 3.893955 2.514809 48 H 3.111713 7.776607 5.647147 3.725502 2.483791 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709135 2.464189 0.000000 39 H 6.294402 4.960135 4.302288 0.000000 40 H 4.753685 4.298188 4.959725 2.479197 0.000000 41 H 8.257294 8.866617 10.172124 7.449939 5.536354 42 H 11.070716 12.230984 13.937735 11.671654 9.565973 43 H 9.655847 11.097098 13.091925 11.581329 9.260930 44 H 5.955745 7.009117 8.973025 8.261363 6.070416 45 H 4.829091 5.474617 7.277577 6.600978 4.538290 46 H 5.804387 6.861042 8.438303 6.353452 4.009297 47 H 5.388493 6.968878 8.867539 7.527547 5.133058 48 H 6.710697 8.105465 9.918242 8.070901 5.680729 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966559 4.506731 0.000000 45 H 4.552398 7.169209 6.066716 1.778070 0.000000 46 H 3.522703 6.479626 6.126783 4.755428 4.377639 47 H 4.895992 6.910688 6.020167 4.915375 4.848560 48 H 3.518296 5.183625 4.622038 4.442278 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922477847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3085 760. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000069 -0.000002859 -0.000001188 2 9 -0.000001032 -0.000001240 -0.000000286 3 9 0.000001095 0.000002863 0.000000895 4 8 0.000000446 0.000000904 0.000000200 5 7 -0.000002049 0.000000569 0.000000898 6 7 -0.000002342 0.000001731 0.000001161 7 7 -0.000002536 0.000002369 0.000001677 8 7 0.000000672 -0.000000947 -0.000000371 9 7 0.000001440 0.000001204 0.000000269 10 6 -0.000002508 0.000002054 0.000001525 11 6 -0.000002755 0.000000934 0.000001322 12 6 -0.000001251 -0.000000090 0.000000351 13 6 -0.000000147 -0.000000061 0.000000094 14 6 0.000000441 -0.000000979 -0.000000720 15 6 0.000001827 -0.000000958 -0.000000951 16 6 0.000000552 -0.000001524 -0.000000775 17 6 0.000000293 -0.000002618 -0.000001167 18 6 0.000000488 -0.000001542 -0.000000821 19 6 0.000000936 0.000000799 -0.000000182 20 6 0.000000546 -0.000000877 -0.000000626 21 6 0.000000120 -0.000001515 -0.000000660 22 6 0.000000336 -0.000000846 -0.000000352 23 6 0.000001050 0.000000186 -0.000000114 24 6 0.000001431 0.000000699 -0.000000198 25 6 0.000001230 0.000000271 -0.000000257 26 6 0.000000126 0.000000395 0.000000155 27 6 0.000000358 0.000001532 0.000000587 28 6 0.000000498 0.000001892 0.000000556 29 6 0.000000026 0.000001153 0.000000555 30 6 -0.000000511 0.000000104 0.000000144 31 6 -0.000000331 -0.000000349 -0.000000066 32 1 -0.000002800 0.000002950 0.000002039 33 1 -0.000002617 0.000000841 0.000001021 34 1 0.000000466 0.000000513 0.000000096 35 1 0.000000100 -0.000001855 -0.000000749 36 1 -0.000000018 -0.000003302 -0.000001377 37 1 -0.000000244 -0.000002294 -0.000000856 38 1 0.000000033 -0.000001275 -0.000000568 39 1 0.000001836 0.000001571 0.000000125 40 1 0.000001531 0.000000540 -0.000000167 41 1 0.000000880 0.000002011 0.000000602 42 1 0.000000128 0.000001522 0.000000567 43 1 -0.000000806 -0.000000448 0.000000037 44 1 -0.000001855 -0.000001036 0.000000178 45 1 -0.000001524 -0.000000519 0.000000144 46 1 0.000002269 -0.000000244 -0.000000657 47 1 0.000002279 -0.000001613 -0.000001354 48 1 0.000001958 -0.000000615 -0.000000741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000071 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 58 72 120 DE= 8.19D-12 DEPred=-2.73D-11 R=-3.00D-01 Trust test=-3.00D-01 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00193 0.00255 0.00388 0.00525 0.00710 Eigenvalues --- 0.00754 0.00887 0.01143 0.01524 0.01652 Eigenvalues --- 0.01690 0.01830 0.01939 0.01979 0.02107 Eigenvalues --- 0.02132 0.02150 0.02157 0.02180 0.02199 Eigenvalues --- 0.02209 0.02210 0.02211 0.02234 0.02248 Eigenvalues --- 0.02267 0.02274 0.02290 0.02362 0.02466 Eigenvalues --- 0.02500 0.02817 0.03437 0.04474 0.04635 Eigenvalues --- 0.05063 0.05210 0.05500 0.05539 0.05625 Eigenvalues --- 0.05718 0.06063 0.06789 0.07093 0.08003 Eigenvalues --- 0.08360 0.08852 0.09056 0.09830 0.12846 Eigenvalues --- 0.14362 0.15377 0.15723 0.15882 0.15953 Eigenvalues --- 0.15968 0.15985 0.15992 0.16002 0.16007 Eigenvalues --- 0.16025 0.16047 0.16335 0.17639 0.18113 Eigenvalues --- 0.18885 0.19965 0.21335 0.21982 0.22221 Eigenvalues --- 0.22587 0.22907 0.23029 0.23510 0.23774 Eigenvalues --- 0.24290 0.24440 0.24615 0.24907 0.25019 Eigenvalues --- 0.25112 0.25162 0.25932 0.26321 0.28244 Eigenvalues --- 0.29378 0.30039 0.30426 0.30890 0.32261 Eigenvalues --- 0.33479 0.34129 0.34538 0.34557 0.34632 Eigenvalues --- 0.34715 0.34811 0.35000 0.35269 0.35426 Eigenvalues --- 0.35485 0.35508 0.35560 0.35596 0.35676 Eigenvalues --- 0.35853 0.35991 0.36158 0.37051 0.37809 Eigenvalues --- 0.38788 0.39557 0.40619 0.42333 0.42566 Eigenvalues --- 0.42672 0.43602 0.45513 0.45837 0.45958 Eigenvalues --- 0.46745 0.47173 0.47350 0.47588 0.48060 Eigenvalues --- 0.48394 0.49674 0.50829 0.51853 0.53520 Eigenvalues --- 0.53873 0.54449 0.55442 0.56133 0.60386 Eigenvalues --- 0.65310 0.68013 1.30250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.57922156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92776726D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 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3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D30 0.94811 -0.00000 0.00000 -0.00000 -0.00000 0.94810 D31 3.07511 -0.00000 0.00000 -0.00000 -0.00000 3.07511 D32 -1.09245 0.00000 0.00000 -0.00000 -0.00000 -1.09246 D33 3.06872 -0.00000 0.00000 -0.00000 -0.00000 3.06872 D34 -1.08746 -0.00000 0.00000 -0.00000 -0.00000 -1.08746 D35 1.02816 0.00000 0.00000 -0.00000 -0.00000 1.02816 D36 -1.10932 -0.00000 0.00000 -0.00000 -0.00000 -1.10932 D37 1.01769 -0.00000 0.00000 -0.00000 -0.00000 1.01768 D38 3.13331 0.00000 0.00000 -0.00000 -0.00000 3.13330 D39 -1.00990 0.00000 0.00000 0.00000 0.00000 -1.00990 D40 1.11317 -0.00000 0.00000 -0.00000 -0.00000 1.11317 D41 -3.10525 0.00000 0.00000 -0.00000 -0.00000 -3.10525 D42 -3.12554 -0.00000 0.00000 0.00000 0.00000 -3.12554 D43 -1.00247 -0.00000 0.00000 -0.00000 -0.00000 -1.00248 D44 1.06230 -0.00000 0.00000 0.00000 0.00000 1.06230 D45 1.05324 0.00000 0.00000 0.00000 0.00000 1.05324 D46 -3.10688 -0.00000 0.00000 -0.00000 -0.00000 -3.10688 D47 -1.04211 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-0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10940 0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.502018D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947544 6.664978 2 9 0 -2.011438 10.803159 2.889706 3 9 0 2.350525 9.529331 -0.057317 4 8 0 1.107023 8.410693 4.442317 5 7 0 1.134133 11.170779 5.057473 6 7 0 2.182750 10.901532 5.860801 7 7 0 2.701597 12.555781 4.412615 8 7 0 -0.483075 7.355954 6.490683 9 7 0 3.712699 4.224879 12.039288 10 6 0 3.095454 11.756198 5.439170 11 6 0 1.462068 12.153107 4.199046 12 6 0 -0.086761 10.392978 5.137941 13 6 0 -0.044988 9.172828 4.182739 14 6 0 -1.330251 8.307989 4.366149 15 6 0 -1.303599 7.079406 3.446996 16 6 0 -1.463264 7.860874 5.798780 17 6 0 -2.194694 7.255987 8.035861 18 6 0 -0.876001 7.013156 7.769688 19 6 0 2.938081 4.698189 11.320441 20 6 0 0.107472 6.424423 8.696818 21 6 0 -0.142992 6.371969 10.074299 22 6 0 0.779603 5.803749 10.938388 23 6 0 1.975764 5.285691 10.427634 24 6 0 2.242399 5.340186 9.055295 25 6 0 1.310168 5.907496 8.199261 26 6 0 0.061124 9.664453 2.744141 27 6 0 1.175342 9.353116 1.965872 28 6 0 1.265915 9.842401 0.671860 29 6 0 0.286739 10.640922 0.103431 30 6 0 -0.829756 10.957561 0.870866 31 6 0 -0.920162 10.467487 2.162846 32 1 0 4.075906 11.809005 5.890746 33 1 0 0.774340 12.537250 3.458006 34 1 0 0.973661 7.975172 5.303823 35 1 0 -2.195496 8.928289 4.118794 36 1 0 -2.751206 7.051499 8.938423 37 1 0 -1.057083 6.792517 10.479360 38 1 0 0.584396 5.766274 12.004022 39 1 0 3.171382 4.937426 8.667826 40 1 0 1.505804 5.947194 7.133996 41 1 0 1.965636 8.736294 2.373692 42 1 0 0.400118 11.002521 -0.911416 43 1 0 -1.629015 11.578375 0.483633 44 1 0 -0.935049 11.038178 4.903725 45 1 0 -0.171287 10.052967 6.171620 46 1 0 -0.415682 6.478952 3.655588 47 1 0 -2.191476 6.465241 3.611231 48 1 0 -1.283140 7.386037 2.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660493 4.226026 4.800453 0.000000 5 N 5.455290 3.837835 5.507726 2.827937 0.000000 6 N 5.987651 5.140846 6.077434 3.061628 1.348120 7 N 7.641804 5.253916 5.409523 4.441318 2.188839 8 N 2.555507 5.214034 7.458496 2.799409 4.384329 9 N 9.343822 12.639398 13.278576 9.056741 10.180387 10 C 7.260432 5.786916 5.977058 4.017459 2.082112 11 C 6.584012 3.949934 5.078403 3.767082 1.345142 12 C 4.072469 2.987841 5.803185 2.416293 1.449838 13 C 4.022176 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882758 2.440626 3.840141 15 C 3.723284 3.831181 5.624497 2.928154 5.027475 16 C 1.734116 4.173757 7.184887 2.957815 4.272174 17 C 1.716956 6.252913 9.556498 5.014803 5.939485 18 C 2.539531 6.282321 8.831965 4.117875 5.355611 19 C 8.188708 11.525870 12.374915 8.027705 9.185500 20 C 3.984514 7.575332 9.555450 4.800537 6.068505 21 C 4.696659 8.645513 10.901201 6.118672 7.058906 22 C 6.071682 9.877515 11.715515 7.007304 7.969684 23 C 6.755360 10.156801 11.317382 6.807670 8.011319 24 C 6.293535 9.271121 10.029971 5.656559 7.155882 25 C 4.977568 7.949337 9.075853 4.519058 6.132207 26 C 5.240835 2.369252 3.620467 2.355763 2.961735 27 C 6.417436 3.621003 2.346359 2.650586 3.586585 28 C 7.575755 4.072216 1.343909 4.036258 4.584273 29 C 7.801878 3.615422 2.349614 4.946991 5.053846 30 C 6.868979 2.344340 3.607707 4.795093 4.629256 31 C 5.549116 1.353472 4.062838 3.679113 3.618510 32 H 8.065802 6.861029 6.599492 4.739276 3.123412 33 H 6.731874 3.330255 4.887682 4.255352 2.134242 34 H 4.165474 4.768259 5.749173 0.974504 3.209103 35 H 2.834440 2.249371 6.202214 3.358453 4.122658 36 H 2.452820 7.156059 10.634409 6.078513 6.864845 37 H 4.417725 8.637065 11.407169 6.614208 7.305304 38 H 6.771091 10.732163 12.757574 8.027794 8.818470 39 H 7.120634 9.729086 9.893812 5.846374 7.485968 40 H 4.918537 7.346114 8.078382 3.670557 5.633465 41 H 6.582490 4.511687 2.585894 2.263281 3.717633 42 H 8.834336 4.505982 2.589182 5.989970 6.016205 43 H 7.291886 2.556638 4.508652 5.761188 5.359210 44 H 4.094729 2.295674 6.138694 3.359559 2.079119 45 H 3.531307 3.836652 6.740429 2.705852 2.048157 46 H 4.207405 4.672449 5.544581 2.582478 5.136190 47 H 3.481080 4.401198 6.593684 3.918620 5.940823 48 H 4.619249 3.528188 4.881584 3.307366 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480457 6.441949 0.000000 9 N 9.224540 11.339860 7.628576 0.000000 10 C 1.319566 1.359512 5.768336 10.033111 0.000000 11 C 2.201648 1.320678 5.661083 11.375040 2.088874 12 C 2.435536 3.602604 3.348207 10.005495 3.474997 13 C 3.281330 4.363593 2.969774 10.016375 4.256148 14 C 4.615369 5.856764 2.477443 10.048891 5.712126 15 C 5.708742 6.853080 3.164454 10.350800 6.722560 16 C 4.747933 6.427260 1.301709 8.885663 6.007061 17 C 6.097779 8.073995 2.308075 7.753214 7.414875 18 C 5.302761 7.402016 1.381215 6.860040 6.610614 19 C 8.298171 10.464977 6.488033 1.157928 9.188558 20 C 5.691597 7.916908 2.466481 5.385886 6.925903 21 C 6.609053 8.853580 3.731780 4.830894 7.807808 22 C 7.330628 9.584869 4.877067 3.508256 8.428299 23 C 7.241304 9.463694 5.082466 2.596092 8.246572 24 C 6.413806 8.592447 4.250736 3.508548 7.414126 25 C 5.583027 7.776532 2.869318 4.832098 6.709148 26 C 3.968026 4.256252 4.434174 11.372015 4.565713 27 C 4.310793 4.309648 5.216600 11.584935 4.639551 28 C 5.374705 4.839097 6.565066 12.913626 5.453171 29 C 6.067132 5.297857 7.223616 13.977393 6.132115 30 C 5.829047 5.250595 6.683869 13.809293 6.075731 31 C 4.846786 4.747586 5.348164 12.568917 5.340436 32 H 2.099629 2.152039 6.401085 9.770131 1.080738 33 H 3.229956 2.150800 6.133844 12.303165 3.150019 34 H 3.214919 4.976143 1.978420 8.181291 4.337797 35 H 5.108553 6.101356 3.321217 10.943631 6.142851 36 H 6.974126 8.972911 3.350902 7.706310 8.280242 37 H 6.979370 9.173238 4.068967 5.637106 8.202756 38 H 8.164850 10.402375 5.836393 3.487609 9.234819 39 H 6.665384 8.738813 4.893290 3.488195 7.544908 40 H 5.159917 7.246328 2.520733 5.647888 6.256513 41 H 4.110392 4.391734 4.985092 10.808740 4.448985 42 H 7.003635 6.004559 8.298707 14.987674 6.939943 43 H 6.625829 5.928441 7.431465 14.701734 6.849056 44 H 3.264252 3.971083 4.035033 10.905910 4.128827 45 H 2.521540 4.196622 2.733659 9.136821 3.756205 46 H 5.583371 6.871562 2.968407 9.613054 6.584722 47 H 6.623828 7.853601 3.464570 10.531412 7.699819 48 H 6.029627 6.830794 4.169452 11.308842 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339693 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827258 3.914046 2.551046 1.534591 0.000000 16 C 5.435069 2.956859 2.518793 1.506664 2.483360 17 C 7.216290 4.762566 4.810620 3.914175 4.677918 18 C 6.680954 4.355707 4.268602 3.669743 4.344294 19 C 10.414830 8.933285 8.936883 8.922527 9.254900 20 C 7.408286 5.334113 5.287143 4.936554 5.475469 21 C 8.397402 6.367048 6.524177 6.143349 6.765251 22 C 9.284333 7.446932 7.594040 7.342822 7.879593 23 C 9.285505 7.636704 7.628368 7.536951 7.918393 24 C 8.402854 6.804509 6.607805 6.599983 6.859446 25 C 7.418386 5.607373 5.350821 5.237072 5.548799 26 C 3.205119 2.506571 1.523981 2.531171 3.006484 27 C 3.592941 3.568787 2.536968 3.623757 3.675410 28 C 4.221241 4.698803 3.806976 4.768885 4.683794 29 C 4.521301 5.054431 4.348115 5.121328 5.137412 30 C 4.214092 4.367921 3.843129 4.414491 4.679857 31 C 3.558433 3.090518 2.553829 3.112257 3.643509 32 H 3.132476 4.460901 5.181552 6.618764 7.568361 33 H 1.081515 2.856848 3.537778 4.810475 5.840035 34 H 4.349048 2.645335 1.931025 2.509584 3.071826 35 H 4.876850 2.762379 2.165311 1.092980 2.159899 36 H 8.138782 5.719127 5.868576 4.950109 5.679095 37 H 8.632751 6.514261 6.807177 6.304176 7.042529 38 H 10.123220 8.306618 8.554133 8.274255 8.860673 39 H 8.657817 7.269018 6.956987 7.080242 7.202125 40 H 6.865071 5.126938 4.638921 4.612759 4.771648 41 H 3.906419 3.820735 2.739676 3.875074 3.819052 42 H 5.344942 6.099452 5.431050 6.173116 6.106491 43 H 4.867176 5.044433 4.688196 5.085136 5.397049 44 H 2.736021 1.091207 2.188964 2.810535 4.234356 45 H 3.312021 1.091441 2.178587 2.765478 4.189006 46 H 6.001444 4.198233 2.769886 2.164881 1.091995 47 H 6.785700 4.710391 3.502151 2.169638 1.092015 48 H 5.788085 4.239786 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454999 2.421154 25 C 4.155709 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319572 6.777485 27 C 4.886738 7.252576 6.585416 10.596393 7.417764 28 C 6.136789 8.537791 7.935464 11.943673 8.799120 29 C 6.574814 8.974339 8.560616 12.967922 9.573782 30 C 5.854498 8.179357 7.946963 12.750292 9.092484 31 C 4.506596 6.813991 6.585668 11.490534 7.752109 32 H 6.802837 8.040641 7.145066 9.018865 7.253705 33 H 5.688109 7.593659 7.199294 11.311522 8.078150 34 H 2.489307 4.244965 3.229120 7.127219 3.829820 35 H 2.120823 4.259109 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936603 37 H 4.818112 2.734895 2.724664 4.588568 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879615 4.636445 2.673580 3.405811 40 H 3.776287 4.027404 2.685773 4.597580 2.150696 41 H 4.924931 7.180517 6.337262 9.863887 6.984229 42 H 7.639952 10.041082 9.638728 13.993004 10.647196 43 H 6.488303 8.720045 8.631040 13.624673 9.850635 44 H 3.342962 5.069710 4.941461 9.816865 6.063097 45 H 2.571670 3.923349 3.505837 8.053085 4.429522 46 H 2.756884 4.791186 4.174097 8.553877 5.068596 47 H 2.695080 4.494735 4.395844 9.426915 5.581220 48 H 3.437677 5.711746 5.399166 10.229296 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086635 9.048507 7.955370 6.740413 27 C 8.739097 9.657156 9.422635 8.215968 7.123595 28 C 10.121006 11.043044 10.790859 9.565848 8.493951 29 C 10.854807 11.875920 11.752467 10.585758 9.433726 30 C 10.305459 11.423959 11.461801 10.391242 9.153568 31 C 8.942502 10.082153 10.175664 9.154062 7.887090 32 H 8.053730 8.509254 8.218734 7.431133 6.914214 33 H 9.089967 10.064600 10.129375 9.234856 8.168246 34 H 5.155056 6.041611 5.872900 4.756720 3.573804 35 H 6.798204 8.069748 8.394605 7.545756 6.169690 36 H 2.924851 4.245392 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326806 9.130199 8.762007 7.500265 6.509147 42 H 11.934106 12.945621 12.796049 11.609968 10.478163 43 H 11.013437 12.183992 12.307537 11.286108 10.016415 44 H 7.009686 8.170462 8.489848 7.732970 6.498112 45 H 5.364834 6.456170 6.741692 6.029242 4.846748 46 H 6.425391 7.411058 7.280350 6.125277 4.893882 47 H 6.780577 7.934237 8.075925 7.110754 5.798500 48 H 7.825676 8.926518 8.915925 7.805354 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533416 5.463450 6.245025 7.015355 7.070337 33 H 3.044871 3.539205 3.907232 3.884197 3.429554 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742981 4.022201 4.969740 5.021727 4.065984 36 H 7.287377 8.326565 9.605335 10.008505 9.167049 37 H 8.326585 9.166235 10.530203 11.147914 10.474848 38 H 10.060567 10.676099 12.062221 12.863703 12.365131 39 H 8.191980 8.270349 9.572098 10.686435 10.632202 40 H 5.930931 6.198308 7.549132 8.540847 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969246 4.035039 45 H 3.457249 4.471187 5.688343 6.113788 5.417552 46 H 3.347461 3.694227 4.800332 5.516631 5.289998 47 H 4.007619 4.731014 5.656736 5.990203 5.435515 48 H 2.667859 3.178204 3.938757 4.281078 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376331 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966556 4.925376 0.000000 35 H 2.796666 7.125224 4.720293 3.515150 0.000000 36 H 7.805776 8.861809 8.518093 5.285653 5.201921 37 H 9.093325 8.518692 9.255024 5.684081 6.805462 38 H 11.009716 9.277789 10.904887 7.065650 8.938845 39 H 9.467686 7.466521 9.520785 5.037300 8.088514 40 H 7.143578 6.520117 7.581344 2.783057 5.628321 41 H 3.371842 5.124886 4.128219 3.185749 4.516333 42 H 3.388286 7.773753 4.646212 6.937074 6.028487 43 H 2.134549 7.863598 3.942392 6.556770 4.534121 44 H 2.799702 5.165080 2.694314 3.631152 2.580014 45 H 4.099135 4.604477 3.798627 2.526106 3.094579 46 H 4.288495 7.319819 6.177229 2.624048 3.062932 47 H 4.442075 8.545880 6.759352 3.893950 2.514805 48 H 3.111715 7.776602 5.647131 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866621 10.172124 7.449923 5.536337 42 H 11.070715 12.230999 13.937746 11.671639 9.565957 43 H 9.655848 11.097121 13.091946 11.581322 9.260919 44 H 5.955739 7.009154 8.973065 8.261381 6.070420 45 H 4.829078 5.474650 7.277617 6.601003 4.538301 46 H 5.804380 6.861019 8.438271 6.353413 4.009264 47 H 5.388503 6.968870 8.867522 7.527524 5.133042 48 H 6.710701 8.105458 9.918224 8.070865 5.680700 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966557 4.506730 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522716 6.479639 6.126793 4.755432 4.377640 47 H 4.895995 6.910688 6.020164 4.915374 4.848560 48 H 3.518291 5.183627 4.622043 4.442279 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923012629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000039 0.000008 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3060 757. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2029. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 2946 2738. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000107 -0.000003025 -0.000001259 2 9 -0.000000977 -0.000001358 -0.000000244 3 9 0.000000915 0.000002905 0.000000935 4 8 0.000000403 0.000000825 0.000000229 5 7 -0.000001955 0.000000764 0.000000837 6 7 -0.000001864 0.000001142 0.000001036 7 7 -0.000003184 0.000002073 0.000001782 8 7 0.000000586 -0.000000863 -0.000000584 9 7 0.000001144 0.000001339 0.000000059 10 6 -0.000002674 0.000002314 0.000001718 11 6 -0.000002458 0.000001458 0.000001195 12 6 -0.000001424 -0.000000258 0.000000291 13 6 -0.000000053 -0.000000054 0.000000078 14 6 0.000000655 -0.000001062 -0.000000553 15 6 0.000001886 -0.000000869 -0.000000802 16 6 0.000000287 -0.000001567 -0.000000722 17 6 0.000000128 -0.000002681 -0.000001126 18 6 0.000000434 -0.000001491 -0.000000746 19 6 0.000001541 0.000000581 0.000000332 20 6 0.000000627 -0.000000938 -0.000000464 21 6 0.000000246 -0.000001407 -0.000000729 22 6 0.000000197 -0.000000787 -0.000000505 23 6 0.000000847 0.000000260 -0.000000300 24 6 0.000001338 0.000000795 -0.000000269 25 6 0.000001182 0.000000103 -0.000000255 26 6 -0.000000060 0.000000387 0.000000193 27 6 0.000000598 0.000001395 0.000000380 28 6 0.000000623 0.000001812 0.000000570 29 6 0.000000109 0.000001202 0.000000446 30 6 -0.000000372 0.000000122 0.000000178 31 6 -0.000000617 -0.000000149 0.000000024 32 1 -0.000002795 0.000002904 0.000001965 33 1 -0.000002563 0.000000819 0.000001090 34 1 0.000000492 0.000000581 0.000000089 35 1 0.000000079 -0.000001723 -0.000000783 36 1 0.000000053 -0.000003311 -0.000001387 37 1 -0.000000277 -0.000002271 -0.000000851 38 1 0.000000079 -0.000001283 -0.000000482 39 1 0.000001869 0.000001544 0.000000151 40 1 0.000001528 0.000000549 -0.000000195 41 1 0.000000834 0.000002009 0.000000597 42 1 0.000000130 0.000001495 0.000000601 43 1 -0.000000808 -0.000000452 0.000000057 44 1 -0.000001891 -0.000000871 0.000000106 45 1 -0.000001436 -0.000000563 0.000000215 46 1 0.000002241 -0.000000172 -0.000000741 47 1 0.000002283 -0.000001619 -0.000001300 48 1 0.000001967 -0.000000602 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000086 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 58 72 121 DE= 2.23D-11 DEPred=-1.50D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00190 0.00274 0.00379 0.00558 0.00614 Eigenvalues --- 0.00753 0.00932 0.01151 0.01644 0.01650 Eigenvalues --- 0.01672 0.01850 0.01966 0.01982 0.02107 Eigenvalues --- 0.02138 0.02153 0.02155 0.02178 0.02200 Eigenvalues --- 0.02207 0.02210 0.02217 0.02235 0.02252 Eigenvalues --- 0.02267 0.02273 0.02301 0.02399 0.02465 Eigenvalues --- 0.02518 0.02769 0.03446 0.04455 0.04609 Eigenvalues --- 0.05088 0.05250 0.05488 0.05528 0.05607 Eigenvalues --- 0.05703 0.06063 0.06770 0.07223 0.07976 Eigenvalues --- 0.08393 0.08848 0.09041 0.09812 0.12773 Eigenvalues --- 0.14350 0.15310 0.15736 0.15888 0.15954 Eigenvalues --- 0.15969 0.15986 0.15993 0.16002 0.16008 Eigenvalues --- 0.16027 0.16041 0.16322 0.17686 0.18114 Eigenvalues --- 0.18878 0.19934 0.21360 0.21982 0.22179 Eigenvalues --- 0.22610 0.22906 0.23017 0.23499 0.23764 Eigenvalues --- 0.24291 0.24482 0.24616 0.24907 0.25009 Eigenvalues --- 0.25097 0.25160 0.25936 0.26274 0.28235 Eigenvalues --- 0.29382 0.30037 0.30388 0.30861 0.32238 Eigenvalues --- 0.33472 0.34112 0.34541 0.34556 0.34633 Eigenvalues --- 0.34718 0.34833 0.35010 0.35266 0.35437 Eigenvalues --- 0.35486 0.35509 0.35561 0.35596 0.35651 Eigenvalues --- 0.35833 0.35994 0.36157 0.37210 0.37745 Eigenvalues --- 0.38861 0.39550 0.40720 0.42262 0.42599 Eigenvalues --- 0.42671 0.43593 0.45506 0.45837 0.45941 Eigenvalues --- 0.46748 0.47171 0.47346 0.47578 0.48057 Eigenvalues --- 0.48358 0.49592 0.50653 0.51731 0.53496 Eigenvalues --- 0.53815 0.54393 0.55532 0.56086 0.60386 Eigenvalues --- 0.65230 0.68109 1.30297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.84708714D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89554673D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85971 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 -0.00001 -0.00001 1.23710 D6 -0.88268 -0.00000 0.00000 -0.00001 -0.00001 -0.88269 D7 -2.98087 0.00000 0.00000 -0.00001 -0.00001 -2.98088 D8 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 -0.00000 0.00000 -0.00000 -0.00000 -3.07922 D13 0.07110 -0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57196 0.00000 0.00000 0.00003 0.00003 -1.57193 D15 2.57304 0.00000 0.00000 0.00003 0.00003 2.57307 D16 0.52040 0.00000 0.00000 0.00003 0.00003 0.52043 D17 1.49292 0.00000 0.00000 0.00003 0.00003 1.49295 D18 -0.64526 0.00000 0.00000 0.00003 0.00003 -0.64524 D19 -2.69790 0.00000 0.00000 0.00003 0.00003 -2.69787 D20 -0.00318 -0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00671 D27 -3.12765 -0.00000 0.00000 -0.00001 -0.00001 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01259 D29 3.14121 0.00000 0.00000 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D85 0.00694 -0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11653 0.00000 0.00000 0.00000 0.00000 -3.11652 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00628 -0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13786 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.973678D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947491 6.664952 2 9 0 -2.011425 10.803179 2.889731 3 9 0 2.350516 9.529339 -0.057321 4 8 0 1.107020 8.410664 4.442304 5 7 0 1.134142 11.170753 5.057487 6 7 0 2.182782 10.901480 5.860777 7 7 0 2.701585 12.555781 4.412636 8 7 0 -0.483083 7.355936 6.490669 9 7 0 3.712719 4.224973 12.039314 10 6 0 3.095473 11.756162 5.439151 11 6 0 1.462052 12.153112 4.199085 12 6 0 -0.086749 10.392948 5.137959 13 6 0 -0.044986 9.172811 4.182739 14 6 0 -1.330255 8.307979 4.366137 15 6 0 -1.303610 7.079406 3.446969 16 6 0 -1.463275 7.860848 5.798763 17 6 0 -2.194711 7.255937 8.035836 18 6 0 -0.876014 7.013128 7.769670 19 6 0 2.938095 4.698261 11.320459 20 6 0 0.107464 6.424415 8.696808 21 6 0 -0.142983 6.372014 10.074294 22 6 0 0.779619 5.803820 10.938393 23 6 0 1.975769 5.285734 10.427643 24 6 0 2.242387 5.340177 9.055297 25 6 0 1.310151 5.907461 8.199254 26 6 0 0.061127 9.664454 2.744147 27 6 0 1.175338 9.353114 1.965870 28 6 0 1.265913 9.842414 0.671864 29 6 0 0.286746 10.640955 0.103449 30 6 0 -0.829744 10.957596 0.870890 31 6 0 -0.920153 10.467506 2.162864 32 1 0 4.075937 11.808953 5.890702 33 1 0 0.774304 12.537281 3.458078 34 1 0 0.973659 7.975140 5.303809 35 1 0 -2.195496 8.928287 4.118788 36 1 0 -2.751225 7.051433 8.938394 37 1 0 -1.057065 6.792587 10.479351 38 1 0 0.584426 5.766387 12.004030 39 1 0 3.171364 4.937395 8.667832 40 1 0 1.505774 5.947119 7.133986 41 1 0 1.965626 8.736277 2.373680 42 1 0 0.400126 11.002566 -0.911393 43 1 0 -1.628997 11.578424 0.483668 44 1 0 -0.935041 11.038151 4.903761 45 1 0 -0.171264 10.052922 6.171633 46 1 0 -0.415694 6.478947 3.655553 47 1 0 -2.191488 6.465242 3.611198 48 1 0 -1.283150 7.386049 2.398799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828340 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660502 4.226028 4.800452 0.000000 5 N 5.455315 3.837821 5.507728 2.827945 0.000000 6 N 5.987694 5.140832 6.077400 3.061616 1.348121 7 N 7.641828 5.253886 5.409539 4.441341 2.188839 8 N 2.555507 5.214026 7.458495 2.799407 4.384319 9 N 9.343821 12.639363 13.278572 9.056723 10.180316 10 C 7.260471 5.786893 5.977031 4.017462 2.082112 11 C 6.584027 3.949908 5.078439 3.767110 1.345143 12 C 4.072489 2.987842 5.803190 2.416293 1.449838 13 C 4.022185 2.863015 4.882997 1.405475 2.479375 14 C 2.842634 2.978220 5.882753 2.440626 3.840142 15 C 3.723275 3.831188 5.624488 2.928153 5.027477 16 C 1.734116 4.173757 7.184886 2.957820 4.272182 17 C 1.716956 6.252913 9.556498 5.014808 5.939496 18 C 2.539531 6.282312 8.831965 4.117875 5.355605 19 C 8.188707 11.525838 12.374912 8.027688 9.185435 20 C 3.984513 7.575316 9.555449 4.800531 6.068480 21 C 4.696658 8.645475 10.901186 6.118652 7.058845 22 C 6.071680 9.877473 11.715500 7.007282 7.969612 23 C 6.755359 10.156773 11.317379 6.807657 8.011264 24 C 6.293534 9.271113 10.029984 5.656559 7.155859 25 C 4.977567 7.949337 9.075869 4.519066 6.132203 26 C 5.240840 2.369253 3.620467 2.355763 2.961729 27 C 6.417439 3.621004 2.346359 2.650585 3.586587 28 C 7.575757 4.072217 1.343909 4.036257 4.584271 29 C 7.801881 3.615422 2.349614 4.946990 5.053836 30 C 6.868984 2.344340 3.607707 4.795093 4.629241 31 C 5.549122 1.353472 4.062838 3.679113 3.618498 32 H 8.065848 6.861005 6.599446 4.739271 3.123412 33 H 6.731875 3.330228 4.887759 4.255393 2.134243 34 H 4.165485 4.768260 5.749173 0.974504 3.209107 35 H 2.834445 2.249373 6.202207 3.358453 4.122656 36 H 2.452821 7.156062 10.634409 6.078518 6.864860 37 H 4.417723 8.637012 11.407141 6.614179 7.305226 38 H 6.771090 10.732110 12.757550 8.027765 8.818380 39 H 7.120633 9.729089 9.893838 5.846383 7.485961 40 H 4.918536 7.346135 8.078415 3.670587 5.633499 41 H 6.582491 4.511688 2.585896 2.263279 3.717642 42 H 8.834339 4.505982 2.589181 5.989969 6.016195 43 H 7.291891 2.556637 4.508652 5.761188 5.359193 44 H 4.094735 2.295677 6.138708 3.359560 2.079118 45 H 3.531339 3.836660 6.740429 2.705845 2.048158 46 H 4.207398 4.672454 5.544569 2.582473 5.136191 47 H 3.481063 4.401208 6.593674 3.918618 5.940825 48 H 4.619241 3.528197 4.881573 3.307365 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480456 6.441951 0.000000 9 N 9.224466 11.339796 7.628575 0.000000 10 C 1.319566 1.359512 5.768340 10.033043 0.000000 11 C 2.201648 1.320677 5.661079 11.374976 2.088874 12 C 2.435537 3.602603 3.348186 10.005428 3.474997 13 C 3.281320 4.363599 2.969765 10.016347 4.256143 14 C 4.615368 5.856768 2.477442 10.048889 5.712127 15 C 5.708734 6.853086 3.164465 10.350833 6.722556 16 C 4.747949 6.427271 1.301709 8.885662 6.007077 17 C 6.097812 8.074011 2.308075 7.753213 7.414907 18 C 5.302771 7.402020 1.381215 6.860039 6.610627 19 C 8.298105 10.464921 6.488032 1.157928 9.188499 20 C 5.691583 7.916896 2.466481 5.385885 6.925897 21 C 6.609006 8.853526 3.731774 4.830894 7.807765 22 C 7.330565 9.584803 4.877061 3.508256 8.428239 23 C 7.241251 9.463651 5.082465 2.596092 8.246528 24 C 6.413782 8.592446 4.250741 3.508548 7.414117 25 C 5.583026 7.776550 2.869326 4.832097 6.709161 26 C 3.968002 4.256248 4.434168 11.371993 4.565692 27 C 4.310763 4.309660 5.216597 11.584921 4.639530 28 C 5.374671 4.839100 6.565063 12.913614 5.453141 29 C 6.067096 5.297839 7.223612 13.977375 6.132076 30 C 5.829016 5.250566 6.683864 13.809268 6.075692 31 C 4.846762 4.747563 5.348158 12.568890 5.340406 32 H 2.099628 2.152039 6.401093 9.770063 1.080738 33 H 3.229956 2.150799 6.133838 12.303104 3.150019 34 H 3.214911 4.976162 1.978421 8.181273 4.337803 35 H 5.108555 6.101349 3.321215 10.943624 6.142848 36 H 6.974167 8.972930 3.350902 7.706307 8.280281 37 H 6.979314 9.173162 4.068956 5.637107 8.202698 38 H 8.164770 10.402284 5.836385 3.487609 9.234739 39 H 6.665370 8.738833 4.893298 3.488195 7.544914 40 H 5.159951 7.246387 2.520749 5.647888 6.256563 41 H 4.110366 4.391764 4.985089 10.808731 4.448974 42 H 7.003597 6.004538 8.298704 14.987657 6.939900 43 H 6.625799 5.928402 7.431459 14.701705 6.849015 44 H 3.264257 3.971078 4.035003 10.905832 4.128828 45 H 2.521550 4.196622 2.733633 9.136739 3.756212 46 H 5.583358 6.871573 2.968423 9.613098 6.584718 47 H 6.623825 7.853607 3.464583 10.531458 7.699818 48 H 6.029613 6.830797 4.169462 11.308875 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339705 1.550137 0.000000 14 C 4.754991 2.547374 1.559963 0.000000 15 C 5.827269 3.914047 2.551046 1.534592 0.000000 16 C 5.435075 2.956860 2.518794 1.506664 2.483361 17 C 7.216295 4.762567 4.810622 3.914175 4.677919 18 C 6.680948 4.355689 4.268595 3.669742 4.344304 19 C 10.414772 8.933222 8.936857 8.922526 9.254931 20 C 7.408265 5.334077 5.287129 4.936553 5.475487 21 C 8.397340 6.366983 6.524146 6.143340 6.765271 22 C 9.284261 7.446860 7.594006 7.342814 7.879619 23 C 9.285457 7.636647 7.628344 7.536949 7.918421 24 C 8.402846 6.804478 6.607797 6.599989 6.859472 25 C 7.418395 5.607357 5.350822 5.237080 5.548821 26 C 3.205130 2.506573 1.523982 2.531170 3.006483 27 C 3.592971 3.568790 2.536969 3.623753 3.675403 28 C 4.221266 4.698807 3.806977 4.768882 4.683788 29 C 4.521305 5.054433 4.348115 5.121327 5.137411 30 C 4.214079 4.367922 3.843130 4.414492 4.679860 31 C 3.558422 3.090519 2.553830 3.112259 3.643513 32 H 3.132476 4.460902 5.181543 6.618764 7.568353 33 H 1.081515 2.856847 3.537801 4.810482 5.840056 34 H 4.349068 2.645329 1.931023 2.509588 3.071832 35 H 4.876843 2.762382 2.165311 1.092980 2.159899 36 H 8.138789 5.719131 5.868579 4.950110 5.679095 37 H 8.632666 6.514183 6.807135 6.304159 7.042545 38 H 10.123125 8.306533 8.554091 8.274243 8.860700 39 H 8.657830 7.269000 6.956990 7.080253 7.202153 40 H 6.865122 5.126953 4.638944 4.612776 4.771666 41 H 3.906463 3.820738 2.739675 3.875068 3.819041 42 H 5.344944 6.099454 5.431051 6.173115 6.106490 43 H 4.867152 5.044433 4.688197 5.085138 5.397054 44 H 2.736012 1.091208 2.188964 2.810529 4.234353 45 H 3.312019 1.091441 2.178587 2.765484 4.189010 46 H 6.001459 4.198230 2.769883 2.164881 1.091995 47 H 6.785708 4.710393 3.502151 2.169639 1.092015 48 H 5.788096 4.239790 2.812119 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608793 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715926 3.024271 2.501929 3.721212 1.401048 22 C 5.973084 4.402285 3.774169 2.455046 2.421081 23 C 6.315438 5.195704 4.263962 1.438164 2.789793 24 C 5.539922 4.939361 3.765107 2.454999 2.421154 25 C 4.155715 3.758876 2.487239 3.722135 1.400449 26 C 3.861020 6.236324 5.758788 10.319552 6.777476 27 C 4.886738 7.252577 6.585413 10.596381 7.417759 28 C 6.136788 8.537791 7.935462 11.943662 8.799116 29 C 6.574814 8.974339 8.560612 12.967906 9.573776 30 C 5.854498 8.179356 7.946957 12.750269 9.092474 31 C 4.506596 6.813991 6.585662 11.490509 7.752097 32 H 6.802857 8.040683 7.145087 9.018808 7.253707 33 H 5.688110 7.593650 7.199280 11.311466 8.078125 34 H 2.489315 4.244973 3.229121 7.127203 3.829815 35 H 2.120823 4.259111 4.328719 9.803619 5.703619 36 H 3.488731 1.079879 2.209932 6.601516 2.936600 37 H 4.818100 2.734903 2.724663 4.588569 2.160818 38 H 6.861865 5.068425 4.649415 2.673559 3.405615 39 H 6.185306 5.879610 4.636446 2.673580 3.405811 40 H 3.776298 4.027397 2.685774 4.597581 2.150697 41 H 4.924929 7.180517 6.337259 9.863879 6.984226 42 H 7.639951 10.041082 9.638724 13.992989 10.647190 43 H 6.488303 8.720044 8.631033 13.624647 9.850623 44 H 3.342950 5.069695 4.941429 9.816791 6.063050 45 H 2.571675 3.923356 3.505815 8.053006 4.429476 46 H 2.756887 4.791189 4.174111 8.553919 5.068621 47 H 2.695079 4.494734 4.395855 9.426958 5.581244 48 H 3.437679 5.711748 5.399174 10.229327 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429137 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038213 9.086605 9.048489 7.955369 6.740419 27 C 8.739076 9.657134 9.422625 8.215974 7.123606 28 C 10.120985 11.043022 10.790850 9.565856 8.493963 29 C 10.854781 11.875892 11.752454 10.585763 9.433736 30 C 10.305427 11.423925 11.461782 10.391242 9.153574 31 C 8.942470 10.082118 10.175642 9.154060 7.887095 32 H 8.053697 8.509202 8.218693 7.431127 6.914231 33 H 9.089898 10.064524 10.129328 9.234850 8.168255 34 H 5.155039 6.041590 5.872887 4.756718 3.573811 35 H 6.798190 8.069735 8.394599 7.545759 6.169696 36 H 2.924860 4.245397 5.261182 5.279984 4.283664 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875939 39 H 3.875715 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326789 9.130181 8.762000 7.500273 6.509159 42 H 11.934081 12.945594 12.796036 11.609974 10.478174 43 H 11.013402 12.183955 12.307514 11.286105 10.016420 44 H 7.009607 8.170377 8.489781 7.732930 6.498087 45 H 5.364759 6.456086 6.741621 6.029196 4.846718 46 H 6.425421 7.411094 7.280388 6.125311 4.893910 47 H 6.780610 7.934276 8.075964 7.110784 5.798521 48 H 7.825692 8.926540 8.915952 7.805381 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533388 5.463417 6.244980 7.015304 7.070291 33 H 3.044907 3.539271 3.907298 3.884238 3.429565 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742977 4.022195 4.969735 5.021723 4.065982 36 H 7.287379 8.326567 9.605336 10.008506 9.167050 37 H 8.326545 9.166203 10.530170 11.147875 10.474803 38 H 10.060527 10.676069 12.062189 12.863665 12.365085 39 H 8.191991 8.270367 9.572119 10.686453 10.632215 40 H 5.930959 6.198339 7.549164 8.540877 8.353795 41 H 2.150785 1.082290 2.146932 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746512 3.990521 4.917615 4.969258 4.035049 45 H 3.457250 4.471187 5.688344 6.113789 5.417555 46 H 3.347458 3.694218 4.800325 5.516628 5.289999 47 H 4.007619 4.731007 5.656731 5.990203 5.435521 48 H 2.667860 3.178197 3.938751 4.281077 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376297 0.000000 33 H 2.971992 4.165201 0.000000 34 H 4.434405 4.966557 4.925403 0.000000 35 H 2.796664 7.125221 4.720284 3.515154 0.000000 36 H 7.805779 8.861860 8.518083 5.285660 5.201924 37 H 9.093279 8.518646 9.254928 5.684057 6.805439 38 H 11.009670 9.277717 10.904786 7.065625 8.938827 39 H 9.467695 7.466527 9.520804 5.037306 8.088523 40 H 7.143603 6.520168 7.581397 2.783085 5.628337 41 H 3.371842 5.124860 4.128293 3.185747 4.516326 42 H 3.388286 7.773696 4.646250 6.937073 6.028483 43 H 2.134548 7.863550 3.942382 6.556770 4.534119 44 H 2.799710 5.165083 2.694300 3.631144 2.580010 45 H 4.099140 4.604485 3.798621 2.526092 3.094591 46 H 4.288496 7.319809 6.177257 2.624051 3.062931 47 H 4.442081 8.545877 6.759366 3.893955 2.514808 48 H 3.111721 7.776586 5.647157 3.725493 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304719 0.000000 38 H 4.709145 2.464189 0.000000 39 H 6.294396 4.960136 4.302289 0.000000 40 H 4.753676 4.298189 4.959726 2.479197 0.000000 41 H 8.257290 8.866594 10.172099 7.449943 5.536368 42 H 11.070716 12.230960 13.937708 11.671658 9.565988 43 H 9.655849 11.097072 13.091897 11.581333 9.260945 44 H 5.955728 7.009058 8.972964 8.261356 6.070427 45 H 4.829089 5.474565 7.277521 6.600969 4.538303 46 H 5.804382 6.861045 8.438309 6.353448 4.009286 47 H 5.388500 6.968902 8.867566 7.527552 5.133053 48 H 6.710701 8.105469 9.918246 8.070897 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484841 5.966570 4.506738 0.000000 45 H 4.552395 7.169210 6.066719 1.778069 0.000000 46 H 3.522701 6.479637 6.126796 4.755427 4.377637 47 H 4.895983 6.910688 6.020172 4.915371 4.848565 48 H 3.518280 5.183627 4.622050 4.442281 4.752134 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358967 0.0722497 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930529780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000076 -0.000010 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000030 -0.000002966 -0.000001258 2 9 -0.000000811 -0.000001344 -0.000000208 3 9 0.000001401 0.000002813 0.000000684 4 8 0.000000416 0.000000579 0.000000290 5 7 -0.000001273 0.000000990 0.000000667 6 7 -0.000002350 0.000001352 0.000000923 7 7 -0.000002320 0.000002179 0.000001266 8 7 0.000000476 -0.000000864 -0.000000449 9 7 0.000001329 0.000001235 0.000000199 10 6 -0.000002940 0.000002298 0.000002138 11 6 -0.000003076 0.000001045 0.000001615 12 6 -0.000001840 -0.000000630 0.000000341 13 6 -0.000000208 0.000000583 -0.000000466 14 6 0.000000304 -0.000001384 -0.000000790 15 6 0.000002137 -0.000000694 -0.000000764 16 6 0.000000834 -0.000001454 -0.000000944 17 6 0.000000237 -0.000002583 -0.000001166 18 6 0.000000479 -0.000001617 -0.000000548 19 6 0.000001090 0.000000733 -0.000000033 20 6 0.000000848 -0.000001007 -0.000000698 21 6 0.000000225 -0.000001335 -0.000000856 22 6 0.000000706 -0.000001160 -0.000000420 23 6 0.000000794 0.000000316 -0.000000351 24 6 0.000001652 0.000000583 0.000000431 25 6 0.000000590 0.000000427 -0.000000245 26 6 -0.000000233 0.000000471 0.000000294 27 6 0.000000446 0.000001667 0.000000404 28 6 0.000000106 0.000001863 0.000001154 29 6 0.000000127 0.000001141 0.000000338 30 6 -0.000000481 0.000000095 0.000000095 31 6 -0.000000301 -0.000000545 0.000000451 32 1 -0.000002792 0.000002997 0.000001944 33 1 -0.000002578 0.000000722 0.000001001 34 1 0.000000538 0.000000553 0.000000146 35 1 0.000000112 -0.000001733 -0.000000753 36 1 0.000000011 -0.000003246 -0.000001390 37 1 -0.000000313 -0.000002320 -0.000000908 38 1 0.000000072 -0.000001332 -0.000000627 39 1 0.000001751 0.000001627 0.000000158 40 1 0.000001522 0.000000634 -0.000000205 41 1 0.000000905 0.000002053 0.000000497 42 1 0.000000069 0.000001530 0.000000571 43 1 -0.000000775 -0.000000463 -0.000000023 44 1 -0.000001797 -0.000000811 0.000000006 45 1 -0.000001406 -0.000000529 0.000000179 46 1 0.000002188 -0.000000248 -0.000000739 47 1 0.000002169 -0.000001641 -0.000001289 48 1 0.000001925 -0.000000581 -0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003246 RMS 0.000001266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000530 RMS 0.000000137 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 23 38 51 54 57 58 72 122 DE= -2.27D-12 DEPred=-4.97D-11 R= 4.57D-02 Trust test= 4.57D-02 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00193 0.00281 0.00380 0.00529 0.00679 Eigenvalues --- 0.00742 0.00894 0.01118 0.01604 0.01634 Eigenvalues --- 0.01657 0.01846 0.01876 0.01982 0.02107 Eigenvalues --- 0.02136 0.02152 0.02156 0.02181 0.02200 Eigenvalues --- 0.02208 0.02210 0.02213 0.02234 0.02249 Eigenvalues --- 0.02267 0.02274 0.02295 0.02366 0.02435 Eigenvalues --- 0.02498 0.02775 0.03440 0.04472 0.04628 Eigenvalues --- 0.05063 0.05233 0.05386 0.05537 0.05602 Eigenvalues --- 0.05664 0.06069 0.06794 0.07124 0.08002 Eigenvalues --- 0.08367 0.08679 0.09002 0.09474 0.12654 Eigenvalues --- 0.14469 0.15275 0.15713 0.15884 0.15948 Eigenvalues --- 0.15968 0.15978 0.15991 0.16002 0.16007 Eigenvalues --- 0.16023 0.16035 0.16343 0.17617 0.18126 Eigenvalues --- 0.19048 0.19927 0.21352 0.21982 0.22141 Eigenvalues --- 0.22506 0.22865 0.22984 0.23511 0.23771 Eigenvalues --- 0.24294 0.24457 0.24611 0.24913 0.24978 Eigenvalues --- 0.25086 0.25154 0.25924 0.26284 0.28062 Eigenvalues --- 0.29344 0.29903 0.30509 0.30892 0.32313 Eigenvalues --- 0.33450 0.34110 0.34514 0.34557 0.34633 Eigenvalues --- 0.34730 0.34793 0.35000 0.35262 0.35426 Eigenvalues --- 0.35486 0.35506 0.35551 0.35593 0.35690 Eigenvalues --- 0.35863 0.35988 0.36155 0.37079 0.37698 Eigenvalues --- 0.38332 0.39543 0.40537 0.42287 0.42609 Eigenvalues --- 0.42676 0.43606 0.45542 0.45835 0.45870 Eigenvalues --- 0.46713 0.47144 0.47365 0.47604 0.48047 Eigenvalues --- 0.48373 0.49689 0.50635 0.51853 0.53332 Eigenvalues --- 0.53702 0.54033 0.55279 0.56046 0.60424 Eigenvalues --- 0.65349 0.67989 1.30120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-2.47995637D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93097117D-03 Quartic linear search produced a step of -0.47999. Iteration 1 RMS(Cart)= 0.00002028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85971 -0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.659872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947506 6.664960 2 9 0 -2.011428 10.803173 2.889726 3 9 0 2.350514 9.529334 -0.057325 4 8 0 1.107022 8.410671 4.442306 5 7 0 1.134145 11.170761 5.057476 6 7 0 2.182778 10.901498 5.860778 7 7 0 2.701592 12.555785 4.412623 8 7 0 -0.483078 7.355947 6.490678 9 7 0 3.712707 4.224935 12.039311 10 6 0 3.095471 11.756178 5.439151 11 6 0 1.462061 12.153113 4.199067 12 6 0 -0.086748 10.392959 5.137950 13 6 0 -0.044985 9.172817 4.182738 14 6 0 -1.330253 8.307985 4.366143 15 6 0 -1.303609 7.079408 3.446981 16 6 0 -1.463269 7.860860 5.798771 17 6 0 -2.194706 7.255951 8.035845 18 6 0 -0.876008 7.013139 7.769678 19 6 0 2.938086 4.698232 11.320457 20 6 0 0.107467 6.424419 8.696815 21 6 0 -0.142994 6.371984 10.074296 22 6 0 0.779604 5.803778 10.938392 23 6 0 1.975765 5.285717 10.427644 24 6 0 2.242398 5.340194 9.055303 25 6 0 1.310164 5.907489 8.199262 26 6 0 0.061126 9.664453 2.744144 27 6 0 1.175338 9.353113 1.965868 28 6 0 1.265910 9.842408 0.671859 29 6 0 0.286739 10.640942 0.103440 30 6 0 -0.829751 10.957583 0.870882 31 6 0 -0.920156 10.467499 2.162859 32 1 0 4.075931 11.808975 5.890709 33 1 0 0.774318 12.537272 3.458050 34 1 0 0.973662 7.975153 5.303814 35 1 0 -2.195495 8.928292 4.118793 36 1 0 -2.751220 7.051451 8.938402 37 1 0 -1.057086 6.792536 10.479353 38 1 0 0.584400 5.766318 12.004027 39 1 0 3.171382 4.937431 8.667838 40 1 0 1.505799 5.947172 7.133997 41 1 0 1.965628 8.736281 2.373679 42 1 0 0.400116 11.002548 -0.911403 43 1 0 -1.629006 11.578407 0.483658 44 1 0 -0.935038 11.038162 4.903747 45 1 0 -0.171264 10.052941 6.171627 46 1 0 -0.415695 6.478948 3.655568 47 1 0 -2.191489 6.465247 3.611212 48 1 0 -1.283149 7.386047 2.398810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828337 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660500 4.226026 4.800454 0.000000 5 N 5.455314 3.837824 5.507724 2.827944 0.000000 6 N 5.987688 5.140835 6.077410 3.061622 1.348120 7 N 7.641827 5.253896 5.409538 4.441340 2.188839 8 N 2.555507 5.214027 7.458498 2.799408 4.384323 9 N 9.343822 12.639377 13.278585 9.056736 10.180349 10 C 7.260466 5.786900 5.977043 4.017467 2.082112 11 C 6.584029 3.949916 5.078429 3.767106 1.345142 12 C 4.072489 2.987839 5.803187 2.416293 1.449838 13 C 4.022184 2.863012 4.882997 1.405475 2.479374 14 C 2.842632 2.978217 5.882755 2.440625 3.840142 15 C 3.723272 3.831184 5.624492 2.928152 5.027476 16 C 1.734116 4.173755 7.184887 2.957817 4.272181 17 C 1.716956 6.252913 9.556500 5.014808 5.939501 18 C 2.539531 6.282315 8.831968 4.117877 5.355612 19 C 8.188708 11.525851 12.374923 8.027700 9.185466 20 C 3.984514 7.575321 9.555455 4.800536 6.068494 21 C 4.696658 8.645492 10.901201 6.118668 7.058883 22 C 6.071681 9.877492 11.715516 7.007298 7.969654 23 C 6.755359 10.156783 11.317389 6.807666 8.011290 24 C 6.293535 9.271112 10.029983 5.656558 7.155862 25 C 4.977567 7.949332 9.075865 4.519061 6.132197 26 C 5.240840 2.369252 3.620467 2.355764 2.961730 27 C 6.417439 3.621003 2.346359 2.650587 3.586584 28 C 7.575756 4.072216 1.343909 4.036258 4.584269 29 C 7.801879 3.615422 2.349614 4.946991 5.053837 30 C 6.868982 2.344340 3.607707 4.795093 4.629244 31 C 5.549120 1.353472 4.062838 3.679113 3.618500 32 H 8.065841 6.861012 6.599465 4.739279 3.123412 33 H 6.731880 3.330236 4.887734 4.255383 2.134242 34 H 4.165483 4.768258 5.749175 0.974504 3.209104 35 H 2.834442 2.249371 6.202210 3.358453 4.122656 36 H 2.452820 7.156061 10.634411 6.078519 6.864865 37 H 4.417723 8.637038 11.407164 6.614201 7.305279 38 H 6.771090 10.732135 12.757572 8.027786 8.818435 39 H 7.120634 9.729082 9.893830 5.846375 7.485951 40 H 4.918537 7.346119 8.078399 3.670566 5.633467 41 H 6.582492 4.511687 2.585895 2.263281 3.717637 42 H 8.834337 4.505982 2.589182 5.989970 6.016196 43 H 7.291889 2.556638 4.508652 5.761188 5.359197 44 H 4.094740 2.295673 6.138701 3.359560 2.079118 45 H 3.531338 3.836656 6.740428 2.705848 2.048158 46 H 4.207394 4.672452 5.544578 2.582476 5.136192 47 H 3.481061 4.401201 6.593678 3.918618 5.940824 48 H 4.619239 3.528193 4.881576 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480457 6.441952 0.000000 9 N 9.224503 11.339832 7.628576 0.000000 10 C 1.319566 1.359512 5.768340 10.033081 0.000000 11 C 2.201648 1.320678 5.661081 11.375009 2.088874 12 C 2.435537 3.602604 3.348193 10.005457 3.474997 13 C 3.281323 4.363600 2.969769 10.016363 4.256148 14 C 4.615369 5.856769 2.477444 10.048893 5.712129 15 C 5.708737 6.853088 3.164464 10.350825 6.722561 16 C 4.747945 6.427270 1.301709 8.885663 6.007074 17 C 6.097810 8.074014 2.308075 7.753214 7.414906 18 C 5.302774 7.402025 1.381215 6.860040 6.610630 19 C 8.298138 10.464953 6.488034 1.157928 9.188532 20 C 5.691595 7.916908 2.466481 5.385886 6.925907 21 C 6.609043 8.853565 3.731777 4.830894 7.807802 22 C 7.330608 9.584847 4.877065 3.508256 8.428283 23 C 7.241278 9.463677 5.082466 2.596092 8.246554 24 C 6.413786 8.592444 4.250739 3.508549 7.414117 25 C 5.583018 7.776538 2.869322 4.832098 6.709150 26 C 3.968009 4.256253 4.434171 11.372007 4.565701 27 C 4.310772 4.309660 5.216600 11.584934 4.639540 28 C 5.374681 4.839103 6.565066 12.913627 5.453153 29 C 6.067107 5.297848 7.223614 13.977389 6.132091 30 C 5.829025 5.250577 6.683866 13.809282 6.075706 31 C 4.846768 4.747572 5.348160 12.568904 5.340417 32 H 2.099629 2.152039 6.401093 9.770103 1.080738 33 H 3.229956 2.150799 6.133841 12.303134 3.150019 34 H 3.214912 4.976158 1.978422 8.181285 4.337803 35 H 5.108554 6.101352 3.321216 10.943629 6.142850 36 H 6.974165 8.972933 3.350902 7.706308 8.280279 37 H 6.979364 9.173217 4.068962 5.637106 8.202750 38 H 8.164826 10.402344 5.836390 3.487609 9.234797 39 H 6.665360 8.738814 4.893294 3.488196 7.544898 40 H 5.159916 7.246348 2.520741 5.647889 6.256525 41 H 4.110374 4.391759 4.985094 10.808745 4.448982 42 H 7.003608 6.004548 8.298707 14.987671 6.939916 43 H 6.625807 5.928416 7.431461 14.701720 6.849029 44 H 3.264255 3.971077 4.035013 10.905864 4.128826 45 H 2.521546 4.196621 2.733642 9.136772 3.756208 46 H 5.583365 6.871577 2.968420 9.613086 6.584726 47 H 6.623827 7.853608 3.464583 10.531447 7.699822 48 H 6.029616 6.830798 4.169460 11.308867 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339703 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827267 3.914046 2.551046 1.534591 0.000000 16 C 5.435075 2.956860 2.518794 1.506664 2.483360 17 C 7.216300 4.762573 4.810624 3.914175 4.677915 18 C 6.680955 4.355699 4.268600 3.669743 4.344301 19 C 10.414802 8.933249 8.936871 8.922529 9.254923 20 C 7.408278 5.334093 5.287137 4.936555 5.475482 21 C 8.397379 6.367018 6.524165 6.143345 6.765263 22 C 9.284304 7.446897 7.594026 7.342820 7.879610 23 C 9.285482 7.636671 7.628357 7.536952 7.918414 24 C 8.402846 6.804485 6.607799 6.599988 6.859468 25 C 7.418386 5.607356 5.350819 5.237078 5.548818 26 C 3.205129 2.506571 1.523981 2.531170 3.006483 27 C 3.592964 3.568788 2.536969 3.623755 3.675406 28 C 4.221259 4.698804 3.806976 4.768883 4.683791 29 C 4.521305 5.054431 4.348115 5.121327 5.137411 30 C 4.214084 4.367920 3.843129 4.414490 4.679858 31 C 3.558426 3.090517 2.553829 3.112257 3.643511 32 H 3.132476 4.460902 5.181549 6.618766 7.568360 33 H 1.081515 2.856847 3.537794 4.810480 5.840050 34 H 4.349062 2.645329 1.931024 2.509587 3.071832 35 H 4.876846 2.762380 2.165311 1.092980 2.159899 36 H 8.138795 5.719137 5.868581 4.950109 5.679090 37 H 8.632721 6.514230 6.807161 6.304169 7.042537 38 H 10.123182 8.306579 8.554117 8.274251 8.860689 39 H 8.657815 7.268997 6.956985 7.080249 7.202150 40 H 6.865087 5.126932 4.638927 4.612769 4.771668 41 H 3.906451 3.820736 2.739676 3.875072 3.819047 42 H 5.344945 6.099452 5.431050 6.173115 6.106490 43 H 4.867160 5.044431 4.688196 5.085136 5.397051 44 H 2.736013 1.091208 2.188963 2.810531 4.234353 45 H 3.312018 1.091441 2.178587 2.765483 4.189009 46 H 6.001459 4.198232 2.769886 2.164881 1.091995 47 H 6.785707 4.710392 3.502150 2.169639 1.092015 48 H 5.788093 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715929 3.024269 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195705 4.263963 1.438164 2.789794 24 C 5.539921 4.939363 3.765107 2.454999 2.421154 25 C 4.155712 3.758878 2.487238 3.722135 1.400448 26 C 3.861020 6.236326 5.758792 10.319564 6.777482 27 C 4.886739 7.252579 6.585417 10.596393 7.417765 28 C 6.136788 8.537792 7.935465 11.943674 8.799122 29 C 6.574814 8.974339 8.560616 12.967918 9.573781 30 C 5.854497 8.179357 7.946960 12.750282 9.092479 31 C 4.506595 6.813992 6.585665 11.490522 7.752102 32 H 6.802853 8.040679 7.145088 9.018843 7.253715 33 H 5.688111 7.593659 7.199289 11.311494 8.078138 34 H 2.489313 4.244973 3.229123 7.127213 3.829820 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818106 2.734898 2.724664 4.588569 2.160818 38 H 6.861869 5.068422 4.649415 2.673559 3.405615 39 H 6.185303 5.879613 4.636446 2.673580 3.405811 40 H 3.776293 4.027402 2.685774 4.597581 2.150696 41 H 4.924932 7.180520 6.337265 9.863891 6.984233 42 H 7.639951 10.041083 9.638727 13.993002 10.647195 43 H 6.488302 8.720044 8.631035 13.624660 9.850628 44 H 3.342955 5.069707 4.941443 9.816821 6.063069 45 H 2.571676 3.923362 3.505827 8.053038 4.429496 46 H 2.756885 4.791184 4.174105 8.553907 5.068613 47 H 2.695079 4.494730 4.395852 9.426948 5.581238 48 H 3.437678 5.711744 5.399171 10.229319 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038231 9.086624 9.048500 7.955369 6.740415 27 C 8.739093 9.657151 9.422635 8.215974 7.123602 28 C 10.121001 11.043039 10.790860 9.565855 8.493959 29 C 10.854798 11.875910 11.752464 10.585763 9.433732 30 C 10.305445 11.423944 11.461792 10.391242 9.153570 31 C 8.942487 10.082136 10.175652 9.154059 7.887090 32 H 8.053733 8.509246 8.218721 7.431126 6.914219 33 H 9.089937 10.064566 10.129351 9.234849 8.168246 34 H 5.155053 6.041605 5.872896 4.756718 3.573806 35 H 6.798197 8.069741 8.394603 7.545758 6.169694 36 H 2.924855 4.245394 5.261184 5.279990 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326805 9.130199 8.762011 7.500273 6.509156 42 H 11.934098 12.945612 12.796047 11.609974 10.478170 43 H 11.013420 12.183974 12.307525 11.286105 10.016416 44 H 7.009646 8.170417 8.489808 7.732940 6.498089 45 H 5.364799 6.456127 6.741649 6.029207 4.846721 46 H 6.425409 7.411081 7.280377 6.125305 4.893906 47 H 6.780596 7.934261 8.075954 7.110782 5.798523 48 H 7.825686 8.926533 8.915945 7.805376 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533400 5.463431 6.244998 7.015323 7.070308 33 H 3.044896 3.539250 3.907277 3.884225 3.429561 34 H 3.199745 3.616812 5.002705 5.884061 5.638978 35 H 2.742978 4.022198 4.969737 5.021724 4.065982 36 H 7.287380 8.326569 9.605337 10.008506 9.167050 37 H 8.326570 9.166226 10.530193 11.147899 10.474828 38 H 10.060552 10.676092 12.062213 12.863689 12.365111 39 H 8.191983 8.270359 9.572110 10.686445 10.632207 40 H 5.930942 6.198322 7.549147 8.540861 8.353779 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990515 4.917608 4.969252 4.035043 45 H 3.457249 4.471186 5.688342 6.113788 5.417553 46 H 3.347461 3.694225 4.800331 5.516631 5.290000 47 H 4.007618 4.731010 5.656732 5.990201 5.435516 48 H 2.667858 3.178199 3.938752 4.281076 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376309 0.000000 33 H 2.971990 4.165201 0.000000 34 H 4.434404 4.966559 4.925394 0.000000 35 H 2.796664 7.125223 4.720287 3.515153 0.000000 36 H 7.805778 8.861855 8.518093 5.285660 5.201922 37 H 9.093305 8.518696 9.254984 5.684076 6.805450 38 H 11.009695 9.277777 10.904843 7.065644 8.938836 39 H 9.467687 7.466511 9.520787 5.037300 8.088519 40 H 7.143587 6.520129 7.581363 2.783064 5.628330 41 H 3.371842 5.124874 4.128270 3.185750 4.516330 42 H 3.388286 7.773717 4.646238 6.937075 6.028484 43 H 2.134549 7.863567 3.942385 6.556769 4.534119 44 H 2.799705 5.165081 2.694302 3.631145 2.580011 45 H 4.099137 4.604481 3.798622 2.526095 3.094587 46 H 4.288497 7.319820 6.177252 2.624055 3.062932 47 H 4.442076 8.545882 6.759361 3.893957 2.514805 48 H 3.111718 7.776593 5.647148 3.725493 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709138 2.464189 0.000000 39 H 6.294403 4.960135 4.302289 0.000000 40 H 4.753685 4.298188 4.959725 2.479197 0.000000 41 H 8.257294 8.866617 10.172122 7.449935 5.536352 42 H 11.070716 12.230984 13.937733 11.671651 9.565972 43 H 9.655848 11.097098 13.091923 11.581325 9.260930 44 H 5.955740 7.009110 8.973015 8.261356 6.070410 45 H 4.829095 5.474616 7.277571 6.600970 4.538285 46 H 5.804376 6.861032 8.438293 6.353444 4.009288 47 H 5.388496 6.968884 8.867547 7.527555 5.133065 48 H 6.710697 8.105463 9.918238 8.070891 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484837 5.966563 4.506733 0.000000 45 H 4.552396 7.169208 6.066717 1.778070 0.000000 46 H 3.522711 6.479640 6.126795 4.755429 4.377639 47 H 4.895989 6.910685 6.020165 4.915371 4.848565 48 H 3.518284 5.183626 4.622046 4.442279 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923861542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000035 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2401 2232. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000070 -0.000002945 -0.000001221 2 9 -0.000000988 -0.000001306 -0.000000242 3 9 0.000000994 0.000002890 0.000000962 4 8 0.000000417 0.000000917 0.000000211 5 7 -0.000002099 0.000000755 0.000000861 6 7 -0.000001991 0.000001397 0.000001230 7 7 -0.000002973 0.000002149 0.000001690 8 7 0.000000724 -0.000000973 -0.000000487 9 7 0.000001388 0.000001238 0.000000222 10 6 -0.000002646 0.000002211 0.000001592 11 6 -0.000002354 0.000001298 0.000001183 12 6 -0.000001386 -0.000000293 0.000000253 13 6 -0.000000042 -0.000000089 0.000000081 14 6 0.000000477 -0.000001132 -0.000000625 15 6 0.000001894 -0.000000902 -0.000000892 16 6 0.000000335 -0.000001429 -0.000000795 17 6 0.000000246 -0.000002639 -0.000001190 18 6 0.000000377 -0.000001494 -0.000000696 19 6 0.000000840 0.000000897 -0.000000250 20 6 0.000000595 -0.000000937 -0.000000564 21 6 0.000000214 -0.000001398 -0.000000664 22 6 0.000000597 -0.000000956 -0.000000481 23 6 0.000001038 0.000000176 -0.000000127 24 6 0.000001398 0.000000660 0.000000098 25 6 0.000001172 0.000000120 -0.000000238 26 6 -0.000000063 0.000000395 0.000000302 27 6 0.000000594 0.000001461 0.000000390 28 6 0.000000565 0.000001878 0.000000488 29 6 0.000000028 0.000001163 0.000000577 30 6 -0.000000412 0.000000086 0.000000108 31 6 -0.000000572 -0.000000175 -0.000000083 32 1 -0.000002819 0.000002918 0.000001994 33 1 -0.000002629 0.000000803 0.000001101 34 1 0.000000487 0.000000514 0.000000099 35 1 0.000000111 -0.000001764 -0.000000760 36 1 0.000000033 -0.000003286 -0.000001375 37 1 -0.000000276 -0.000002234 -0.000000872 38 1 0.000000057 -0.000001239 -0.000000581 39 1 0.000001767 0.000001573 0.000000134 40 1 0.000001497 0.000000553 -0.000000225 41 1 0.000000880 0.000001996 0.000000609 42 1 0.000000128 0.000001510 0.000000598 43 1 -0.000000774 -0.000000468 0.000000055 44 1 -0.000001872 -0.000000871 0.000000115 45 1 -0.000001504 -0.000000612 0.000000214 46 1 0.000002262 -0.000000210 -0.000000706 47 1 0.000002271 -0.000001618 -0.000001302 48 1 0.000001941 -0.000000587 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000063 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 72 123 DE= -2.50D-11 DEPred=-3.66D-11 R= 6.83D-01 Trust test= 6.83D-01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00191 0.00268 0.00351 0.00472 0.00565 Eigenvalues --- 0.00745 0.00892 0.01143 0.01615 0.01643 Eigenvalues --- 0.01648 0.01828 0.01872 0.01980 0.02107 Eigenvalues --- 0.02135 0.02151 0.02155 0.02180 0.02200 Eigenvalues --- 0.02209 0.02210 0.02220 0.02234 0.02249 Eigenvalues --- 0.02266 0.02274 0.02294 0.02368 0.02432 Eigenvalues --- 0.02496 0.02695 0.03433 0.04459 0.04616 Eigenvalues --- 0.05039 0.05248 0.05427 0.05519 0.05590 Eigenvalues --- 0.05667 0.06056 0.06794 0.07144 0.08019 Eigenvalues --- 0.08386 0.08781 0.09050 0.09566 0.12650 Eigenvalues --- 0.14441 0.15279 0.15750 0.15883 0.15951 Eigenvalues --- 0.15966 0.15980 0.15990 0.16002 0.16007 Eigenvalues --- 0.16023 0.16034 0.16337 0.17588 0.18119 Eigenvalues --- 0.19119 0.20030 0.21282 0.21978 0.22171 Eigenvalues --- 0.22458 0.22866 0.22976 0.23522 0.23766 Eigenvalues --- 0.24297 0.24462 0.24627 0.24904 0.24972 Eigenvalues --- 0.25066 0.25154 0.25926 0.26269 0.28315 Eigenvalues --- 0.29358 0.29980 0.30514 0.30880 0.32287 Eigenvalues --- 0.33449 0.34108 0.34527 0.34556 0.34633 Eigenvalues --- 0.34728 0.34816 0.35034 0.35268 0.35433 Eigenvalues --- 0.35488 0.35509 0.35552 0.35595 0.35708 Eigenvalues --- 0.35843 0.35997 0.36155 0.37158 0.37815 Eigenvalues --- 0.38527 0.39558 0.40589 0.42266 0.42574 Eigenvalues --- 0.42745 0.43618 0.45538 0.45830 0.45871 Eigenvalues --- 0.46728 0.47166 0.47504 0.47604 0.48054 Eigenvalues --- 0.48348 0.49674 0.50522 0.51832 0.53491 Eigenvalues --- 0.54000 0.54684 0.55579 0.56077 0.60419 Eigenvalues --- 0.65348 0.68145 1.30108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.33432647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63214 0.36786 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 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-0.00019 D98 -3.13388 -0.00000 -0.00000 -0.00000 -0.00000 -3.13388 D99 3.13786 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 -0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 -0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.453737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947512 6.664961 2 9 0 -2.011432 10.803168 2.889722 3 9 0 2.350523 9.529346 -0.057318 4 8 0 1.107022 8.410674 4.442308 5 7 0 1.134138 11.170762 5.057480 6 7 0 2.182770 10.901498 5.860783 7 7 0 2.701588 12.555781 4.412625 8 7 0 -0.483079 7.355942 6.490675 9 7 0 3.712711 4.224939 12.039306 10 6 0 3.095465 11.756174 5.439155 11 6 0 1.462056 12.153111 4.199069 12 6 0 -0.086754 10.392959 5.137951 13 6 0 -0.044987 9.172817 4.182738 14 6 0 -1.330253 8.307980 4.366141 15 6 0 -1.303603 7.079402 3.446980 16 6 0 -1.463269 7.860857 5.798769 17 6 0 -2.194704 7.255958 8.035846 18 6 0 -0.876009 7.013139 7.769677 19 6 0 2.938088 4.698233 11.320453 20 6 0 0.107466 6.424418 8.696813 21 6 0 -0.142985 6.372001 10.074297 22 6 0 0.779615 5.803796 10.938392 23 6 0 1.975766 5.285716 10.427640 24 6 0 2.242388 5.340173 9.055297 25 6 0 1.310154 5.907468 8.199257 26 6 0 0.061126 9.664454 2.744144 27 6 0 1.175341 9.353118 1.965871 28 6 0 1.265915 9.842415 0.671864 29 6 0 0.286743 10.640947 0.103443 30 6 0 -0.829750 10.957584 0.870882 31 6 0 -0.920158 10.467498 2.162857 32 1 0 4.075925 11.808971 5.890713 33 1 0 0.774315 12.537270 3.458051 34 1 0 0.973661 7.975153 5.303814 35 1 0 -2.195496 8.928284 4.118788 36 1 0 -2.751218 7.051461 8.938405 37 1 0 -1.057068 6.792569 10.479356 38 1 0 0.584418 5.766352 12.004029 39 1 0 3.171365 4.937396 8.667830 40 1 0 1.505780 5.947137 7.133990 41 1 0 1.965632 8.736289 2.373684 42 1 0 0.400123 11.002556 -0.911400 43 1 0 -1.629005 11.578406 0.483656 44 1 0 -0.935045 11.038160 4.903745 45 1 0 -0.171273 10.052939 6.171627 46 1 0 -0.415688 6.478945 3.655571 47 1 0 -2.191482 6.465240 3.611210 48 1 0 -1.283140 7.386040 2.398809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660498 4.226027 4.800453 0.000000 5 N 5.455304 3.837826 5.507721 2.827942 0.000000 6 N 5.987676 5.140837 6.077405 3.061618 1.348120 7 N 7.641817 5.253898 5.409523 4.441332 2.188839 8 N 2.555507 5.214029 7.458498 2.799409 4.384324 9 N 9.343822 12.639376 13.278577 9.056732 10.180344 10 C 7.260454 5.786901 5.977032 4.017460 2.082112 11 C 6.584019 3.949919 5.078419 3.767100 1.345142 12 C 4.072479 2.987840 5.803185 2.416293 1.449838 13 C 4.022180 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978218 5.882757 2.440626 3.840142 15 C 3.723278 3.831186 5.624496 2.928151 5.027476 16 C 1.734116 4.173755 7.184888 2.957817 4.272178 17 C 1.716956 6.252910 9.556499 5.014806 5.939491 18 C 2.539531 6.282314 8.831968 4.117876 5.355608 19 C 8.188707 11.525850 12.374916 8.027696 9.185462 20 C 3.984513 7.575321 9.555453 4.800536 6.068491 21 C 4.696659 8.645487 10.901193 6.118660 7.058867 22 C 6.071682 9.877487 11.715507 7.007291 7.969639 23 C 6.755359 10.156783 11.317384 6.807664 8.011288 24 C 6.293534 9.271117 10.029985 5.656563 7.155874 25 C 4.977566 7.949338 9.075869 4.519068 6.132211 26 C 5.240837 2.369253 3.620467 2.355763 2.961730 27 C 6.417438 3.621003 2.346359 2.650586 3.586582 28 C 7.575756 4.072216 1.343909 4.036258 4.584267 29 C 7.801879 3.615422 2.349614 4.946991 5.053836 30 C 6.868980 2.344340 3.607707 4.795093 4.629244 31 C 5.549117 1.353472 4.062838 3.679113 3.618501 32 H 8.065828 6.861013 6.599452 4.739271 3.123412 33 H 6.731872 3.330239 4.887725 4.255379 2.134242 34 H 4.165481 4.768259 5.749174 0.974504 3.209105 35 H 2.834442 2.249372 6.202211 3.358453 4.122658 36 H 2.452820 7.156057 10.634411 6.078517 6.864853 37 H 4.417725 8.637029 11.407152 6.614189 7.305252 38 H 6.771092 10.732127 12.757560 8.027776 8.818412 39 H 7.120633 9.729090 9.893836 5.846385 7.485972 40 H 4.918535 7.346130 8.078410 3.670582 5.633496 41 H 6.582492 4.511688 2.585895 2.263281 3.717634 42 H 8.834337 4.505982 2.589182 5.989970 6.016194 43 H 7.291887 2.556638 4.508652 5.761188 5.359198 44 H 4.094731 2.295675 6.138699 3.359560 2.079118 45 H 3.531325 3.836656 6.740427 2.705849 2.048158 46 H 4.207399 4.672455 5.544584 2.582475 5.136191 47 H 3.481071 4.401203 6.593682 3.918618 5.940824 48 H 4.619245 3.528196 4.881580 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480456 6.441950 0.000000 9 N 9.224496 11.339822 7.628574 0.000000 10 C 1.319566 1.359512 5.768338 10.033071 0.000000 11 C 2.201648 1.320678 5.661081 11.375002 2.088874 12 C 2.435536 3.602604 3.348195 10.005454 3.474997 13 C 3.281322 4.363596 2.969769 10.016359 4.256144 14 C 4.615367 5.856766 2.477443 10.048890 5.712126 15 C 5.708734 6.853083 3.164460 10.350818 6.722555 16 C 4.747941 6.427266 1.301709 8.885662 6.007069 17 C 6.097798 8.074004 2.308075 7.753214 7.414894 18 C 5.302767 7.402019 1.381215 6.860040 6.610622 19 C 8.298132 10.464945 6.488032 1.157928 9.188524 20 C 5.691590 7.916903 2.466481 5.385885 6.925901 21 C 6.609022 8.853545 3.731776 4.830893 7.807780 22 C 7.330589 9.584828 4.877063 3.508256 8.428261 23 C 7.241274 9.463671 5.082465 2.596092 8.246548 24 C 6.413798 8.592454 4.250739 3.508548 7.414128 25 C 5.583033 7.776551 2.869323 4.832098 6.709163 26 C 3.968008 4.256248 4.434172 11.372003 4.565697 27 C 4.310769 4.309650 5.216600 11.584929 4.639531 28 C 5.374678 4.839092 6.565066 12.913621 5.453145 29 C 6.067105 5.297840 7.223615 13.977384 6.132085 30 C 5.829025 5.250574 6.683867 13.809279 6.075704 31 C 4.846769 4.747571 5.348161 12.568901 5.340416 32 H 2.099629 2.152039 6.401089 9.770091 1.080738 33 H 3.229956 2.150799 6.133841 12.303129 3.150019 34 H 3.214911 4.976154 1.978422 8.181281 4.337798 35 H 5.108554 6.101353 3.321216 10.943627 6.142849 36 H 6.974151 8.972921 3.350902 7.706309 8.280265 37 H 6.979331 9.173186 4.068959 5.637106 8.202716 38 H 8.164798 10.402316 5.836388 3.487609 9.234766 39 H 6.665384 8.738836 4.893295 3.488195 7.544922 40 H 5.159948 7.246376 2.520743 5.647888 6.256555 41 H 4.110369 4.391746 4.985093 10.808738 4.448971 42 H 7.003606 6.004539 8.298707 14.987666 6.939910 43 H 6.625808 5.928415 7.431462 14.701717 6.849029 44 H 3.264256 3.971079 4.035016 10.905863 4.128828 45 H 2.521546 4.196623 2.733644 9.136771 3.756209 46 H 5.583361 6.871571 2.968414 9.613077 6.584719 47 H 6.623824 7.853604 3.464579 10.531441 7.699817 48 H 6.029613 6.830793 4.169457 11.308858 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754990 2.547374 1.559963 0.000000 15 C 5.827265 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956859 2.518793 1.506664 2.483360 17 C 7.216292 4.762565 4.810621 3.914175 4.677919 18 C 6.680951 4.355696 4.268599 3.669743 4.344299 19 C 10.414796 8.933247 8.936868 8.922526 9.254917 20 C 7.408275 5.334092 5.287136 4.936554 5.475478 21 C 8.397362 6.367007 6.524158 6.143343 6.765262 22 C 9.284288 7.446887 7.594019 7.342817 7.879608 23 C 9.285478 7.636670 7.628355 7.536950 7.918408 24 C 8.402856 6.804495 6.607804 6.599987 6.859459 25 C 7.418398 5.607368 5.350825 5.237078 5.548809 26 C 3.205125 2.506571 1.523982 2.531171 3.006485 27 C 3.592956 3.568787 2.536968 3.623756 3.675409 28 C 4.221251 4.698803 3.806976 4.768885 4.683795 29 C 4.521300 5.054430 4.348115 5.121328 5.137416 30 C 4.214082 4.367920 3.843129 4.414492 4.679863 31 C 3.558426 3.090518 2.553829 3.112258 3.643514 32 H 3.132475 4.460901 5.181545 6.618762 7.568353 33 H 1.081515 2.856847 3.537792 4.810480 5.840050 34 H 4.349060 2.645331 1.931024 2.509586 3.071829 35 H 4.876847 2.762382 2.165312 1.092980 2.159899 36 H 8.138785 5.719128 5.868577 4.950109 5.679095 37 H 8.632694 6.514210 6.807150 6.304165 7.042539 38 H 10.123159 8.306563 8.554107 8.274248 8.860689 39 H 8.657835 7.269013 6.956993 7.080249 7.202138 40 H 6.865113 5.126955 4.638941 4.612770 4.771655 41 H 3.906443 3.820735 2.739676 3.875073 3.819049 42 H 5.344939 6.099451 5.431050 6.173117 6.106495 43 H 4.867160 5.044431 4.688196 5.085138 5.397056 44 H 2.736015 1.091208 2.188964 2.810532 4.234355 45 H 3.312019 1.091441 2.178587 2.765483 4.189008 46 H 6.001456 4.198232 2.769886 2.164881 1.091995 47 H 6.785705 4.710392 3.502151 2.169638 1.092015 48 H 5.788091 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715928 3.024271 2.501930 3.721212 1.401048 22 C 5.973086 4.402286 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939362 3.765107 2.454999 2.421154 25 C 4.155713 3.758877 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758791 10.319561 6.777481 27 C 4.886739 7.252578 6.585416 10.596388 7.417764 28 C 6.136789 8.537792 7.935465 11.943669 8.799121 29 C 6.574814 8.974339 8.560615 12.967914 9.573780 30 C 5.854497 8.179355 7.946960 12.750279 9.092479 31 C 4.506595 6.813990 6.585664 11.490520 7.752102 32 H 6.802847 8.040667 7.145079 9.018833 7.253708 33 H 5.688109 7.593652 7.199286 11.311489 8.078136 34 H 2.489312 4.244971 3.229122 7.127210 3.829819 35 H 2.120823 4.259110 4.328720 9.803622 5.703621 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818105 2.734902 2.724664 4.588569 2.160818 38 H 6.861868 5.068424 4.649415 2.673559 3.405615 39 H 6.185303 5.879612 4.636445 2.673580 3.405811 40 H 3.776293 4.027398 2.685773 4.597580 2.150696 41 H 4.924932 7.180519 6.337264 9.863886 6.984231 42 H 7.639952 10.041082 9.638727 13.992997 10.647194 43 H 6.488302 8.720043 8.631035 13.624658 9.850628 44 H 3.342954 5.069700 4.941442 9.816821 6.063070 45 H 2.571672 3.923352 3.505824 8.053038 4.429495 46 H 2.756884 4.791186 4.174103 8.553898 5.068608 47 H 2.695081 4.494736 4.395852 9.426942 5.581235 48 H 3.437678 5.711747 5.399170 10.229311 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038224 9.086617 9.048498 7.955373 6.740421 27 C 8.739085 9.657144 9.422631 8.215977 7.123607 28 C 10.120994 11.043032 10.790856 9.565858 8.493964 29 C 10.854791 11.875903 11.752461 10.585766 9.433737 30 C 10.305439 11.423938 11.461791 10.391246 9.153575 31 C 8.942481 10.082131 10.175651 9.154063 7.887096 32 H 8.053708 8.509222 8.218712 7.431137 6.914232 33 H 9.089922 10.064552 10.129348 9.234858 8.168258 34 H 5.155046 6.041599 5.872894 4.756723 3.573813 35 H 6.798196 8.069740 8.394602 7.545759 6.169695 36 H 2.924859 4.245397 5.261184 5.279988 4.283667 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326797 9.130190 8.762007 7.500276 6.509161 42 H 11.934091 12.945605 12.796044 11.609977 10.478174 43 H 11.013414 12.183968 12.307524 11.286109 10.016421 44 H 7.009636 8.170409 8.489809 7.732950 6.498101 45 H 5.364787 6.456118 6.741650 6.029219 4.846735 46 H 6.425406 7.411077 7.280369 6.125293 4.893894 47 H 6.780599 7.934263 8.075949 7.110771 5.798512 48 H 7.825685 8.926530 8.915939 7.805367 6.523538 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533395 5.463422 6.244989 7.015317 7.070305 33 H 3.044893 3.539244 3.907269 3.884219 3.429559 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022198 4.969738 5.021725 4.065983 36 H 7.287378 8.326567 9.605336 10.008505 9.167048 37 H 8.326559 9.166215 10.530182 11.147888 10.474818 38 H 10.060542 10.676081 12.062201 12.863679 12.365101 39 H 8.191991 8.270367 9.572117 10.686452 10.632214 40 H 5.930954 6.198334 7.549159 8.540872 8.353789 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990514 4.917607 4.969250 4.035043 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347465 3.694230 4.800337 5.516637 5.290005 47 H 4.007620 4.731013 5.656736 5.990205 5.435519 48 H 2.667860 3.178201 3.938756 4.281082 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376308 0.000000 33 H 2.971990 4.165201 0.000000 34 H 4.434404 4.966553 4.925393 0.000000 35 H 2.796665 7.125223 4.720289 3.515153 0.000000 36 H 7.805776 8.861840 8.518084 5.285658 5.201922 37 H 9.093294 8.518659 9.254960 5.684065 6.805448 38 H 11.009686 9.277742 10.904822 7.065634 8.938834 39 H 9.467695 7.466535 9.520805 5.037308 8.088520 40 H 7.143598 6.520159 7.581386 2.783081 5.628332 41 H 3.371842 5.124862 4.128262 3.185749 4.516330 42 H 3.388286 7.773710 4.646232 6.937074 6.028485 43 H 2.134549 7.863565 3.942384 6.556770 4.534120 44 H 2.799705 5.165082 2.694304 3.631147 2.580014 45 H 4.099137 4.604482 3.798622 2.526097 3.094588 46 H 4.288501 7.319811 6.177251 2.624050 3.062932 47 H 4.442078 8.545876 6.759361 3.893954 2.514804 48 H 3.111721 7.776586 5.647148 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304713 0.000000 38 H 4.709143 2.464189 0.000000 39 H 6.294400 4.960135 4.302289 0.000000 40 H 4.753680 4.298188 4.959725 2.479197 0.000000 41 H 8.257292 8.866605 10.172110 7.449943 5.536365 42 H 11.070716 12.230973 13.937722 11.671657 9.565983 43 H 9.655846 11.097088 13.091914 11.581333 9.260940 44 H 5.955731 7.009092 8.973002 8.261372 6.070431 45 H 4.829083 5.474594 7.277555 6.600988 4.538310 46 H 5.804379 6.861033 8.438291 6.353429 4.009271 47 H 5.388503 6.968893 8.867552 7.527539 5.133045 48 H 6.710701 8.105465 9.918236 8.070879 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484836 5.966561 4.506732 0.000000 45 H 4.552395 7.169207 6.066716 1.778070 0.000000 46 H 3.522715 6.479647 6.126801 4.755431 4.377638 47 H 4.895991 6.910691 6.020170 4.915373 4.848563 48 H 3.518284 5.183632 4.622052 4.442281 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928991363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000009 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2757. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2632 430. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2757. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2246 204. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000085 -0.000002951 -0.000001278 2 9 -0.000000941 -0.000001352 -0.000000265 3 9 0.000001087 0.000002885 0.000000840 4 8 0.000000407 0.000000809 0.000000273 5 7 -0.000001821 0.000000788 0.000000843 6 7 -0.000002102 0.000001367 0.000001039 7 7 -0.000002887 0.000002084 0.000001639 8 7 0.000000482 -0.000000870 -0.000000609 9 7 0.000001201 0.000001239 0.000000085 10 6 -0.000002647 0.000002312 0.000001854 11 6 -0.000002689 0.000001173 0.000001252 12 6 -0.000001460 -0.000000342 0.000000307 13 6 -0.000000161 0.000000115 -0.000000133 14 6 0.000000586 -0.000001106 -0.000000579 15 6 0.000001886 -0.000000812 -0.000000835 16 6 0.000000468 -0.000001593 -0.000000709 17 6 0.000000125 -0.000002626 -0.000001110 18 6 0.000000503 -0.000001515 -0.000000762 19 6 0.000001306 0.000000737 0.000000157 20 6 0.000000691 -0.000000921 -0.000000532 21 6 0.000000198 -0.000001471 -0.000000657 22 6 0.000000351 -0.000000892 -0.000000509 23 6 0.000000913 0.000000206 -0.000000248 24 6 0.000001376 0.000000746 -0.000000047 25 6 0.000001167 0.000000233 -0.000000284 26 6 -0.000000048 0.000000384 0.000000116 27 6 0.000000472 0.000001505 0.000000481 28 6 0.000000478 0.000001810 0.000000790 29 6 0.000000133 0.000001185 0.000000339 30 6 -0.000000469 0.000000108 0.000000206 31 6 -0.000000440 -0.000000323 0.000000195 32 1 -0.000002794 0.000002962 0.000001994 33 1 -0.000002547 0.000000797 0.000001034 34 1 0.000000525 0.000000552 0.000000096 35 1 0.000000119 -0.000001739 -0.000000763 36 1 0.000000042 -0.000003289 -0.000001349 37 1 -0.000000297 -0.000002280 -0.000000871 38 1 0.000000043 -0.000001323 -0.000000535 39 1 0.000001844 0.000001582 0.000000132 40 1 0.000001530 0.000000593 -0.000000190 41 1 0.000000848 0.000002050 0.000000562 42 1 0.000000107 0.000001499 0.000000574 43 1 -0.000000832 -0.000000457 0.000000018 44 1 -0.000001853 -0.000000876 0.000000104 45 1 -0.000001444 -0.000000533 0.000000180 46 1 0.000002239 -0.000000193 -0.000000729 47 1 0.000002266 -0.000001640 -0.000001317 48 1 0.000001955 -0.000000621 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000051 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 58 72 124 DE= -5.00D-12 DEPred=-1.45D-11 R= 3.44D-01 Trust test= 3.44D-01 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00279 0.00378 0.00538 0.00686 Eigenvalues --- 0.00739 0.00902 0.01131 0.01605 0.01641 Eigenvalues --- 0.01660 0.01840 0.01873 0.01982 0.02107 Eigenvalues --- 0.02136 0.02152 0.02156 0.02181 0.02200 Eigenvalues --- 0.02208 0.02210 0.02215 0.02234 0.02249 Eigenvalues --- 0.02266 0.02274 0.02295 0.02369 0.02433 Eigenvalues --- 0.02498 0.02771 0.03435 0.04475 0.04631 Eigenvalues --- 0.05068 0.05241 0.05408 0.05534 0.05599 Eigenvalues --- 0.05666 0.06071 0.06797 0.07127 0.08018 Eigenvalues --- 0.08374 0.08738 0.09019 0.09514 0.12660 Eigenvalues --- 0.14454 0.15280 0.15728 0.15883 0.15949 Eigenvalues --- 0.15967 0.15978 0.15991 0.16002 0.16007 Eigenvalues --- 0.16023 0.16035 0.16339 0.17613 0.18118 Eigenvalues --- 0.19047 0.19944 0.21403 0.21982 0.22146 Eigenvalues --- 0.22490 0.22865 0.22997 0.23511 0.23769 Eigenvalues --- 0.24297 0.24463 0.24619 0.24916 0.24982 Eigenvalues --- 0.25084 0.25154 0.25930 0.26279 0.28144 Eigenvalues --- 0.29346 0.29949 0.30518 0.30888 0.32302 Eigenvalues --- 0.33448 0.34114 0.34522 0.34557 0.34633 Eigenvalues --- 0.34728 0.34790 0.35011 0.35266 0.35430 Eigenvalues --- 0.35487 0.35507 0.35553 0.35594 0.35696 Eigenvalues --- 0.35855 0.35989 0.36154 0.37097 0.37769 Eigenvalues --- 0.38438 0.39562 0.40545 0.42308 0.42610 Eigenvalues --- 0.42701 0.43615 0.45539 0.45833 0.45875 Eigenvalues --- 0.46725 0.47156 0.47420 0.47601 0.48052 Eigenvalues --- 0.48363 0.49687 0.50620 0.51841 0.53464 Eigenvalues --- 0.53948 0.54197 0.55320 0.56048 0.60426 Eigenvalues --- 0.65340 0.68039 1.30140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.80917670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93686393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 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-0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.145560D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947524 6.664968 2 9 0 -2.011432 10.803168 2.889719 3 9 0 2.350517 9.529332 -0.057324 4 8 0 1.107023 8.410680 4.442310 5 7 0 1.134141 11.170768 5.057474 6 7 0 2.182767 10.901511 5.860787 7 7 0 2.701594 12.555785 4.412621 8 7 0 -0.483076 7.355950 6.490680 9 7 0 3.712702 4.224909 12.039302 10 6 0 3.095464 11.756187 5.439160 11 6 0 1.462064 12.153111 4.199059 12 6 0 -0.086753 10.392967 5.137945 13 6 0 -0.044986 9.172821 4.182738 14 6 0 -1.330251 8.307986 4.366145 15 6 0 -1.303604 7.079406 3.446988 16 6 0 -1.463266 7.860866 5.798775 17 6 0 -2.194700 7.255969 8.035852 18 6 0 -0.876005 7.013148 7.769683 19 6 0 2.938083 4.698212 11.320451 20 6 0 0.107469 6.424421 8.696817 21 6 0 -0.142994 6.371975 10.074297 22 6 0 0.779602 5.803763 10.938391 23 6 0 1.975764 5.285705 10.427640 24 6 0 2.242399 5.340193 9.055301 25 6 0 1.310167 5.907495 8.199263 26 6 0 0.061125 9.664453 2.744142 27 6 0 1.175339 9.353114 1.965868 28 6 0 1.265911 9.842405 0.671859 29 6 0 0.286738 10.640933 0.103436 30 6 0 -0.829754 10.957574 0.870875 31 6 0 -0.920159 10.467494 2.162854 32 1 0 4.075921 11.808989 5.890725 33 1 0 0.774328 12.537264 3.458032 34 1 0 0.973662 7.975160 5.303817 35 1 0 -2.195495 8.928290 4.118793 36 1 0 -2.751214 7.051475 8.938412 37 1 0 -1.057087 6.792523 10.479356 38 1 0 0.584395 5.766294 12.004024 39 1 0 3.171384 4.937433 8.667834 40 1 0 1.505804 5.947187 7.133998 41 1 0 1.965631 8.736286 2.373682 42 1 0 0.400114 11.002536 -0.911409 43 1 0 -1.629010 11.578394 0.483648 44 1 0 -0.935041 11.038170 4.903735 45 1 0 -0.171274 10.052952 6.171623 46 1 0 -0.415690 6.478947 3.655579 47 1 0 -2.191484 6.465245 3.611219 48 1 0 -1.283142 7.386041 2.398816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660497 4.226026 4.800454 0.000000 5 N 5.455303 3.837827 5.507725 2.827941 0.000000 6 N 5.987671 5.140838 6.077421 3.061625 1.348120 7 N 7.641816 5.253904 5.409535 4.441333 2.188839 8 N 2.555507 5.214029 7.458498 2.799409 4.384325 9 N 9.343822 12.639385 13.278584 9.056740 10.180367 10 C 7.260451 5.786906 5.977053 4.017466 2.082111 11 C 6.584021 3.949923 5.078421 3.767097 1.345142 12 C 4.072480 2.987838 5.803186 2.416293 1.449838 13 C 4.022180 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882756 2.440625 3.840142 15 C 3.723277 3.831184 5.624494 2.928152 5.027476 16 C 1.734116 4.173755 7.184887 2.957816 4.272178 17 C 1.716956 6.252911 9.556499 5.014806 5.939493 18 C 2.539531 6.282316 8.831968 4.117877 5.355612 19 C 8.188708 11.525859 12.374922 8.027704 9.185482 20 C 3.984514 7.575324 9.555454 4.800537 6.068499 21 C 4.696659 8.645501 10.901204 6.118672 7.058896 22 C 6.071681 9.877501 11.715518 7.007303 7.969669 23 C 6.755360 10.156790 11.317388 6.807669 8.011304 24 C 6.293535 9.271115 10.029980 5.656559 7.155869 25 C 4.977568 7.949332 9.075861 4.519059 6.132199 26 C 5.240837 2.369252 3.620467 2.355763 2.961732 27 C 6.417438 3.621003 2.346359 2.650587 3.586585 28 C 7.575755 4.072216 1.343909 4.036258 4.584270 29 C 7.801878 3.615422 2.349614 4.946991 5.053841 30 C 6.868979 2.344341 3.607707 4.795093 4.629248 31 C 5.549117 1.353472 4.062838 3.679113 3.618504 32 H 8.065823 6.861019 6.599480 4.739279 3.123412 33 H 6.731876 3.330244 4.887714 4.255371 2.134242 34 H 4.165479 4.768258 5.749175 0.974504 3.209104 35 H 2.834441 2.249371 6.202211 3.358453 4.122658 36 H 2.452820 7.156058 10.634410 6.078516 6.864855 37 H 4.417724 8.637050 11.407169 6.614207 7.305294 38 H 6.771091 10.732147 12.757576 8.027792 8.818454 39 H 7.120634 9.729082 9.893823 5.846374 7.485956 40 H 4.918537 7.346115 8.078392 3.670560 5.633462 41 H 6.582492 4.511687 2.585894 2.263282 3.717636 42 H 8.834336 4.505982 2.589182 5.989970 6.016200 43 H 7.291886 2.556638 4.508652 5.761188 5.359202 44 H 4.094736 2.295671 6.138696 3.359560 2.079118 45 H 3.531324 3.836652 6.740429 2.705850 2.048157 46 H 4.207397 4.672453 5.544583 2.582478 5.136193 47 H 3.481070 4.401199 6.593680 3.918619 5.940824 48 H 4.619244 3.528193 4.881577 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480457 6.441951 0.000000 9 N 9.224520 11.339846 7.628577 0.000000 10 C 1.319566 1.359512 5.768339 10.033096 0.000000 11 C 2.201648 1.320678 5.661082 11.375024 2.088874 12 C 2.435536 3.602604 3.348199 10.005475 3.474997 13 C 3.281326 4.363598 2.969771 10.016370 4.256149 14 C 4.615369 5.856768 2.477443 10.048892 5.712128 15 C 5.708739 6.853086 3.164459 10.350814 6.722561 16 C 4.747939 6.427266 1.301709 8.885663 6.007068 17 C 6.097796 8.074005 2.308075 7.753214 7.414891 18 C 5.302768 7.402021 1.381215 6.860040 6.610622 19 C 8.298154 10.464965 6.488034 1.157928 9.188545 20 C 5.691596 7.916908 2.466481 5.385886 6.925905 21 C 6.609050 8.853574 3.731779 4.830893 7.807807 22 C 7.330619 9.584859 4.877066 3.508256 8.428292 23 C 7.241290 9.463686 5.082467 2.596092 8.246563 24 C 6.413793 8.592445 4.250738 3.508549 7.414120 25 C 5.583019 7.776534 2.869320 4.832098 6.709147 26 C 3.968017 4.256254 4.434172 11.372012 4.565708 27 C 4.310781 4.309658 5.216601 11.584937 4.639547 28 C 5.374692 4.839103 6.565066 12.913629 5.453163 29 C 6.067118 5.297855 7.223615 13.977393 6.132103 30 C 5.829034 5.250586 6.683867 13.809288 6.075718 31 C 4.846775 4.747579 5.348161 12.568910 5.340425 32 H 2.099629 2.152039 6.401090 9.770117 1.080738 33 H 3.229956 2.150800 6.133843 12.303149 3.150019 34 H 3.214915 4.976153 1.978421 8.181289 4.337802 35 H 5.108554 6.101355 3.321216 10.943630 6.142851 36 H 6.974147 8.972922 3.350902 7.706309 8.280261 37 H 6.979371 9.173230 4.068965 5.637106 8.202757 38 H 8.164841 10.402362 5.836392 3.487608 9.234811 39 H 6.665367 8.738812 4.893292 3.488196 7.544900 40 H 5.159911 7.246336 2.520737 5.647889 6.256515 41 H 4.110383 4.391752 4.985094 10.808746 4.448986 42 H 7.003620 6.004555 8.298707 14.987675 6.939930 43 H 6.625816 5.928428 7.431462 14.701727 6.849042 44 H 3.264254 3.971079 4.035022 10.905886 4.128826 45 H 2.521543 4.196621 2.733649 9.136794 3.756207 46 H 5.583368 6.871574 2.968412 9.613070 6.584727 47 H 6.623827 7.853607 3.464579 10.531434 7.699822 48 H 6.029619 6.830797 4.169456 11.308854 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551046 1.534591 0.000000 16 C 5.435073 2.956860 2.518793 1.506664 2.483359 17 C 7.216295 4.762569 4.810622 3.914174 4.677916 18 C 6.680954 4.355702 4.268601 3.669743 4.344298 19 C 10.414815 8.933266 8.936877 8.922528 9.254913 20 C 7.408282 5.334102 5.287140 4.936554 5.475475 21 C 8.397391 6.367033 6.524172 6.143347 6.765257 22 C 9.284319 7.446914 7.594034 7.342821 7.879602 23 C 9.285493 7.636686 7.628362 7.536952 7.918404 24 C 8.402849 6.804495 6.607802 6.599986 6.859459 25 C 7.418385 5.607362 5.350819 5.237075 5.548810 26 C 3.205126 2.506571 1.523981 2.531170 3.006484 27 C 3.592956 3.568787 2.536968 3.623756 3.675408 28 C 4.221254 4.698803 3.806976 4.768884 4.683792 29 C 4.521305 5.054431 4.348114 5.121327 5.137412 30 C 4.214089 4.367919 3.843128 4.414490 4.679859 31 C 3.558430 3.090516 2.553828 3.112257 3.643511 32 H 3.132476 4.460902 5.181551 6.618766 7.568361 33 H 1.081515 2.856847 3.537788 4.810479 5.840046 34 H 4.349058 2.645332 1.931024 2.509586 3.071829 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138788 5.719132 5.868579 4.950109 5.679092 37 H 8.632738 6.514247 6.807170 6.304172 7.042533 38 H 10.123202 8.306599 8.554126 8.274253 8.860681 39 H 8.657814 7.269004 6.956985 7.080246 7.202139 40 H 6.865077 5.126931 4.638923 4.612764 4.771660 41 H 3.906440 3.820736 2.739676 3.875073 3.819049 42 H 5.344946 6.099451 5.431050 6.173115 6.106491 43 H 4.867168 5.044431 4.688196 5.085136 5.397051 44 H 2.736015 1.091208 2.188963 2.810533 4.234355 45 H 3.312019 1.091441 2.178588 2.765481 4.189008 46 H 6.001456 4.198233 2.769888 2.164881 1.091995 47 H 6.785705 4.710392 3.502150 2.169638 1.092015 48 H 5.788090 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939364 3.765108 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319569 6.777484 27 C 4.886738 7.252578 6.585417 10.596395 7.417766 28 C 6.136788 8.537791 7.935465 11.943676 8.799122 29 C 6.574813 8.974338 8.560616 12.967922 9.573782 30 C 5.854496 8.179355 7.946961 12.750287 9.092481 31 C 4.506595 6.813990 6.585666 11.490528 7.752105 32 H 6.802846 8.040662 7.145078 9.018854 7.253711 33 H 5.688110 7.593658 7.199291 11.311507 8.078143 34 H 2.489310 4.244970 3.229122 7.127217 3.829821 35 H 2.120823 4.259109 4.328720 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734895 2.724664 4.588568 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776290 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180520 6.337265 9.863892 6.984233 42 H 7.639951 10.041082 9.638727 13.993005 10.647196 43 H 6.488301 8.720043 8.631037 13.624666 9.850631 44 H 3.342959 5.069708 4.941451 9.816842 6.063082 45 H 2.571673 3.923356 3.505832 8.053060 4.429507 46 H 2.756883 4.791182 4.174100 8.553892 5.068604 47 H 2.695081 4.494734 4.395850 9.426936 5.581232 48 H 3.437677 5.711745 5.399168 10.229307 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086630 9.048504 7.955369 6.740414 27 C 8.739096 9.657156 9.422636 8.215972 7.123600 28 C 10.121005 11.043043 10.790861 9.565853 8.493956 29 C 10.854803 11.875916 11.752467 10.585761 9.433730 30 C 10.305451 11.423951 11.461797 10.391242 9.153569 31 C 8.942494 10.082144 10.175658 9.154060 7.887089 32 H 8.053734 8.509253 8.218728 7.431128 6.914215 33 H 9.089952 10.064583 10.129363 9.234851 8.168245 34 H 5.155056 6.041609 5.872899 4.756719 3.573805 35 H 6.798201 8.069745 8.394604 7.545757 6.169692 36 H 2.924853 4.245393 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326808 9.130202 8.762012 7.500271 6.509153 42 H 11.934103 12.945618 12.796049 11.609972 10.478167 43 H 11.013428 12.183982 12.307531 11.286106 10.016415 44 H 7.009666 8.170439 8.489827 7.732953 6.498098 45 H 5.364817 6.456148 6.741669 6.029222 4.846732 46 H 6.425398 7.411069 7.280363 6.125291 4.893894 47 H 6.780589 7.934252 8.075944 7.110773 5.798516 48 H 7.825680 8.926525 8.915935 7.805365 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533408 5.463442 6.245012 7.015339 7.070321 33 H 3.044888 3.539233 3.907260 3.884215 3.429559 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287378 8.326567 9.605336 10.008504 9.167048 37 H 8.326578 9.166233 10.530199 11.147907 10.474838 38 H 10.060560 10.676098 12.062219 12.863698 12.365121 39 H 8.191981 8.270355 9.572106 10.686441 10.632205 40 H 5.930936 6.198315 7.549140 8.540854 8.353773 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917604 4.969247 4.035039 45 H 3.457249 4.471187 5.688342 6.113787 5.417551 46 H 3.347464 3.694230 4.800335 5.516635 5.290002 47 H 4.007618 4.731011 5.656733 5.990200 5.435514 48 H 2.667857 3.178199 3.938753 4.281076 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376319 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966559 4.925388 0.000000 35 H 2.796664 7.125224 4.720290 3.515152 0.000000 36 H 7.805776 8.861833 8.518091 5.285657 5.201921 37 H 9.093315 8.518699 9.255005 5.684081 6.805456 38 H 11.009705 9.277787 10.904865 7.065649 8.938841 39 H 9.467686 7.466512 9.520785 5.037299 8.088517 40 H 7.143581 6.520119 7.581352 2.783058 5.628326 41 H 3.371842 5.124882 4.128250 3.185750 4.516331 42 H 3.388286 7.773735 4.646229 6.937074 6.028484 43 H 2.134549 7.863581 3.942389 6.556769 4.534119 44 H 2.799701 5.165080 2.694306 3.631148 2.580014 45 H 4.099135 4.604479 3.798623 2.526101 3.094584 46 H 4.288499 7.319822 6.177246 2.624051 3.062932 47 H 4.442075 8.545883 6.759358 3.893955 2.514803 48 H 3.111718 7.776596 5.647142 3.725488 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479196 0.000000 41 H 8.257293 8.866622 10.172126 7.449931 5.536345 42 H 11.070715 12.230992 13.937741 11.671646 9.565965 43 H 9.655846 11.097109 13.091934 11.581323 9.260924 44 H 5.955739 7.009133 8.973041 8.261365 6.070412 45 H 4.829087 5.474635 7.277594 6.600983 4.538289 46 H 5.804376 6.861024 8.438280 6.353430 4.009277 47 H 5.388501 6.968878 8.867537 7.527544 5.133059 48 H 6.710699 8.105460 9.918231 8.070878 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506729 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522717 6.479644 6.126798 4.755432 4.377640 47 H 4.895992 6.910685 6.020163 4.915372 4.848563 48 H 3.518283 5.183626 4.622047 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923246034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000031 -0.000000 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1617 1398. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000085 -0.000002932 -0.000001205 2 9 -0.000001068 -0.000001308 -0.000000267 3 9 0.000000912 0.000002922 0.000001002 4 8 0.000000464 0.000000900 0.000000219 5 7 -0.000002308 0.000000621 0.000000950 6 7 -0.000001937 0.000001391 0.000001245 7 7 -0.000003046 0.000002146 0.000001868 8 7 0.000000717 -0.000000990 -0.000000470 9 7 0.000001285 0.000001271 0.000000138 10 6 -0.000002574 0.000002267 0.000001430 11 6 -0.000002219 0.000001286 0.000001088 12 6 -0.000001343 -0.000000190 0.000000297 13 6 0.000000000 -0.000000172 0.000000251 14 6 0.000000582 -0.000001083 -0.000000579 15 6 0.000001786 -0.000000916 -0.000000898 16 6 0.000000256 -0.000001480 -0.000000754 17 6 0.000000211 -0.000002669 -0.000001141 18 6 0.000000400 -0.000001477 -0.000000738 19 6 0.000001229 0.000000715 0.000000085 20 6 0.000000536 -0.000000919 -0.000000543 21 6 0.000000204 -0.000001408 -0.000000668 22 6 0.000000241 -0.000000788 -0.000000442 23 6 0.000000956 0.000000205 -0.000000190 24 6 0.000001324 0.000000748 -0.000000297 25 6 0.000001271 0.000000088 -0.000000257 26 6 -0.000000002 0.000000401 0.000000233 27 6 0.000000631 0.000001391 0.000000395 28 6 0.000000605 0.000001882 0.000000378 29 6 0.000000022 0.000001198 0.000000589 30 6 -0.000000346 0.000000070 0.000000118 31 6 -0.000000590 -0.000000118 -0.000000221 32 1 -0.000002837 0.000002910 0.000001994 33 1 -0.000002621 0.000000825 0.000001055 34 1 0.000000456 0.000000583 0.000000061 35 1 0.000000096 -0.000001738 -0.000000770 36 1 0.000000048 -0.000003301 -0.000001382 37 1 -0.000000247 -0.000002241 -0.000000837 38 1 0.000000059 -0.000001256 -0.000000506 39 1 0.000001864 0.000001535 0.000000130 40 1 0.000001533 0.000000539 -0.000000193 41 1 0.000000860 0.000002006 0.000000642 42 1 0.000000134 0.000001491 0.000000622 43 1 -0.000000801 -0.000000475 0.000000069 44 1 -0.000001885 -0.000000922 0.000000170 45 1 -0.000001500 -0.000000595 0.000000198 46 1 0.000002287 -0.000000186 -0.000000708 47 1 0.000002317 -0.000001612 -0.000001312 48 1 0.000001951 -0.000000616 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000064 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 58 72 125 DE= -8.64D-12 DEPred=-1.15D-11 R= 7.54D-01 Trust test= 7.54D-01 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00192 0.00280 0.00366 0.00483 0.00580 Eigenvalues --- 0.00744 0.00888 0.01147 0.01611 0.01649 Eigenvalues --- 0.01661 0.01835 0.01874 0.01982 0.02107 Eigenvalues --- 0.02134 0.02151 0.02156 0.02180 0.02200 Eigenvalues --- 0.02209 0.02210 0.02221 0.02234 0.02250 Eigenvalues --- 0.02266 0.02274 0.02295 0.02370 0.02436 Eigenvalues --- 0.02497 0.02723 0.03433 0.04462 0.04623 Eigenvalues --- 0.05043 0.05250 0.05442 0.05523 0.05592 Eigenvalues --- 0.05669 0.06056 0.06798 0.07132 0.08006 Eigenvalues --- 0.08379 0.08780 0.09071 0.09581 0.12667 Eigenvalues --- 0.14434 0.15251 0.15745 0.15886 0.15952 Eigenvalues --- 0.15968 0.15982 0.15991 0.16002 0.16008 Eigenvalues --- 0.16026 0.16036 0.16335 0.17604 0.18122 Eigenvalues --- 0.19093 0.20011 0.21336 0.21979 0.22165 Eigenvalues --- 0.22466 0.22867 0.22979 0.23523 0.23777 Eigenvalues --- 0.24293 0.24460 0.24632 0.24911 0.24972 Eigenvalues --- 0.25070 0.25157 0.25928 0.26275 0.28345 Eigenvalues --- 0.29353 0.30000 0.30475 0.30878 0.32288 Eigenvalues --- 0.33451 0.34096 0.34531 0.34556 0.34633 Eigenvalues --- 0.34726 0.34833 0.35034 0.35261 0.35443 Eigenvalues --- 0.35487 0.35512 0.35554 0.35595 0.35703 Eigenvalues --- 0.35847 0.36003 0.36156 0.37295 0.37731 Eigenvalues --- 0.38676 0.39559 0.40644 0.42175 0.42579 Eigenvalues --- 0.42721 0.43617 0.45540 0.45829 0.45865 Eigenvalues --- 0.46723 0.47167 0.47476 0.47597 0.48052 Eigenvalues --- 0.48365 0.49664 0.50544 0.51833 0.53494 Eigenvalues --- 0.54009 0.54437 0.55385 0.56037 0.60420 Eigenvalues --- 0.65346 0.68126 1.30163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.15475147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91534809D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -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 0.000190 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.611171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947514 6.664962 2 9 0 -2.011435 10.803163 2.889719 3 9 0 2.350534 9.529358 -0.057307 4 8 0 1.107022 8.410675 4.442311 5 7 0 1.134131 11.170764 5.057484 6 7 0 2.182768 10.901497 5.860779 7 7 0 2.701578 12.555784 4.412623 8 7 0 -0.483082 7.355935 6.490672 9 7 0 3.712716 4.224946 12.039303 10 6 0 3.095461 11.756173 5.439147 11 6 0 1.462045 12.153114 4.199073 12 6 0 -0.086758 10.392956 5.137955 13 6 0 -0.044988 9.172815 4.182741 14 6 0 -1.330253 8.307977 4.366139 15 6 0 -1.303598 7.079399 3.446978 16 6 0 -1.463272 7.860853 5.798767 17 6 0 -2.194705 7.255958 8.035846 18 6 0 -0.876011 7.013135 7.769675 19 6 0 2.938091 4.698237 11.320451 20 6 0 0.107464 6.424414 8.696810 21 6 0 -0.142975 6.372022 10.074297 22 6 0 0.779626 5.803819 10.938393 23 6 0 1.975766 5.285717 10.427638 24 6 0 2.242376 5.340149 9.055291 25 6 0 1.310141 5.907442 8.199251 26 6 0 0.061127 9.664455 2.744147 27 6 0 1.175346 9.353123 1.965877 28 6 0 1.265923 9.842423 0.671870 29 6 0 0.286751 10.640954 0.103449 30 6 0 -0.829746 10.957586 0.870884 31 6 0 -0.920157 10.467497 2.162858 32 1 0 4.075924 11.808968 5.890700 33 1 0 0.774299 12.537276 3.458060 34 1 0 0.973659 7.975150 5.303815 35 1 0 -2.195497 8.928279 4.118785 36 1 0 -2.751218 7.051463 8.938406 37 1 0 -1.057049 6.792608 10.479359 38 1 0 0.584439 5.766394 12.004032 39 1 0 3.171345 4.937355 8.667821 40 1 0 1.505757 5.947093 7.133981 41 1 0 1.965637 8.736295 2.373692 42 1 0 0.400134 11.002564 -0.911393 43 1 0 -1.629002 11.578406 0.483656 44 1 0 -0.935052 11.038155 4.903751 45 1 0 -0.171276 10.052935 6.171631 46 1 0 -0.415681 6.478945 3.655569 47 1 0 -2.191474 6.465233 3.611207 48 1 0 -1.283136 7.386037 2.398807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660497 4.226028 4.800452 0.000000 5 N 5.455298 3.837827 5.507716 2.827943 0.000000 6 N 5.987674 5.140837 6.077389 3.061613 1.348121 7 N 7.641811 5.253895 5.409507 4.441331 2.188839 8 N 2.555508 5.214030 7.458497 2.799408 4.384327 9 N 9.343822 12.639373 13.278566 9.056725 10.180339 10 C 7.260451 5.786899 5.977009 4.017453 2.082112 11 C 6.584012 3.949916 5.078413 3.767101 1.345143 12 C 4.072473 2.987845 5.803184 2.416292 1.449838 13 C 4.022178 2.863015 4.882996 1.405475 2.479374 14 C 2.842634 2.978218 5.882758 2.440626 3.840142 15 C 3.723285 3.831186 5.624499 2.928151 5.027476 16 C 1.734116 4.173756 7.184889 2.957818 4.272179 17 C 1.716956 6.252910 9.556499 5.014804 5.939486 18 C 2.539531 6.282314 8.831966 4.117874 5.355607 19 C 8.188707 11.525848 12.374907 8.027690 9.185457 20 C 3.984513 7.575321 9.555450 4.800533 6.068491 21 C 4.696659 8.645480 10.901182 6.118649 7.058848 22 C 6.071682 9.877480 11.715495 7.007280 7.969621 23 C 6.755359 10.156782 11.317377 6.807659 8.011285 24 C 6.293533 9.271122 10.029985 5.656566 7.155888 25 C 4.977565 7.949345 9.075872 4.519074 6.132229 26 C 5.240836 2.369253 3.620467 2.355763 2.961727 27 C 6.417438 3.621004 2.346359 2.650586 3.586579 28 C 7.575757 4.072217 1.343909 4.036258 4.584262 29 C 7.801880 3.615422 2.349614 4.946990 5.053832 30 C 6.868980 2.344340 3.607707 4.795093 4.629241 31 C 5.549117 1.353472 4.062838 3.679114 3.618500 32 H 8.065827 6.861011 6.599424 4.739262 3.123412 33 H 6.731862 3.330236 4.887729 4.255383 2.134242 34 H 4.165479 4.768260 5.749173 0.974504 3.209109 35 H 2.834443 2.249372 6.202212 3.358453 4.122658 36 H 2.452821 7.156057 10.634410 6.078514 6.864847 37 H 4.417725 8.637015 11.407136 6.614173 7.305220 38 H 6.771092 10.732116 12.757543 8.027760 8.818385 39 H 7.120632 9.729100 9.893841 5.846394 7.485998 40 H 4.918533 7.346143 8.078422 3.670601 5.633532 41 H 6.582491 4.511688 2.585895 2.263279 3.717631 42 H 8.834339 4.505982 2.589181 5.989969 6.016189 43 H 7.291887 2.556637 4.508652 5.761188 5.359195 44 H 4.094720 2.295681 6.138700 3.359560 2.079118 45 H 3.531319 3.836662 6.740425 2.705847 2.048158 46 H 4.207406 4.672453 5.544584 2.582473 5.136189 47 H 3.481080 4.401204 6.593686 3.918617 5.940824 48 H 4.619250 3.528196 4.881585 3.307363 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441955 0.000000 9 N 9.224491 11.339820 7.628573 0.000000 10 C 1.319566 1.359512 5.768343 10.033068 0.000000 11 C 2.201648 1.320677 5.661084 11.374998 2.088874 12 C 2.435537 3.602603 3.348196 10.005447 3.474996 13 C 3.281318 4.363593 2.969769 10.016353 4.256139 14 C 4.615366 5.856764 2.477442 10.048886 5.712123 15 C 5.708731 6.853079 3.164457 10.350814 6.722550 16 C 4.747943 6.427266 1.301709 8.885660 6.007071 17 C 6.097798 8.074001 2.308075 7.753214 7.414893 18 C 5.302770 7.402020 1.381215 6.860039 6.610625 19 C 8.298129 10.464944 6.488031 1.157928 9.188523 20 C 5.691593 7.916905 2.466480 5.385885 6.925905 21 C 6.609006 8.853527 3.731773 4.830894 7.807764 22 C 7.330572 9.584811 4.877061 3.508256 8.428246 23 C 7.241273 9.463672 5.082464 2.596092 8.246549 24 C 6.413816 8.592474 4.250739 3.508548 7.414149 25 C 5.583056 7.776574 2.869324 4.832097 6.709188 26 C 3.968001 4.256240 4.434171 11.371996 4.565687 27 C 4.310757 4.309639 5.216600 11.584920 4.639515 28 C 5.374664 4.839077 6.565066 12.913612 5.453126 29 C 6.067093 5.297825 7.223615 13.977375 6.132067 30 C 5.829017 5.250562 6.683868 13.809272 6.075691 31 C 4.846764 4.747563 5.348161 12.568895 5.340407 32 H 2.099628 2.152039 6.401095 9.770089 1.080738 33 H 3.229956 2.150799 6.133844 12.303124 3.150019 34 H 3.214912 4.976157 1.978421 8.181275 4.337799 35 H 5.108555 6.101350 3.321216 10.943625 6.142848 36 H 6.974149 8.972917 3.350902 7.706309 8.280264 37 H 6.979302 9.173153 4.068955 5.637107 8.202686 38 H 8.164771 10.402287 5.836385 3.487610 9.234739 39 H 6.665415 8.738870 4.893296 3.488195 7.544957 40 H 5.159991 7.246418 2.520747 5.647888 6.256600 41 H 4.110355 4.391736 4.985092 10.808728 4.448953 42 H 7.003593 6.004522 8.298707 14.987657 6.939890 43 H 6.625801 5.928403 7.431462 14.701711 6.849017 44 H 3.264257 3.971080 4.035014 10.905855 4.128830 45 H 2.521549 4.196624 2.733646 9.136763 3.756212 46 H 5.583355 6.871565 2.968411 9.613073 6.584710 47 H 6.623821 7.853601 3.464574 10.531436 7.699812 48 H 6.029610 6.830789 4.169454 11.308855 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550137 0.000000 14 C 4.754989 2.547375 1.559964 0.000000 15 C 5.827264 3.914047 2.551046 1.534592 0.000000 16 C 5.435072 2.956858 2.518793 1.506664 2.483360 17 C 7.216286 4.762559 4.810618 3.914175 4.677922 18 C 6.680950 4.355693 4.268596 3.669742 4.344299 19 C 10.414793 8.933241 8.936862 8.922523 9.254914 20 C 7.408275 5.334089 5.287133 4.936553 5.475476 21 C 8.397343 6.366989 6.524146 6.143339 6.765263 22 C 9.284270 7.446871 7.594008 7.342814 7.879608 23 C 9.285476 7.636665 7.628350 7.536948 7.918405 24 C 8.402872 6.804502 6.607806 6.599986 6.859453 25 C 7.418417 5.607379 5.350831 5.237078 5.548803 26 C 3.205121 2.506572 1.523982 2.531171 3.006486 27 C 3.592952 3.568787 2.536969 3.623757 3.675410 28 C 4.221245 4.698803 3.806977 4.768886 4.683797 29 C 4.521292 5.054430 4.348115 5.121329 5.137419 30 C 4.214076 4.367921 3.843130 4.414493 4.679864 31 C 3.558421 3.090520 2.553830 3.112259 3.643515 32 H 3.132475 4.460901 5.181539 6.618759 7.568346 33 H 1.081515 2.856847 3.537794 4.810480 5.840051 34 H 4.349064 2.645332 1.931024 2.509585 3.071826 35 H 4.876845 2.762384 2.165312 1.092980 2.159899 36 H 8.138778 5.719121 5.868574 4.950110 5.679099 37 H 8.632661 6.514182 6.807132 6.304160 7.042543 38 H 10.123131 8.306540 8.554092 8.274243 8.860691 39 H 8.657863 7.269029 6.957001 7.080250 7.202130 40 H 6.865151 5.126981 4.638956 4.612773 4.771644 41 H 3.906440 3.820733 2.739675 3.875073 3.819050 42 H 5.344930 6.099451 5.431051 6.173118 6.106498 43 H 4.867153 5.044433 4.688197 5.085139 5.397057 44 H 2.736015 1.091208 2.188964 2.810531 4.234355 45 H 3.312020 1.091441 2.178587 2.765484 4.189009 46 H 6.001453 4.198231 2.769884 2.164881 1.091995 47 H 6.785704 4.710393 3.502151 2.169639 1.092015 48 H 5.788091 4.239790 2.812118 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367027 0.000000 19 C 7.737126 6.608794 5.702116 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715926 3.024272 2.501930 3.721212 1.401048 22 C 5.973084 4.402287 3.774169 2.455046 2.421081 23 C 6.315438 5.195705 4.263962 1.438164 2.789793 24 C 5.539921 4.939360 3.765107 2.454999 2.421154 25 C 4.155713 3.758875 2.487238 3.722135 1.400449 26 C 3.861020 6.236322 5.758789 10.319555 6.777478 27 C 4.886739 7.252577 6.585414 10.596381 7.417761 28 C 6.136790 8.537791 7.935463 11.943661 8.799118 29 C 6.574815 8.974338 8.560614 12.967907 9.573778 30 C 5.854498 8.179355 7.946959 12.750274 9.092477 31 C 4.506596 6.813989 6.585664 11.490515 7.752101 32 H 6.802849 8.040668 7.145084 9.018833 7.253713 33 H 5.688107 7.593644 7.199283 11.311485 8.078135 34 H 2.489312 4.244968 3.229120 7.127205 3.829816 35 H 2.120824 4.259111 4.328720 9.803620 5.703621 36 H 3.488731 1.079879 2.209932 6.601518 2.936600 37 H 4.818101 2.734906 2.724663 4.588569 2.160818 38 H 6.861865 5.068426 4.649415 2.673559 3.405615 39 H 6.185304 5.879609 4.636445 2.673580 3.405811 40 H 3.776296 4.027395 2.685772 4.597581 2.150696 41 H 4.924932 7.180517 6.337261 9.863877 6.984227 42 H 7.639953 10.041082 9.638726 13.992990 10.647192 43 H 6.488303 8.720043 8.631035 13.624653 9.850627 44 H 3.342951 5.069690 4.941436 9.816813 6.063064 45 H 2.571673 3.923346 3.505820 8.053030 4.429491 46 H 2.756885 4.791190 4.174103 8.553895 5.068606 47 H 2.695080 4.494740 4.395850 9.426937 5.581232 48 H 3.437678 5.711750 5.399170 10.229308 6.520992 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429137 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038213 9.086606 9.048493 7.955375 6.740426 27 C 8.739074 9.657132 9.422625 8.215978 7.123611 28 C 10.120983 11.043020 10.790850 9.565859 8.493967 29 C 10.854781 11.875892 11.752456 10.585767 9.433741 30 C 10.305429 11.423928 11.461786 10.391248 9.153580 31 C 8.942472 10.082121 10.175648 9.154067 7.887102 32 H 8.053693 8.509207 8.218715 7.431161 6.914259 33 H 9.089903 10.064534 10.129346 9.234872 8.168275 34 H 5.155035 6.041589 5.872889 4.756725 3.573819 35 H 6.798193 8.069737 8.394601 7.545759 6.169696 36 H 2.924862 4.245400 5.261183 5.279984 4.283663 37 H 1.084665 2.135835 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875715 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326785 9.130177 8.761999 7.500276 6.509164 42 H 11.934081 12.945594 12.796038 11.609978 10.478178 43 H 11.013406 12.183959 12.307520 11.286112 10.016426 44 H 7.009617 8.170391 8.489802 7.732955 6.498109 45 H 5.364767 6.456100 6.741643 6.029225 4.846746 46 H 6.425409 7.411078 7.280366 6.125285 4.893886 47 H 6.780603 7.934265 8.075945 7.110759 5.798499 48 H 7.825685 8.926530 8.915936 7.805362 6.523533 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394881 2.381546 2.718953 2.393299 1.384759 32 H 5.533383 5.463403 6.244965 7.015295 7.070290 33 H 3.044896 3.539248 3.907273 3.884220 3.429557 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022199 4.969739 5.021726 4.065984 36 H 7.287376 8.326566 9.605336 10.008505 9.167048 37 H 8.326543 9.166198 10.530166 11.147873 10.474803 38 H 10.060527 10.676065 12.062186 12.863664 12.365088 39 H 8.191999 8.270373 9.572123 10.686458 10.632222 40 H 5.930968 6.198348 7.549171 8.540883 8.353802 41 H 2.150785 1.082290 2.146932 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990515 4.917609 4.969253 4.035047 45 H 3.457249 4.471185 5.688341 6.113787 5.417554 46 H 3.347463 3.694228 4.800336 5.516637 5.290004 47 H 4.007621 4.731015 5.656740 5.990210 5.435523 48 H 2.667862 3.178205 3.938761 4.281086 3.911019 31 32 33 34 35 31 C 0.000000 32 H 6.376298 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434405 4.966553 4.925399 0.000000 35 H 2.796665 7.125221 4.720286 3.515153 0.000000 36 H 7.805775 8.861841 8.518075 5.285655 5.201924 37 H 9.093279 8.518630 9.254927 5.684050 6.805443 38 H 11.009673 9.277715 10.904794 7.065621 8.938830 39 H 9.467703 7.466574 9.520832 5.037316 8.088522 40 H 7.143611 6.520206 7.581421 2.783101 5.628335 41 H 3.371842 5.124840 4.128268 3.185747 4.516330 42 H 3.388286 7.773686 4.646231 6.937073 6.028486 43 H 2.134549 7.863553 3.942381 6.556770 4.534121 44 H 2.799709 5.165084 2.694302 3.631147 2.580014 45 H 4.099140 4.604485 3.798622 2.526098 3.094591 46 H 4.288500 7.319800 6.177252 2.624045 3.062932 47 H 4.442081 8.545869 6.759362 3.893949 2.514806 48 H 3.111723 7.776578 5.647151 3.725487 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304723 0.000000 38 H 4.709148 2.464189 0.000000 39 H 6.294396 4.960136 4.302289 0.000000 40 H 4.753674 4.298188 4.959726 2.479197 0.000000 41 H 8.257290 8.866587 10.172092 7.449949 5.536378 42 H 11.070716 12.230958 13.937706 11.671663 9.565994 43 H 9.655847 11.097074 13.091901 11.581340 9.260951 44 H 5.955721 7.009062 8.972977 8.261385 6.070452 45 H 4.829076 5.474563 7.277530 6.601003 4.538336 46 H 5.804384 6.861038 8.438294 6.353419 4.009257 47 H 5.388509 6.968902 8.867558 7.527522 5.133023 48 H 6.710705 8.105467 9.918238 8.070873 5.680701 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484836 5.966564 4.506737 0.000000 45 H 4.552392 7.169207 6.066719 1.778069 0.000000 46 H 3.522713 6.479647 6.126800 4.755429 4.377637 47 H 4.895992 6.910696 6.020174 4.915373 4.848564 48 H 3.518288 5.183636 4.622054 4.442283 4.752134 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722496 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8933338179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000048 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.80D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000091 -0.000002986 -0.000001316 2 9 -0.000000756 -0.000001391 -0.000000235 3 9 0.000001295 0.000002830 0.000000683 4 8 0.000000428 0.000000616 0.000000264 5 7 -0.000001328 0.000000940 0.000000643 6 7 -0.000002182 0.000001249 0.000000971 7 7 -0.000002623 0.000001929 0.000001372 8 7 0.000000310 -0.000000771 -0.000000627 9 7 0.000001204 0.000001234 0.000000110 10 6 -0.000002853 0.000002460 0.000002161 11 6 -0.000003046 0.000001302 0.000001515 12 6 -0.000001787 -0.000000588 0.000000308 13 6 -0.000000303 0.000000433 -0.000000458 14 6 0.000000484 -0.000001256 -0.000000639 15 6 0.000002021 -0.000000671 -0.000000754 16 6 0.000000766 -0.000001624 -0.000000806 17 6 0.000000068 -0.000002569 -0.000001102 18 6 0.000000554 -0.000001586 -0.000000696 19 6 0.000001256 0.000000730 0.000000108 20 6 0.000000858 -0.000000944 -0.000000591 21 6 0.000000199 -0.000001470 -0.000000735 22 6 0.000000573 -0.000001017 -0.000000495 23 6 0.000000831 0.000000278 -0.000000341 24 6 0.000001498 0.000000654 0.000000292 25 6 0.000000900 0.000000389 -0.000000271 26 6 -0.000000201 0.000000392 0.000000094 27 6 0.000000428 0.000001613 0.000000469 28 6 0.000000269 0.000001797 0.000001175 29 6 0.000000202 0.000001163 0.000000181 30 6 -0.000000494 0.000000133 0.000000216 31 6 -0.000000399 -0.000000479 0.000000558 32 1 -0.000002782 0.000002985 0.000001974 33 1 -0.000002531 0.000000750 0.000001006 34 1 0.000000562 0.000000541 0.000000151 35 1 0.000000140 -0.000001702 -0.000000756 36 1 0.000000021 -0.000003262 -0.000001352 37 1 -0.000000308 -0.000002312 -0.000000896 38 1 0.000000070 -0.000001341 -0.000000585 39 1 0.000001782 0.000001602 0.000000152 40 1 0.000001516 0.000000600 -0.000000194 41 1 0.000000849 0.000002066 0.000000502 42 1 0.000000077 0.000001513 0.000000551 43 1 -0.000000832 -0.000000447 -0.000000018 44 1 -0.000001812 -0.000000808 0.000000029 45 1 -0.000001371 -0.000000493 0.000000171 46 1 0.000002205 -0.000000220 -0.000000741 47 1 0.000002205 -0.000001659 -0.000001320 48 1 0.000001946 -0.000000602 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003262 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000122 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 38 51 57 58 72 126 DE= 6.82D-12 DEPred=-2.61D-11 R=-2.61D-01 Trust test=-2.61D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00195 0.00274 0.00380 0.00530 0.00673 Eigenvalues --- 0.00738 0.00904 0.01126 0.01588 0.01647 Eigenvalues --- 0.01677 0.01848 0.01873 0.01986 0.02109 Eigenvalues --- 0.02136 0.02151 0.02156 0.02181 0.02201 Eigenvalues --- 0.02209 0.02210 0.02218 0.02234 0.02249 Eigenvalues --- 0.02267 0.02274 0.02293 0.02365 0.02436 Eigenvalues --- 0.02498 0.02786 0.03436 0.04471 0.04626 Eigenvalues --- 0.05044 0.05249 0.05405 0.05533 0.05594 Eigenvalues --- 0.05665 0.06063 0.06808 0.07104 0.08044 Eigenvalues --- 0.08380 0.08727 0.09012 0.09514 0.12673 Eigenvalues --- 0.14502 0.15284 0.15738 0.15883 0.15950 Eigenvalues --- 0.15969 0.15979 0.15991 0.16002 0.16007 Eigenvalues --- 0.16023 0.16036 0.16343 0.17589 0.18127 Eigenvalues --- 0.19119 0.20012 0.21457 0.21978 0.22159 Eigenvalues --- 0.22443 0.22872 0.23003 0.23518 0.23779 Eigenvalues --- 0.24297 0.24464 0.24628 0.24913 0.24981 Eigenvalues --- 0.25099 0.25156 0.25931 0.26284 0.28258 Eigenvalues --- 0.29333 0.29988 0.30540 0.30903 0.32242 Eigenvalues --- 0.33427 0.34117 0.34522 0.34556 0.34633 Eigenvalues --- 0.34730 0.34801 0.35028 0.35266 0.35435 Eigenvalues --- 0.35487 0.35509 0.35553 0.35594 0.35706 Eigenvalues --- 0.35862 0.35999 0.36154 0.37130 0.37760 Eigenvalues --- 0.38431 0.39540 0.40533 0.42322 0.42625 Eigenvalues --- 0.42711 0.43607 0.45531 0.45834 0.45883 Eigenvalues --- 0.46716 0.47167 0.47417 0.47588 0.48052 Eigenvalues --- 0.48362 0.49691 0.50693 0.51834 0.53430 Eigenvalues --- 0.53988 0.54572 0.55131 0.56061 0.60421 Eigenvalues --- 0.65411 0.68103 1.30138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.93172714D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94666333D-03 Quartic linear search produced a step of -0.53054. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 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1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85971 -0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 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D100 0.00418 0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.008163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947520 6.664966 2 9 0 -2.011433 10.803164 2.889718 3 9 0 2.350525 9.529344 -0.057316 4 8 0 1.107024 8.410679 4.442311 5 7 0 1.134135 11.170769 5.057477 6 7 0 2.182767 10.901510 5.860782 7 7 0 2.701584 12.555789 4.412619 8 7 0 -0.483077 7.355944 6.490677 9 7 0 3.712704 4.224917 12.039303 10 6 0 3.095461 11.756187 5.439152 11 6 0 1.462053 12.153116 4.199063 12 6 0 -0.086755 10.392964 5.137949 13 6 0 -0.044986 9.172820 4.182739 14 6 0 -1.330250 8.307982 4.366143 15 6 0 -1.303599 7.079403 3.446985 16 6 0 -1.463267 7.860861 5.798772 17 6 0 -2.194701 7.255964 8.035850 18 6 0 -0.876006 7.013143 7.769680 19 6 0 2.938084 4.698217 11.320451 20 6 0 0.107468 6.424418 8.696815 21 6 0 -0.142984 6.371999 10.074298 22 6 0 0.779614 5.803789 10.938393 23 6 0 1.975764 5.285706 10.427640 24 6 0 2.242386 5.340166 9.055296 25 6 0 1.310153 5.907466 8.199258 26 6 0 0.061126 9.664454 2.744144 27 6 0 1.175343 9.353119 1.965872 28 6 0 1.265917 9.842413 0.671864 29 6 0 0.286743 10.640941 0.103441 30 6 0 -0.829751 10.957578 0.870878 31 6 0 -0.920158 10.467494 2.162855 32 1 0 4.075920 11.808987 5.890712 33 1 0 0.774312 12.537271 3.458043 34 1 0 0.973662 7.975158 5.303818 35 1 0 -2.195494 8.928284 4.118789 36 1 0 -2.751215 7.051470 8.938409 37 1 0 -1.057066 6.792568 10.479358 38 1 0 0.584417 5.766342 12.004029 39 1 0 3.171362 4.937387 8.667828 40 1 0 1.505780 5.947137 7.133990 41 1 0 1.965635 8.736291 2.373687 42 1 0 0.400122 11.002547 -0.911403 43 1 0 -1.629008 11.578397 0.483651 44 1 0 -0.935047 11.038164 4.903742 45 1 0 -0.171274 10.052947 6.171626 46 1 0 -0.415683 6.478947 3.655576 47 1 0 -2.191477 6.465238 3.611216 48 1 0 -1.283137 7.386039 2.398813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660497 4.226027 4.800453 0.000000 5 N 5.455301 3.837826 5.507721 2.827943 0.000000 6 N 5.987673 5.140837 6.077406 3.061620 1.348120 7 N 7.641814 5.253899 5.409523 4.441333 2.188839 8 N 2.555507 5.214029 7.458498 2.799409 4.384328 9 N 9.343822 12.639382 13.278580 9.056736 10.180362 10 C 7.260451 5.786902 5.977033 4.017461 2.082112 11 C 6.584016 3.949919 5.078418 3.767100 1.345142 12 C 4.072476 2.987840 5.803185 2.416293 1.449838 13 C 4.022179 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840142 15 C 3.723280 3.831185 5.624496 2.928152 5.027476 16 C 1.734116 4.173755 7.184888 2.957817 4.272179 17 C 1.716956 6.252910 9.556499 5.014805 5.939491 18 C 2.539531 6.282315 8.831967 4.117876 5.355612 19 C 8.188708 11.525856 12.374918 8.027700 9.185478 20 C 3.984513 7.575324 9.555453 4.800536 6.068499 21 C 4.696659 8.645491 10.901194 6.118661 7.058876 22 C 6.071681 9.877492 11.715509 7.007293 7.969651 23 C 6.755359 10.156788 11.317385 6.807667 8.011302 24 C 6.293534 9.271121 10.029986 5.656565 7.155887 25 C 4.977566 7.949340 9.075868 4.519069 6.132221 26 C 5.240836 2.369252 3.620467 2.355763 2.961730 27 C 6.417438 3.621003 2.346359 2.650586 3.586582 28 C 7.575755 4.072216 1.343909 4.036258 4.584267 29 C 7.801878 3.615422 2.349614 4.946991 5.053836 30 C 6.868979 2.344340 3.607707 4.795093 4.629245 31 C 5.549116 1.353472 4.062838 3.679113 3.618501 32 H 8.065825 6.861014 6.599455 4.739273 3.123412 33 H 6.731869 3.330239 4.887722 4.255378 2.134242 34 H 4.165479 4.768259 5.749174 0.974504 3.209107 35 H 2.834441 2.249371 6.202211 3.358453 4.122658 36 H 2.452821 7.156057 10.634411 6.078516 6.864853 37 H 4.417725 8.637033 11.407153 6.614190 7.305259 38 H 6.771092 10.732133 12.757562 8.027778 8.818425 39 H 7.120632 9.729094 9.893836 5.846388 7.485986 40 H 4.918535 7.346131 8.078409 3.670584 5.633504 41 H 6.582492 4.511688 2.585895 2.263281 3.717634 42 H 8.834336 4.505982 2.589182 5.989970 6.016195 43 H 7.291886 2.556638 4.508652 5.761188 5.359198 44 H 4.094728 2.295675 6.138698 3.359560 2.079118 45 H 3.531322 3.836656 6.740427 2.705849 2.048158 46 H 4.207402 4.672452 5.544582 2.582475 5.136191 47 H 3.481074 4.401202 6.593683 3.918618 5.940824 48 H 4.619246 3.528194 4.881581 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441955 0.000000 9 N 9.224517 11.339845 7.628575 0.000000 10 C 1.319566 1.359512 5.768343 10.033095 0.000000 11 C 2.201648 1.320678 5.661085 11.375022 2.088874 12 C 2.435536 3.602603 3.348199 10.005468 3.474997 13 C 3.281323 4.363596 2.969771 10.016365 4.256145 14 C 4.615368 5.856766 2.477443 10.048890 5.712126 15 C 5.708736 6.853083 3.164458 10.350812 6.722557 16 C 4.747942 6.427266 1.301709 8.885662 6.007070 17 C 6.097799 8.074004 2.308075 7.753214 7.414894 18 C 5.302771 7.402023 1.381215 6.860040 6.610626 19 C 8.298152 10.464966 6.488033 1.157928 9.188546 20 C 5.691599 7.916911 2.466481 5.385886 6.925910 21 C 6.609032 8.853555 3.731776 4.830894 7.807790 22 C 7.330602 9.584842 4.877063 3.508256 8.428276 23 C 7.241291 9.463688 5.082466 2.596092 8.246566 24 C 6.413815 8.592469 4.250739 3.508548 7.414146 25 C 5.583045 7.776562 2.869323 4.832098 6.709176 26 C 3.968009 4.256248 4.434172 11.372008 4.565698 27 C 4.310770 4.309650 5.216601 11.584932 4.639533 28 C 5.374679 4.839091 6.565066 12.913625 5.453146 29 C 6.067106 5.297841 7.223615 13.977388 6.132086 30 C 5.829026 5.250575 6.683868 13.809284 6.075705 31 C 4.846770 4.747571 5.348161 12.568906 5.340417 32 H 2.099629 2.152039 6.401094 9.770118 1.080738 33 H 3.229956 2.150799 6.133844 12.303146 3.150019 34 H 3.214915 4.976156 1.978422 8.181285 4.337802 35 H 5.108554 6.101353 3.321216 10.943629 6.142850 36 H 6.974150 8.972921 3.350902 7.706308 8.280265 37 H 6.979339 9.173194 4.068960 5.637106 8.202723 38 H 8.164812 10.402331 5.836388 3.487609 9.234782 39 H 6.665402 8.738853 4.893295 3.488196 7.544941 40 H 5.159959 7.246385 2.520742 5.647889 6.256567 41 H 4.110371 4.391745 4.985093 10.808741 4.448972 42 H 7.003608 6.004540 8.298707 14.987670 6.939912 43 H 6.625809 5.928416 7.431462 14.701723 6.849030 44 H 3.264255 3.971079 4.035019 10.905877 4.128827 45 H 2.521546 4.196622 2.733649 9.136785 3.756209 46 H 5.583362 6.871570 2.968412 9.613070 6.584720 47 H 6.623825 7.853604 3.464575 10.531431 7.699818 48 H 6.029615 6.830794 4.169455 11.308854 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754989 2.547374 1.559963 0.000000 15 C 5.827265 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956859 2.518793 1.506664 2.483360 17 C 7.216292 4.762566 4.810621 3.914175 4.677918 18 C 6.680954 4.355699 4.268600 3.669743 4.344298 19 C 10.414814 8.933260 8.936873 8.922527 9.254912 20 C 7.408283 5.334098 5.287138 4.936554 5.475475 21 C 8.397371 6.367014 6.524160 6.143343 6.765259 22 C 9.284301 7.446897 7.594023 7.342818 7.879604 23 C 9.285493 7.636681 7.628359 7.536950 7.918403 24 C 8.402869 6.804504 6.607807 6.599986 6.859454 25 C 7.418407 5.607375 5.350828 5.237077 5.548805 26 C 3.205124 2.506571 1.523982 2.531171 3.006484 27 C 3.592955 3.568787 2.536968 3.623756 3.675409 28 C 4.221250 4.698803 3.806976 4.768885 4.683794 29 C 4.521299 5.054430 4.348115 5.121328 5.137415 30 C 4.214082 4.367920 3.843129 4.414491 4.679861 31 C 3.558426 3.090518 2.553829 3.112258 3.643512 32 H 3.132475 4.460902 5.181546 6.618763 7.568355 33 H 1.081515 2.856847 3.537791 4.810479 5.840048 34 H 4.349062 2.645332 1.931024 2.509586 3.071827 35 H 4.876847 2.762382 2.165312 1.092980 2.159899 36 H 8.138785 5.719128 5.868577 4.950109 5.679095 37 H 8.632702 6.514216 6.807152 6.304166 7.042537 38 H 10.123172 8.306573 8.554111 8.274249 8.860685 39 H 8.657848 7.269023 6.956997 7.080249 7.202132 40 H 6.865121 5.126961 4.638942 4.612769 4.771650 41 H 3.906441 3.820735 2.739676 3.875073 3.819049 42 H 5.344939 6.099451 5.431050 6.173116 6.106494 43 H 4.867160 5.044431 4.688196 5.085137 5.397053 44 H 2.736015 1.091208 2.188964 2.810532 4.234355 45 H 3.312019 1.091441 2.178588 2.765483 4.189009 46 H 6.001455 4.198232 2.769886 2.164881 1.091995 47 H 6.785705 4.710392 3.502150 2.169638 1.092015 48 H 5.788091 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367027 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715929 3.024270 2.501930 3.721212 1.401048 22 C 5.973086 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939362 3.765107 2.454999 2.421154 25 C 4.155712 3.758877 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758792 10.319565 6.777482 27 C 4.886739 7.252578 6.585416 10.596391 7.417765 28 C 6.136789 8.537791 7.935465 11.943672 8.799121 29 C 6.574814 8.974338 8.560615 12.967918 9.573781 30 C 5.854497 8.179355 7.946960 12.750284 9.092480 31 C 4.506595 6.813990 6.585665 11.490525 7.752104 32 H 6.802848 8.040667 7.145084 9.018857 7.253717 33 H 5.688109 7.593652 7.199289 11.311505 8.078143 34 H 2.489311 4.244970 3.229122 7.127214 3.829820 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818105 2.734901 2.724664 4.588569 2.160818 38 H 6.861868 5.068424 4.649415 2.673559 3.405615 39 H 6.185303 5.879611 4.636445 2.673580 3.405811 40 H 3.776293 4.027398 2.685773 4.597581 2.150696 41 H 4.924932 7.180519 6.337263 9.863888 6.984231 42 H 7.639952 10.041082 9.638727 13.993001 10.647195 43 H 6.488302 8.720043 8.631036 13.624663 9.850630 44 H 3.342955 5.069700 4.941445 9.816834 6.063076 45 H 2.571673 3.923353 3.505828 8.053051 4.429503 46 H 2.756884 4.791186 4.174101 8.553892 5.068604 47 H 2.695080 4.494735 4.395849 9.426933 5.581230 48 H 3.437677 5.711747 5.399169 10.229307 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038226 9.086620 9.048501 7.955375 6.740422 27 C 8.739086 9.657146 9.422634 8.215978 7.123608 28 C 10.120995 11.043034 10.790858 9.565859 8.493964 29 C 10.854793 11.875906 11.752464 10.585767 9.433738 30 C 10.305441 11.423941 11.461794 10.391248 9.153576 31 C 8.942484 10.082134 10.175655 9.154066 7.887097 32 H 8.053719 8.509238 8.218732 7.431156 6.914246 33 H 9.089931 10.064564 10.129361 9.234869 8.168265 34 H 5.155047 6.041601 5.872896 4.756725 3.573815 35 H 6.798197 8.069742 8.394603 7.545759 6.169695 36 H 2.924858 4.245396 5.261183 5.279988 4.283667 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130192 8.762008 7.500277 6.509161 42 H 11.934093 12.945608 12.796046 11.609978 10.478175 43 H 11.013418 12.183972 12.307528 11.286112 10.016422 44 H 7.009644 8.170419 8.489819 7.732959 6.498108 45 H 5.364795 6.456128 6.741662 6.029229 4.846744 46 H 6.425403 7.411073 7.280363 6.125287 4.893889 47 H 6.780594 7.934256 8.075941 7.110762 5.798504 48 H 7.825682 8.926527 8.915935 7.805362 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533397 5.463424 6.244991 7.015319 7.070307 33 H 3.044891 3.539241 3.907266 3.884217 3.429558 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287377 8.326567 9.605336 10.008505 9.167048 37 H 8.326561 9.166216 10.530183 11.147891 10.474821 38 H 10.060546 10.676083 12.062204 12.863682 12.365106 39 H 8.191993 8.270368 9.572118 10.686453 10.632216 40 H 5.930954 6.198334 7.549158 8.540871 8.353789 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917606 4.969250 4.035043 45 H 3.457249 4.471186 5.688341 6.113787 5.417553 46 H 3.347463 3.694228 4.800335 5.516635 5.290002 47 H 4.007619 4.731013 5.656736 5.990205 5.435518 48 H 2.667859 3.178202 3.938756 4.281080 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376309 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966557 4.925393 0.000000 35 H 2.796664 7.125223 4.720288 3.515152 0.000000 36 H 7.805775 8.861840 8.518085 5.285657 5.201922 37 H 9.093297 8.518667 9.254968 5.684066 6.805449 38 H 11.009691 9.277758 10.904835 7.065636 8.938836 39 H 9.467698 7.466558 9.520817 5.037311 8.088521 40 H 7.143598 6.520173 7.581392 2.783083 5.628331 41 H 3.371842 5.124863 4.128259 3.185749 4.516331 42 H 3.388286 7.773712 4.646230 6.937074 6.028485 43 H 2.134549 7.863567 3.942384 6.556770 4.534119 44 H 2.799704 5.165082 2.694304 3.631148 2.580013 45 H 4.099137 4.604482 3.798623 2.526099 3.094587 46 H 4.288498 7.319813 6.177248 2.624048 3.062932 47 H 4.442077 8.545877 6.759360 3.893952 2.514805 48 H 3.111720 7.776589 5.647146 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304711 0.000000 38 H 4.709142 2.464189 0.000000 39 H 6.294400 4.960135 4.302289 0.000000 40 H 4.753681 4.298188 4.959725 2.479197 0.000000 41 H 8.257292 8.866605 10.172111 7.449944 5.536365 42 H 11.070715 12.230976 13.937726 11.671658 9.565982 43 H 9.655846 11.097092 13.091919 11.581335 9.260939 44 H 5.955731 7.009099 8.973013 8.261381 6.070436 45 H 4.829083 5.474601 7.277566 6.600999 4.538318 46 H 5.804380 6.861031 8.438287 6.353422 4.009265 47 H 5.388503 6.968889 8.867545 7.527529 5.133038 48 H 6.710701 8.105463 9.918233 8.070874 5.680704 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966561 4.506733 0.000000 45 H 4.552395 7.169207 6.066717 1.778070 0.000000 46 H 3.522714 6.479644 6.126798 4.755430 4.377638 47 H 4.895992 6.910690 6.020168 4.915372 4.848564 48 H 3.518286 5.183630 4.622049 4.442280 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925885760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000017 0.000004 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000027 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2392 2229. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2834 2387. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 -0.000002932 -0.000001251 2 9 -0.000000937 -0.000001328 -0.000000299 3 9 0.000001104 0.000002882 0.000000829 4 8 0.000000414 0.000000845 0.000000256 5 7 -0.000001848 0.000000796 0.000000846 6 7 -0.000002137 0.000001403 0.000001023 7 7 -0.000002854 0.000002194 0.000001605 8 7 0.000000485 -0.000000945 -0.000000566 9 7 0.000001265 0.000001291 0.000000109 10 6 -0.000002631 0.000002198 0.000001834 11 6 -0.000002703 0.000001112 0.000001285 12 6 -0.000001467 -0.000000294 0.000000317 13 6 -0.000000126 0.000000130 -0.000000155 14 6 0.000000543 -0.000001134 -0.000000614 15 6 0.000001876 -0.000000837 -0.000000867 16 6 0.000000519 -0.000001553 -0.000000722 17 6 0.000000132 -0.000002614 -0.000001101 18 6 0.000000534 -0.000001524 -0.000000793 19 6 0.000001254 0.000000691 0.000000134 20 6 0.000000660 -0.000000951 -0.000000534 21 6 0.000000179 -0.000001506 -0.000000701 22 6 0.000000345 -0.000000897 -0.000000471 23 6 0.000000896 0.000000246 -0.000000254 24 6 0.000001402 0.000000758 -0.000000088 25 6 0.000001150 0.000000253 -0.000000258 26 6 0.000000030 0.000000397 0.000000073 27 6 0.000000361 0.000001519 0.000000535 28 6 0.000000490 0.000001779 0.000000809 29 6 0.000000146 0.000001200 0.000000349 30 6 -0.000000515 0.000000134 0.000000212 31 6 -0.000000394 -0.000000390 0.000000249 32 1 -0.000002778 0.000002953 0.000001987 33 1 -0.000002545 0.000000798 0.000001057 34 1 0.000000509 0.000000546 0.000000095 35 1 0.000000123 -0.000001743 -0.000000744 36 1 0.000000030 -0.000003279 -0.000001350 37 1 -0.000000296 -0.000002295 -0.000000862 38 1 0.000000049 -0.000001313 -0.000000539 39 1 0.000001855 0.000001597 0.000000144 40 1 0.000001539 0.000000591 -0.000000187 41 1 0.000000844 0.000002045 0.000000551 42 1 0.000000118 0.000001521 0.000000560 43 1 -0.000000829 -0.000000435 0.000000013 44 1 -0.000001827 -0.000000896 0.000000134 45 1 -0.000001469 -0.000000559 0.000000174 46 1 0.000002230 -0.000000196 -0.000000722 47 1 0.000002270 -0.000001636 -0.000001323 48 1 0.000001949 -0.000000624 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003279 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000053 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 58 72 127 DE= -7.73D-12 DEPred=-3.01D-11 R= 2.57D-01 Trust test= 2.57D-01 RLast= 4.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00194 0.00275 0.00379 0.00539 0.00716 Eigenvalues --- 0.00757 0.00894 0.01120 0.01617 0.01651 Eigenvalues --- 0.01691 0.01841 0.01868 0.01983 0.02108 Eigenvalues --- 0.02135 0.02152 0.02156 0.02181 0.02200 Eigenvalues --- 0.02210 0.02210 0.02224 0.02234 0.02251 Eigenvalues --- 0.02266 0.02275 0.02295 0.02386 0.02426 Eigenvalues --- 0.02498 0.02765 0.03430 0.04463 0.04616 Eigenvalues --- 0.05077 0.05250 0.05389 0.05531 0.05591 Eigenvalues --- 0.05663 0.06061 0.06805 0.07141 0.08036 Eigenvalues --- 0.08362 0.08676 0.09012 0.09468 0.12653 Eigenvalues --- 0.14489 0.15271 0.15736 0.15884 0.15951 Eigenvalues --- 0.15970 0.15979 0.15991 0.16002 0.16007 Eigenvalues --- 0.16025 0.16036 0.16342 0.17596 0.18133 Eigenvalues --- 0.19146 0.20020 0.21406 0.21977 0.22152 Eigenvalues --- 0.22465 0.22866 0.22988 0.23519 0.23787 Eigenvalues --- 0.24295 0.24456 0.24628 0.24919 0.24979 Eigenvalues --- 0.25098 0.25154 0.25928 0.26290 0.28271 Eigenvalues --- 0.29304 0.29976 0.30535 0.30893 0.32247 Eigenvalues --- 0.33426 0.34105 0.34517 0.34556 0.34633 Eigenvalues --- 0.34728 0.34797 0.35022 0.35263 0.35435 Eigenvalues --- 0.35487 0.35508 0.35552 0.35594 0.35700 Eigenvalues --- 0.35858 0.35998 0.36153 0.37125 0.37712 Eigenvalues --- 0.38396 0.39547 0.40484 0.42295 0.42612 Eigenvalues --- 0.42745 0.43609 0.45528 0.45833 0.45873 Eigenvalues --- 0.46718 0.47164 0.47384 0.47588 0.48051 Eigenvalues --- 0.48321 0.49683 0.50651 0.51847 0.53414 Eigenvalues --- 0.53962 0.54308 0.55109 0.56048 0.60426 Eigenvalues --- 0.65389 0.68080 1.30143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-6.27121240D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93771552D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.23711 0.00000 0.00000 -0.00000 -0.00000 1.23711 D6 -0.88269 -0.00000 0.00000 -0.00000 -0.00000 -0.88269 D7 -2.98088 -0.00000 0.00000 -0.00000 -0.00000 -2.98088 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 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0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.565702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947519 6.664965 2 9 0 -2.011433 10.803169 2.889724 3 9 0 2.350517 9.529343 -0.057322 4 8 0 1.107018 8.410671 4.442305 5 7 0 1.134145 11.170756 5.057477 6 7 0 2.182770 10.901493 5.860789 7 7 0 2.701604 12.555766 4.412625 8 7 0 -0.483082 7.355942 6.490675 9 7 0 3.712717 4.224947 12.039306 10 6 0 3.095471 11.756165 5.439163 11 6 0 1.462072 12.153098 4.199063 12 6 0 -0.086752 10.392959 5.137947 13 6 0 -0.044989 9.172816 4.182736 14 6 0 -1.330256 8.307983 4.366142 15 6 0 -1.303611 7.079404 3.446982 16 6 0 -1.463271 7.860860 5.798771 17 6 0 -2.194705 7.255963 8.035849 18 6 0 -0.876010 7.013141 7.769679 19 6 0 2.938093 4.698240 11.320454 20 6 0 0.107466 6.424419 8.696813 21 6 0 -0.142999 6.371973 10.074294 22 6 0 0.779602 5.803770 10.938389 23 6 0 1.975769 5.285721 10.427641 24 6 0 2.242404 5.340208 9.055301 25 6 0 1.310168 5.907501 8.199261 26 6 0 0.061123 9.664452 2.744142 27 6 0 1.175337 9.353115 1.965868 28 6 0 1.265910 9.842413 0.671861 29 6 0 0.286739 10.640947 0.103442 30 6 0 -0.829753 10.957584 0.870882 31 6 0 -0.920160 10.467497 2.162857 32 1 0 4.075928 11.808961 5.890729 33 1 0 0.774338 12.537254 3.458037 34 1 0 0.973657 7.975150 5.303812 35 1 0 -2.195498 8.928288 4.118791 36 1 0 -2.751218 7.051472 8.938409 37 1 0 -1.057095 6.792515 10.479351 38 1 0 0.584395 5.766302 12.004023 39 1 0 3.171393 4.937455 8.667836 40 1 0 1.505805 5.947192 7.133997 41 1 0 1.965628 8.736284 2.373680 42 1 0 0.400118 11.002555 -0.911401 43 1 0 -1.629008 11.578407 0.483657 44 1 0 -0.935038 11.038165 4.903739 45 1 0 -0.171274 10.052942 6.171624 46 1 0 -0.415698 6.478943 3.655572 47 1 0 -2.191492 6.465245 3.611212 48 1 0 -1.283148 7.386042 2.398811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660497 4.226026 4.800454 0.000000 5 N 5.455303 3.837829 5.507719 2.827940 0.000000 6 N 5.987670 5.140840 6.077415 3.061623 1.348120 7 N 7.641816 5.253907 5.409521 4.441328 2.188839 8 N 2.555507 5.214027 7.458500 2.799409 4.384322 9 N 9.343824 12.639373 13.278577 9.056731 10.180335 10 C 7.260450 5.786909 5.977043 4.017462 2.082112 11 C 6.584021 3.949926 5.078409 3.767094 1.345142 12 C 4.072479 2.987838 5.803183 2.416293 1.449839 13 C 4.022180 2.863011 4.882996 1.405475 2.479374 14 C 2.842632 2.978215 5.882758 2.440625 3.840142 15 C 3.723278 3.831184 5.624500 2.928151 5.027475 16 C 1.734116 4.173753 7.184890 2.957817 4.272177 17 C 1.716956 6.252908 9.556501 5.014806 5.939490 18 C 2.539531 6.282313 8.831970 4.117876 5.355606 19 C 8.188709 11.525848 12.374917 8.027696 9.185454 20 C 3.984514 7.575320 9.555455 4.800535 6.068488 21 C 4.696658 8.645495 10.901204 6.118670 7.058885 22 C 6.071681 9.877493 11.715517 7.007299 7.969653 23 C 6.755360 10.156781 11.317385 6.807663 8.011281 24 C 6.293536 9.271106 10.029977 5.656551 7.155845 25 C 4.977569 7.949326 9.075860 4.519054 6.132181 26 C 5.240837 2.369252 3.620467 2.355764 2.961730 27 C 6.417438 3.621003 2.346359 2.650587 3.586581 28 C 7.575756 4.072216 1.343909 4.036259 4.584265 29 C 7.801879 3.615422 2.349614 4.946992 5.053836 30 C 6.868979 2.344341 3.607707 4.795093 4.629246 31 C 5.549116 1.353472 4.062838 3.679113 3.618503 32 H 8.065822 6.861021 6.599470 4.739276 3.123412 33 H 6.731877 3.330248 4.887700 4.255367 2.134242 34 H 4.165479 4.768257 5.749176 0.974504 3.209102 35 H 2.834441 2.249369 6.202213 3.358453 4.122659 36 H 2.452820 7.156054 10.634412 6.078516 6.864851 37 H 4.417722 8.637045 11.407170 6.614207 7.305288 38 H 6.771090 10.732138 12.757574 8.027789 8.818438 39 H 7.120635 9.729073 9.893819 5.846365 7.485927 40 H 4.918539 7.346109 8.078392 3.670553 5.633443 41 H 6.582493 4.511687 2.585894 2.263283 3.717632 42 H 8.834337 4.505982 2.589182 5.989971 6.016195 43 H 7.291886 2.556638 4.508652 5.761188 5.359200 44 H 4.094737 2.295671 6.138692 3.359560 2.079118 45 H 3.531323 3.836652 6.740427 2.705851 2.048157 46 H 4.207398 4.672453 5.544589 2.582477 5.136191 47 H 3.481071 4.401199 6.593686 3.918618 5.940823 48 H 4.619245 3.528193 4.881583 3.307360 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480452 6.441947 0.000000 9 N 9.224482 11.339804 7.628575 0.000000 10 C 1.319566 1.359512 5.768334 10.033051 0.000000 11 C 2.201648 1.320678 5.661079 11.374990 2.088874 12 C 2.435536 3.602604 3.348197 10.005453 3.474997 13 C 3.281325 4.363596 2.969770 10.016359 4.256147 14 C 4.615368 5.856767 2.477443 10.048890 5.712127 15 C 5.708737 6.853083 3.164460 10.350821 6.722559 16 C 4.747938 6.427264 1.301709 8.885663 6.007066 17 C 6.097791 8.074001 2.308075 7.753216 7.414887 18 C 5.302761 7.402014 1.381215 6.860041 6.610616 19 C 8.298120 10.464928 6.488033 1.157928 9.188506 20 C 5.691582 7.916895 2.466481 5.385886 6.925891 21 C 6.609037 8.853561 3.731779 4.830894 7.807794 22 C 7.330599 9.584839 4.877065 3.508256 8.428270 23 C 7.241262 9.463656 5.082466 2.596092 8.246531 24 C 6.413762 8.592414 4.250737 3.508549 7.414086 25 C 5.582996 7.776512 2.869319 4.832098 6.709122 26 C 3.968015 4.256251 4.434172 11.372002 4.565706 27 C 4.310778 4.309650 5.216602 11.584928 4.639541 28 C 5.374687 4.839093 6.565067 12.913621 5.453156 29 C 6.067114 5.297846 7.223616 13.977383 6.132097 30 C 5.829032 5.250582 6.683867 13.809277 6.075715 31 C 4.846775 4.747578 5.348160 12.568899 5.340425 32 H 2.099629 2.152039 6.401085 9.770067 1.080738 33 H 3.229956 2.150799 6.133840 12.303118 3.150019 34 H 3.214912 4.976148 1.978421 8.181280 4.337797 35 H 5.108555 6.101356 3.321216 10.943628 6.142852 36 H 6.974141 8.972917 3.350902 7.706313 8.280255 37 H 6.979365 9.173224 4.068965 5.637106 8.202750 38 H 8.164822 10.402342 5.836391 3.487609 9.234790 39 H 6.665330 8.738774 4.893291 3.488196 7.544859 40 H 5.159887 7.246312 2.520736 5.647889 6.256489 41 H 4.110378 4.391742 4.985096 10.808738 4.448979 42 H 7.003615 6.004545 8.298708 14.987665 6.939923 43 H 6.625815 5.928425 7.431462 14.701715 6.849040 44 H 3.264254 3.971079 4.035021 10.905865 4.128826 45 H 2.521543 4.196621 2.733647 9.136772 3.756207 46 H 5.583365 6.871570 2.968414 9.613080 6.584723 47 H 6.623826 7.853604 3.464581 10.531448 7.699820 48 H 6.029617 6.830794 4.169457 11.308861 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754990 2.547374 1.559963 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956859 2.518793 1.506664 2.483360 17 C 7.216292 4.762567 4.810621 3.914175 4.677918 18 C 6.680949 4.355698 4.268600 3.669743 4.344300 19 C 10.414785 8.933246 8.936868 8.922527 9.254920 20 C 7.408271 5.334094 5.287137 4.936554 5.475479 21 C 8.397380 6.367025 6.524168 6.143347 6.765260 22 C 9.284301 7.446902 7.594028 7.342820 7.879607 23 C 9.285469 7.636670 7.628355 7.536951 7.918411 24 C 8.402823 6.804478 6.607793 6.599985 6.859466 25 C 7.418366 5.607349 5.350813 5.237075 5.548816 26 C 3.205123 2.506570 1.523981 2.531171 3.006485 27 C 3.592949 3.568786 2.536968 3.623757 3.675411 28 C 4.221244 4.698800 3.806976 4.768886 4.683797 29 C 4.521297 5.054428 4.348114 5.121329 5.137417 30 C 4.214084 4.367917 3.843128 4.414492 4.679862 31 C 3.558429 3.090515 2.553828 3.112258 3.643513 32 H 3.132476 4.460902 5.181550 6.618764 7.568358 33 H 1.081515 2.856847 3.537786 4.810479 5.840044 34 H 4.349054 2.645331 1.931024 2.509586 3.071828 35 H 4.876850 2.762382 2.165311 1.092980 2.159899 36 H 8.138784 5.719128 5.868577 4.950109 5.679095 37 H 8.632732 6.514243 6.807169 6.304172 7.042535 38 H 10.123185 8.306587 8.554121 8.274252 8.860686 39 H 8.657783 7.268985 6.956976 7.080245 7.202147 40 H 6.865057 5.126918 4.638916 4.612764 4.771666 41 H 3.906432 3.820734 2.739676 3.875074 3.819051 42 H 5.344936 6.099448 5.431050 6.173117 6.106497 43 H 4.867165 5.044429 4.688195 5.085137 5.397055 44 H 2.736015 1.091208 2.188963 2.810535 4.234356 45 H 3.312019 1.091441 2.178588 2.765482 4.189008 46 H 6.001453 4.198233 2.769888 2.164881 1.091994 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195707 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155711 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758792 10.319560 6.777481 27 C 4.886740 7.252579 6.585417 10.596388 7.417765 28 C 6.136790 8.537792 7.935466 11.943669 8.799121 29 C 6.574815 8.974339 8.560616 12.967914 9.573781 30 C 5.854497 8.179355 7.946960 12.750278 9.092479 31 C 4.506594 6.813989 6.585664 11.490518 7.752101 32 H 6.802844 8.040657 7.145071 9.018810 7.253695 33 H 5.688109 7.593656 7.199287 11.311480 8.078134 34 H 2.489311 4.244970 3.229122 7.127210 3.829819 35 H 2.120823 4.259110 4.328720 9.803622 5.703621 36 H 3.488731 1.079879 2.209933 6.601522 2.936603 37 H 4.818109 2.734894 2.724664 4.588569 2.160818 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879616 4.636445 2.673580 3.405811 40 H 3.776290 4.027405 2.685774 4.597581 2.150696 41 H 4.924933 7.180521 6.337266 9.863886 6.984233 42 H 7.639952 10.041082 9.638728 13.992997 10.647195 43 H 6.488302 8.720042 8.631035 13.624657 9.850628 44 H 3.342960 5.069707 4.941449 9.816823 6.063075 45 H 2.571673 3.923353 3.505827 8.053039 4.429498 46 H 2.756884 4.791185 4.174102 8.553902 5.068609 47 H 2.695081 4.494737 4.395854 9.426948 5.581238 48 H 3.437678 5.711747 5.399170 10.229314 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038234 9.086625 9.048497 7.955363 6.740409 27 C 8.739095 9.657153 9.422632 8.215967 7.123597 28 C 10.121004 11.043040 10.790856 9.565849 8.493954 29 C 10.854801 11.875912 11.752461 10.585757 9.433727 30 C 10.305448 11.423945 11.461790 10.391236 9.153565 31 C 8.942490 10.082138 10.175650 9.154053 7.887085 32 H 8.053720 8.509229 8.218692 7.431090 6.914188 33 H 9.089942 10.064567 10.129341 9.234828 8.168228 34 H 5.155055 6.041606 5.872893 4.756712 3.573799 35 H 6.798199 8.069743 8.394602 7.545756 6.169691 36 H 2.924852 4.245394 5.261187 5.279995 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326808 9.130200 8.762008 7.500267 6.509151 42 H 11.934101 12.945613 12.796044 11.609968 10.478165 43 H 11.013423 12.183976 12.307523 11.286100 10.016411 44 H 7.009659 8.170428 8.489812 7.732938 6.498087 45 H 5.364808 6.456135 6.741652 6.029204 4.846717 46 H 6.425403 7.411075 7.280372 6.125300 4.893902 47 H 6.780594 7.934260 8.075955 7.110784 5.798526 48 H 7.825683 8.926529 8.915941 7.805371 6.523542 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533407 5.463436 6.245005 7.015333 7.070319 33 H 3.044883 3.539224 3.907248 3.884204 3.429553 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742979 4.022199 4.969738 5.021726 4.065983 36 H 7.287377 8.326568 9.605337 10.008504 9.167046 37 H 8.326577 9.166233 10.530199 11.147906 10.474835 38 H 10.060555 10.676095 12.062215 12.863693 12.365114 39 H 8.191973 8.270349 9.572100 10.686435 10.632197 40 H 5.930931 6.198312 7.549139 8.540852 8.353770 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990509 4.917599 4.969242 4.035035 45 H 3.457248 4.471186 5.688341 6.113785 5.417549 46 H 3.347466 3.694233 4.800340 5.516640 5.290006 47 H 4.007619 4.731014 5.656738 5.990206 5.435518 48 H 2.667858 3.178202 3.938758 4.281083 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376319 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966554 4.925384 0.000000 35 H 2.796664 7.125225 4.720292 3.515152 0.000000 36 H 7.805774 8.861827 8.518088 5.285657 5.201921 37 H 9.093312 8.518692 9.255000 5.684081 6.805455 38 H 11.009698 9.277764 10.904850 7.065646 8.938839 39 H 9.467678 7.466466 9.520758 5.037290 8.088515 40 H 7.143577 6.520091 7.581335 2.783050 5.628325 41 H 3.371842 5.124875 4.128241 3.185751 4.516332 42 H 3.388286 7.773728 4.646217 6.937075 6.028485 43 H 2.134549 7.863579 3.942384 6.556769 4.534119 44 H 2.799699 5.165080 2.694306 3.631148 2.580016 45 H 4.099134 4.604479 3.798624 2.526101 3.094585 46 H 4.288501 7.319817 6.177243 2.624051 3.062932 47 H 4.442076 8.545880 6.759357 3.893955 2.514803 48 H 3.111720 7.776593 5.647140 3.725487 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257294 8.866623 10.172124 7.449925 5.536343 42 H 11.070715 12.230991 13.937736 11.671641 9.565964 43 H 9.655844 11.097105 13.091927 11.581316 9.260921 44 H 5.955737 7.009130 8.973029 8.261348 6.070401 45 H 4.829082 5.474630 7.277582 6.600962 4.538275 46 H 5.804379 6.861026 8.438286 6.353440 4.009286 47 H 5.388505 6.968881 8.867544 7.527558 5.133069 48 H 6.710702 8.105462 9.918234 8.070885 5.680716 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966553 4.506726 0.000000 45 H 4.552398 7.169205 6.066713 1.778070 0.000000 46 H 3.522719 6.479650 6.126801 4.755433 4.377640 47 H 4.895994 6.910691 6.020168 4.915374 4.848564 48 H 3.518285 5.183633 4.622051 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722496 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931428130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000010 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2036 87. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000036 -0.000002960 -0.000001207 2 9 -0.000001085 -0.000001279 -0.000000257 3 9 0.000000934 0.000002898 0.000000990 4 8 0.000000443 0.000000882 0.000000220 5 7 -0.000002130 0.000000600 0.000000889 6 7 -0.000002125 0.000001529 0.000001330 7 7 -0.000002974 0.000002255 0.000001779 8 7 0.000000747 -0.000000833 -0.000000513 9 7 0.000001321 0.000001186 0.000000217 10 6 -0.000002534 0.000002156 0.000001472 11 6 -0.000002418 0.000001186 0.000001150 12 6 -0.000001248 -0.000000112 0.000000260 13 6 -0.000000086 -0.000000270 0.000000246 14 6 0.000000558 -0.000001020 -0.000000607 15 6 0.000001733 -0.000000910 -0.000000902 16 6 0.000000336 -0.000001557 -0.000000763 17 6 0.000000204 -0.000002604 -0.000001139 18 6 0.000000363 -0.000001511 -0.000000751 19 6 0.000000998 0.000000873 -0.000000183 20 6 0.000000561 -0.000000864 -0.000000577 21 6 0.000000192 -0.000001423 -0.000000550 22 6 0.000000312 -0.000000854 -0.000000448 23 6 0.000001057 0.000000139 -0.000000095 24 6 0.000001350 0.000000739 -0.000000168 25 6 0.000001370 0.000000107 -0.000000286 26 6 -0.000000020 0.000000401 0.000000208 27 6 0.000000568 0.000001430 0.000000487 28 6 0.000000632 0.000001902 0.000000344 29 6 -0.000000027 0.000001179 0.000000585 30 6 -0.000000384 0.000000074 0.000000159 31 6 -0.000000485 -0.000000178 -0.000000278 32 1 -0.000002818 0.000002925 0.000002018 33 1 -0.000002589 0.000000855 0.000001064 34 1 0.000000485 0.000000594 0.000000041 35 1 0.000000122 -0.000001772 -0.000000737 36 1 0.000000024 -0.000003317 -0.000001381 37 1 -0.000000256 -0.000002280 -0.000000849 38 1 0.000000029 -0.000001285 -0.000000544 39 1 0.000001842 0.000001553 0.000000122 40 1 0.000001537 0.000000555 -0.000000189 41 1 0.000000879 0.000001998 0.000000643 42 1 0.000000131 0.000001480 0.000000610 43 1 -0.000000799 -0.000000488 0.000000068 44 1 -0.000001874 -0.000000943 0.000000218 45 1 -0.000001511 -0.000000603 0.000000152 46 1 0.000002314 -0.000000209 -0.000000698 47 1 0.000002326 -0.000001605 -0.000001316 48 1 0.000001957 -0.000000619 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000051 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 58 72 128 DE= -2.73D-12 DEPred=-1.57D-11 R= 1.74D-01 Trust test= 1.74D-01 RLast= 6.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00194 0.00275 0.00379 0.00535 0.00702 Eigenvalues --- 0.00742 0.00902 0.01121 0.01607 0.01648 Eigenvalues --- 0.01687 0.01858 0.01876 0.01985 0.02109 Eigenvalues --- 0.02135 0.02151 0.02156 0.02181 0.02201 Eigenvalues --- 0.02209 0.02210 0.02219 0.02234 0.02250 Eigenvalues --- 0.02266 0.02274 0.02296 0.02372 0.02438 Eigenvalues --- 0.02499 0.02814 0.03435 0.04465 0.04612 Eigenvalues --- 0.05053 0.05249 0.05391 0.05530 0.05591 Eigenvalues --- 0.05664 0.06064 0.06805 0.07122 0.08013 Eigenvalues --- 0.08375 0.08658 0.09004 0.09453 0.12648 Eigenvalues --- 0.14474 0.15250 0.15729 0.15884 0.15951 Eigenvalues --- 0.15969 0.15978 0.15991 0.16002 0.16007 Eigenvalues --- 0.16021 0.16036 0.16341 0.17601 0.18135 Eigenvalues --- 0.19063 0.19985 0.21453 0.21982 0.22129 Eigenvalues --- 0.22476 0.22864 0.22989 0.23515 0.23784 Eigenvalues --- 0.24292 0.24454 0.24625 0.24917 0.24969 Eigenvalues --- 0.25089 0.25154 0.25923 0.26271 0.28197 Eigenvalues --- 0.29327 0.29942 0.30484 0.30897 0.32245 Eigenvalues --- 0.33421 0.34088 0.34521 0.34555 0.34633 Eigenvalues --- 0.34729 0.34787 0.35015 0.35262 0.35437 Eigenvalues --- 0.35487 0.35510 0.35550 0.35595 0.35702 Eigenvalues --- 0.35860 0.35999 0.36152 0.37070 0.37721 Eigenvalues --- 0.38340 0.39546 0.40466 0.42189 0.42586 Eigenvalues --- 0.42742 0.43609 0.45528 0.45830 0.45864 Eigenvalues --- 0.46714 0.47162 0.47367 0.47587 0.48046 Eigenvalues --- 0.48333 0.49674 0.50577 0.51823 0.53168 Eigenvalues --- 0.53661 0.54028 0.55107 0.56027 0.60419 Eigenvalues --- 0.65383 0.68069 1.30113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-3.45463293D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93902609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -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 0.000014 0.000004 NO Predicted change in Energy=-4.682450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947527 6.664970 2 9 0 -2.011433 10.803166 2.889716 3 9 0 2.350521 9.529332 -0.057321 4 8 0 1.107023 8.410682 4.442311 5 7 0 1.134138 11.170771 5.057474 6 7 0 2.182765 10.901515 5.860786 7 7 0 2.701591 12.555787 4.412618 8 7 0 -0.483076 7.355951 6.490681 9 7 0 3.712701 4.224904 12.039300 10 6 0 3.095462 11.756189 5.439157 11 6 0 1.462061 12.153114 4.199058 12 6 0 -0.086754 10.392969 5.137946 13 6 0 -0.044986 9.172822 4.182739 14 6 0 -1.330251 8.307986 4.366146 15 6 0 -1.303603 7.079406 3.446989 16 6 0 -1.463266 7.860867 5.798776 17 6 0 -2.194699 7.255972 8.035854 18 6 0 -0.876005 7.013149 7.769684 19 6 0 2.938082 4.698208 11.320449 20 6 0 0.107469 6.424422 8.696817 21 6 0 -0.142993 6.371976 10.074298 22 6 0 0.779603 5.803763 10.938390 23 6 0 1.975764 5.285702 10.427639 24 6 0 2.242397 5.340189 9.055299 25 6 0 1.310166 5.907492 8.199262 26 6 0 0.061125 9.664453 2.744142 27 6 0 1.175341 9.353114 1.965870 28 6 0 1.265913 9.842404 0.671860 29 6 0 0.286740 10.640932 0.103436 30 6 0 -0.829753 10.957572 0.870874 31 6 0 -0.920159 10.467493 2.162852 32 1 0 4.075919 11.808990 5.890721 33 1 0 0.774324 12.537266 3.458032 34 1 0 0.973662 7.975163 5.303819 35 1 0 -2.195495 8.928289 4.118793 36 1 0 -2.751212 7.051479 8.938414 37 1 0 -1.057084 6.792527 10.479357 38 1 0 0.584398 5.766295 12.004024 39 1 0 3.171381 4.937426 8.667832 40 1 0 1.505801 5.947183 7.133997 41 1 0 1.965633 8.736287 2.373686 42 1 0 0.400118 11.002534 -0.911409 43 1 0 -1.629010 11.578390 0.483645 44 1 0 -0.935044 11.038169 4.903736 45 1 0 -0.171275 10.052953 6.171623 46 1 0 -0.415688 6.478947 3.655582 47 1 0 -2.191482 6.465244 3.611221 48 1 0 -1.283140 7.386040 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660497 4.226027 4.800453 0.000000 5 N 5.455301 3.837828 5.507725 2.827942 0.000000 6 N 5.987669 5.140840 6.077418 3.061624 1.348120 7 N 7.641814 5.253904 5.409532 4.441331 2.188839 8 N 2.555507 5.214031 7.458497 2.799409 4.384326 9 N 9.343822 12.639388 13.278581 9.056739 10.180371 10 C 7.260449 5.786906 5.977047 4.017463 2.082112 11 C 6.584019 3.949923 5.078420 3.767097 1.345142 12 C 4.072478 2.987840 5.803186 2.416293 1.449838 13 C 4.022179 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882756 2.440626 3.840141 15 C 3.723279 3.831184 5.624495 2.928153 5.027476 16 C 1.734116 4.173756 7.184888 2.957816 4.272178 17 C 1.716956 6.252912 9.556499 5.014805 5.939491 18 C 2.539531 6.282318 8.831967 4.117876 5.355612 19 C 8.188708 11.525861 12.374919 8.027703 9.185485 20 C 3.984514 7.575327 9.555453 4.800537 6.068501 21 C 4.696659 8.645503 10.901202 6.118671 7.058896 22 C 6.071681 9.877504 11.715516 7.007302 7.969671 23 C 6.755360 10.156792 11.317386 6.807669 8.011307 24 C 6.293535 9.271117 10.029978 5.656559 7.155874 25 C 4.977567 7.949334 9.075859 4.519060 6.132204 26 C 5.240837 2.369252 3.620467 2.355763 2.961732 27 C 6.417438 3.621003 2.346359 2.650586 3.586585 28 C 7.575756 4.072216 1.343909 4.036258 4.584270 29 C 7.801878 3.615422 2.349614 4.946991 5.053841 30 C 6.868980 2.344340 3.607707 4.795093 4.629249 31 C 5.549117 1.353472 4.062838 3.679113 3.618505 32 H 8.065821 6.861019 6.599473 4.739276 3.123412 33 H 6.731874 3.330244 4.887716 4.255372 2.134242 34 H 4.165478 4.768258 5.749174 0.974504 3.209105 35 H 2.834441 2.249371 6.202212 3.358453 4.122657 36 H 2.452820 7.156059 10.634410 6.078516 6.864854 37 H 4.417724 8.637052 11.407167 6.614205 7.305292 38 H 6.771091 10.732149 12.757574 8.027791 8.818455 39 H 7.120634 9.729085 9.893821 5.846375 7.485962 40 H 4.918537 7.346117 8.078391 3.670562 5.633468 41 H 6.582491 4.511688 2.585895 2.263281 3.717636 42 H 8.834337 4.505982 2.589182 5.989970 6.016200 43 H 7.291887 2.556638 4.508652 5.761188 5.359202 44 H 4.094732 2.295674 6.138698 3.359560 2.079119 45 H 3.531321 3.836654 6.740428 2.705850 2.048157 46 H 4.207399 4.672453 5.544583 2.582478 5.136193 47 H 3.481072 4.401199 6.593681 3.918619 5.940824 48 H 4.619246 3.528193 4.881578 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480458 6.441952 0.000000 9 N 9.224525 11.339851 7.628576 0.000000 10 C 1.319566 1.359512 5.768339 10.033101 0.000000 11 C 2.201648 1.320678 5.661083 11.375029 2.088874 12 C 2.435536 3.602604 3.348199 10.005477 3.474997 13 C 3.281326 4.363597 2.969771 10.016370 4.256147 14 C 4.615368 5.856767 2.477443 10.048892 5.712127 15 C 5.708738 6.853084 3.164458 10.350811 6.722560 16 C 4.747939 6.427265 1.301709 8.885663 6.007068 17 C 6.097794 8.074004 2.308075 7.753214 7.414890 18 C 5.302768 7.402021 1.381215 6.860040 6.610623 19 C 8.298158 10.464970 6.488034 1.157928 9.188550 20 C 5.691598 7.916910 2.466481 5.385886 6.925907 21 C 6.609050 8.853574 3.731779 4.830894 7.807808 22 C 7.330621 9.584861 4.877066 3.508256 8.428295 23 C 7.241294 9.463690 5.082466 2.596092 8.246568 24 C 6.413799 8.592450 4.250738 3.508549 7.414126 25 C 5.583024 7.776539 2.869320 4.832098 6.709152 26 C 3.968016 4.256252 4.434173 11.372012 4.565706 27 C 4.310779 4.309655 5.216600 11.584935 4.639543 28 C 5.374690 4.839100 6.565066 12.913627 5.453159 29 C 6.067116 5.297851 7.223615 13.977392 6.132099 30 C 5.829034 5.250584 6.683868 13.809288 6.075715 31 C 4.846775 4.747578 5.348162 12.568911 5.340424 32 H 2.099629 2.152039 6.401090 9.770123 1.080738 33 H 3.229956 2.150799 6.133844 12.303153 3.150019 34 H 3.214915 4.976152 1.978421 8.181288 4.337800 35 H 5.108554 6.101354 3.321216 10.943630 6.142850 36 H 6.974146 8.972920 3.350902 7.706309 8.280260 37 H 6.979370 9.173229 4.068965 5.637106 8.202756 38 H 8.164842 10.402363 5.836391 3.487609 9.234812 39 H 6.665375 8.738819 4.893292 3.488196 7.544908 40 H 5.159918 7.246341 2.520737 5.647889 6.256521 41 H 4.110380 4.391749 4.985093 10.808743 4.448981 42 H 7.003618 6.004552 8.298707 14.987673 6.939926 43 H 6.625816 5.928426 7.431463 14.701728 6.849040 44 H 3.264254 3.971080 4.035022 10.905888 4.128827 45 H 2.521544 4.196622 2.733650 9.136797 3.756207 46 H 5.583367 6.871573 2.968411 9.613066 6.584725 47 H 6.623827 7.853605 3.464578 10.531430 7.699820 48 H 6.029618 6.830795 4.169455 11.308851 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956859 2.518793 1.506664 2.483359 17 C 7.216294 4.762568 4.810622 3.914175 4.677917 18 C 6.680955 4.355702 4.268601 3.669743 4.344297 19 C 10.414819 8.933268 8.936877 8.922528 9.254910 20 C 7.408284 5.334103 5.287140 4.936554 5.475474 21 C 8.397392 6.367033 6.524171 6.143347 6.765256 22 C 9.284321 7.446915 7.594033 7.342821 7.879600 23 C 9.285497 7.636688 7.628362 7.536951 7.918402 24 C 8.402854 6.804498 6.607802 6.599985 6.859455 25 C 7.418389 5.607365 5.350820 5.237075 5.548807 26 C 3.205126 2.506571 1.523982 2.531171 3.006484 27 C 3.592956 3.568787 2.536969 3.623756 3.675408 28 C 4.221253 4.698803 3.806976 4.768884 4.683793 29 C 4.521305 5.054431 4.348115 5.121327 5.137413 30 C 4.214088 4.367920 3.843129 4.414491 4.679859 31 C 3.558430 3.090518 2.553829 3.112258 3.643511 32 H 3.132476 4.460901 5.181549 6.618764 7.568359 33 H 1.081515 2.856847 3.537789 4.810480 5.840047 34 H 4.349058 2.645332 1.931024 2.509585 3.071829 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138787 5.719130 5.868578 4.950109 5.679093 37 H 8.632737 6.514246 6.807169 6.304172 7.042533 38 H 10.123203 8.306599 8.554126 8.274253 8.860680 39 H 8.657821 7.269009 6.956986 7.080245 7.202135 40 H 6.865083 5.126935 4.638924 4.612763 4.771656 41 H 3.906440 3.820735 2.739676 3.875073 3.819049 42 H 5.344945 6.099452 5.431050 6.173116 6.106492 43 H 4.867167 5.044432 4.688196 5.085136 5.397051 44 H 2.736016 1.091208 2.188964 2.810532 4.234354 45 H 3.312019 1.091441 2.178587 2.765481 4.189007 46 H 6.001456 4.198233 2.769887 2.164881 1.091995 47 H 6.785705 4.710391 3.502150 2.169638 1.092015 48 H 5.788090 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319569 6.777484 27 C 4.886739 7.252578 6.585416 10.596393 7.417765 28 C 6.136789 8.537791 7.935465 11.943674 8.799121 29 C 6.574814 8.974339 8.560616 12.967921 9.573782 30 C 5.854497 8.179356 7.946961 12.750288 9.092482 31 C 4.506596 6.813991 6.585667 11.490529 7.752106 32 H 6.802845 8.040661 7.145078 9.018860 7.253713 33 H 5.688110 7.593657 7.199291 11.311511 8.078145 34 H 2.489310 4.244969 3.229122 7.127216 3.829820 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734896 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776290 4.027403 2.685773 4.597581 2.150696 41 H 4.924931 7.180519 6.337263 9.863889 6.984231 42 H 7.639951 10.041082 9.638727 13.993004 10.647195 43 H 6.488302 8.720044 8.631037 13.624667 9.850632 44 H 3.342957 5.069705 4.941450 9.816844 6.063082 45 H 2.571672 3.923354 3.505831 8.053062 4.429508 46 H 2.756883 4.791183 4.174099 8.553888 5.068601 47 H 2.695081 4.494735 4.395850 9.426932 5.581230 48 H 3.437677 5.711746 5.399168 10.229304 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086630 9.048504 7.955370 6.740414 27 C 8.739095 9.657154 9.422635 8.215971 7.123599 28 C 10.121004 11.043042 10.790860 9.565852 8.493955 29 C 10.854803 11.875915 11.752466 10.585761 9.433729 30 C 10.305452 11.423952 11.461797 10.391242 9.153569 31 C 8.942495 10.082145 10.175659 9.154061 7.887090 32 H 8.053735 8.509255 8.218732 7.431134 6.914220 33 H 9.089952 10.064584 10.129366 9.234856 8.168249 34 H 5.155055 6.041609 5.872899 4.756719 3.573805 35 H 6.798201 8.069745 8.394604 7.545757 6.169692 36 H 2.924853 4.245393 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326806 9.130199 8.762009 7.500269 6.509152 42 H 11.934102 12.945617 12.796048 11.609971 10.478166 43 H 11.013429 12.183983 12.307531 11.286107 10.016415 44 H 7.009665 8.170440 8.489828 7.732955 6.498100 45 H 5.364817 6.456149 6.741671 6.029225 4.846734 46 H 6.425396 7.411066 7.280360 6.125287 4.893890 47 H 6.780588 7.934250 8.075941 7.110768 5.798512 48 H 7.825680 8.926523 8.915932 7.805362 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533405 5.463437 6.245007 7.015334 7.070319 33 H 3.044889 3.539235 3.907262 3.884217 3.429561 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021726 4.065983 36 H 7.287378 8.326567 9.605336 10.008505 9.167049 37 H 8.326578 9.166231 10.530198 11.147907 10.474838 38 H 10.060560 10.676096 12.062217 12.863697 12.365121 39 H 8.191982 8.270355 9.572105 10.686441 10.632205 40 H 5.930936 6.198315 7.549140 8.540854 8.353773 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990513 4.917606 4.969249 4.035042 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347464 3.694230 4.800336 5.516635 5.290002 47 H 4.007618 4.731012 5.656734 5.990201 5.435515 48 H 2.667857 3.178199 3.938753 4.281077 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376318 0.000000 33 H 2.971990 4.165201 0.000000 34 H 4.434404 4.966557 4.925389 0.000000 35 H 2.796665 7.125223 4.720290 3.515152 0.000000 36 H 7.805777 8.861833 8.518090 5.285656 5.201922 37 H 9.093315 8.518698 9.255004 5.684079 6.805457 38 H 11.009706 9.277789 10.904866 7.065648 8.938842 39 H 9.467687 7.466520 9.520791 5.037300 8.088517 40 H 7.143582 6.520125 7.581357 2.783061 5.628325 41 H 3.371842 5.124876 4.128252 3.185749 4.516331 42 H 3.388286 7.773730 4.646230 6.937074 6.028485 43 H 2.134549 7.863578 3.942389 6.556769 4.534120 44 H 2.799704 5.165081 2.694307 3.631148 2.580013 45 H 4.099136 4.604480 3.798624 2.526100 3.094584 46 H 4.288499 7.319819 6.177247 2.624050 3.062932 47 H 4.442075 8.545880 6.759358 3.893955 2.514804 48 H 3.111717 7.776593 5.647143 3.725487 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257292 8.866619 10.172123 7.449930 5.536345 42 H 11.070716 12.230992 13.937740 11.671645 9.565965 43 H 9.655847 11.097110 13.091935 11.581324 9.260924 44 H 5.955736 7.009132 8.973041 8.261369 6.070415 45 H 4.829085 5.474633 7.277595 6.600987 4.538293 46 H 5.804376 6.861023 8.438278 6.353425 4.009273 47 H 5.388502 6.968879 8.867536 7.527539 5.133054 48 H 6.710700 8.105460 9.918229 8.070874 5.680706 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966561 4.506732 0.000000 45 H 4.552397 7.169208 6.066716 1.778070 0.000000 46 H 3.522716 6.479644 6.126798 4.755431 4.377639 47 H 4.895992 6.910686 6.020164 4.915372 4.848562 48 H 3.518284 5.183627 4.622047 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923035496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000012 0.000004 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3148 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000095 -0.000002928 -0.000001234 2 9 -0.000000958 -0.000001348 -0.000000292 3 9 0.000001042 0.000002904 0.000000869 4 8 0.000000403 0.000000884 0.000000226 5 7 -0.000002013 0.000000831 0.000000964 6 7 -0.000002066 0.000001370 0.000000951 7 7 -0.000002905 0.000002206 0.000001734 8 7 0.000000517 -0.000000979 -0.000000622 9 7 0.000001279 0.000001298 0.000000120 10 6 -0.000002609 0.000002224 0.000001766 11 6 -0.000002556 0.000001036 0.000001166 12 6 -0.000001426 -0.000000262 0.000000337 13 6 -0.000000069 0.000000120 -0.000000077 14 6 0.000000555 -0.000001126 -0.000000583 15 6 0.000001898 -0.000000884 -0.000000874 16 6 0.000000453 -0.000001514 -0.000000673 17 6 0.000000080 -0.000002694 -0.000001131 18 6 0.000000515 -0.000001442 -0.000000817 19 6 0.000001057 0.000000817 -0.000000044 20 6 0.000000605 -0.000000967 -0.000000522 21 6 0.000000215 -0.000001472 -0.000000608 22 6 0.000000485 -0.000000955 -0.000000543 23 6 0.000000999 0.000000190 -0.000000169 24 6 0.000001365 0.000000759 0.000000054 25 6 0.000001233 0.000000126 -0.000000272 26 6 0.000000046 0.000000396 0.000000138 27 6 0.000000413 0.000001479 0.000000478 28 6 0.000000544 0.000001773 0.000000744 29 6 0.000000138 0.000001202 0.000000403 30 6 -0.000000484 0.000000123 0.000000173 31 6 -0.000000451 -0.000000312 0.000000193 32 1 -0.000002792 0.000002953 0.000001993 33 1 -0.000002583 0.000000791 0.000001042 34 1 0.000000500 0.000000522 0.000000120 35 1 0.000000107 -0.000001740 -0.000000770 36 1 0.000000031 -0.000003286 -0.000001344 37 1 -0.000000317 -0.000002267 -0.000000860 38 1 0.000000027 -0.000001286 -0.000000559 39 1 0.000001832 0.000001616 0.000000127 40 1 0.000001533 0.000000601 -0.000000211 41 1 0.000000834 0.000002042 0.000000563 42 1 0.000000124 0.000001524 0.000000563 43 1 -0.000000828 -0.000000428 0.000000018 44 1 -0.000001833 -0.000000908 0.000000124 45 1 -0.000001470 -0.000000546 0.000000184 46 1 0.000002222 -0.000000176 -0.000000733 47 1 0.000002275 -0.000001647 -0.000001311 48 1 0.000001938 -0.000000622 -0.000000799 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000055 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 58 72 129 DE= -1.27D-11 DEPred=-4.68D-12 R= 2.72D+00 Trust test= 2.72D+00 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00192 0.00275 0.00379 0.00532 0.00732 Eigenvalues --- 0.00792 0.00895 0.01114 0.01629 0.01656 Eigenvalues --- 0.01728 0.01864 0.01866 0.01984 0.02108 Eigenvalues --- 0.02134 0.02152 0.02157 0.02181 0.02200 Eigenvalues --- 0.02210 0.02210 0.02227 0.02235 0.02253 Eigenvalues --- 0.02267 0.02275 0.02298 0.02406 0.02434 Eigenvalues --- 0.02502 0.02790 0.03435 0.04477 0.04615 Eigenvalues --- 0.05107 0.05249 0.05377 0.05532 0.05593 Eigenvalues --- 0.05662 0.06066 0.06806 0.07162 0.08008 Eigenvalues --- 0.08346 0.08581 0.09008 0.09421 0.12647 Eigenvalues --- 0.14492 0.15258 0.15723 0.15882 0.15951 Eigenvalues --- 0.15966 0.15977 0.15991 0.16002 0.16007 Eigenvalues --- 0.16022 0.16035 0.16345 0.17601 0.18139 Eigenvalues --- 0.19147 0.20024 0.21426 0.21979 0.22110 Eigenvalues --- 0.22482 0.22851 0.22986 0.23517 0.23803 Eigenvalues --- 0.24290 0.24450 0.24633 0.24923 0.24968 Eigenvalues --- 0.25097 0.25160 0.25928 0.26297 0.28175 Eigenvalues --- 0.29280 0.29949 0.30503 0.30896 0.32263 Eigenvalues --- 0.33421 0.34078 0.34508 0.34556 0.34634 Eigenvalues --- 0.34726 0.34744 0.35001 0.35268 0.35431 Eigenvalues --- 0.35487 0.35508 0.35551 0.35595 0.35697 Eigenvalues --- 0.35868 0.35992 0.36149 0.36923 0.37748 Eigenvalues --- 0.38300 0.39551 0.40316 0.42214 0.42586 Eigenvalues --- 0.42749 0.43610 0.45525 0.45830 0.45866 Eigenvalues --- 0.46718 0.47155 0.47353 0.47589 0.48047 Eigenvalues --- 0.48317 0.49685 0.50611 0.51847 0.53070 Eigenvalues --- 0.53645 0.54027 0.55113 0.56021 0.60429 Eigenvalues --- 0.65376 0.68035 1.30118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.41280091D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92350137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.024835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947514 6.664964 2 9 0 -2.011433 10.803171 2.889724 3 9 0 2.350516 9.529341 -0.057321 4 8 0 1.107015 8.410668 4.442305 5 7 0 1.134147 11.170752 5.057480 6 7 0 2.182770 10.901488 5.860795 7 7 0 2.701613 12.555754 4.412627 8 7 0 -0.483085 7.355942 6.490674 9 7 0 3.712725 4.224964 12.039306 10 6 0 3.095475 11.756155 5.439168 11 6 0 1.462081 12.153090 4.199063 12 6 0 -0.086751 10.392958 5.137948 13 6 0 -0.044991 9.172815 4.182737 14 6 0 -1.330259 8.307984 4.366142 15 6 0 -1.303617 7.079407 3.446980 16 6 0 -1.463275 7.860860 5.798770 17 6 0 -2.194708 7.255956 8.035847 18 6 0 -0.876013 7.013138 7.769677 19 6 0 2.938098 4.698253 11.320453 20 6 0 0.107465 6.424419 8.696812 21 6 0 -0.143002 6.371968 10.074292 22 6 0 0.779601 5.803768 10.938387 23 6 0 1.975772 5.285729 10.427640 24 6 0 2.242409 5.340221 9.055301 25 6 0 1.310171 5.907509 8.199261 26 6 0 0.061121 9.664452 2.744143 27 6 0 1.175335 9.353114 1.965869 28 6 0 1.265910 9.842412 0.671862 29 6 0 0.286740 10.640948 0.103443 30 6 0 -0.829752 10.957587 0.870883 31 6 0 -0.920160 10.467499 2.162858 32 1 0 4.075931 11.808950 5.890736 33 1 0 0.774349 12.537245 3.458033 34 1 0 0.973653 7.975147 5.303812 35 1 0 -2.195501 8.928292 4.118792 36 1 0 -2.751221 7.051462 8.938406 37 1 0 -1.057101 6.792503 10.479348 38 1 0 0.584392 5.766297 12.004020 39 1 0 3.171401 4.937475 8.667837 40 1 0 1.505810 5.947204 7.133997 41 1 0 1.965625 8.736281 2.373680 42 1 0 0.400120 11.002558 -0.911399 43 1 0 -1.629006 11.578412 0.483659 44 1 0 -0.935036 11.038166 4.903739 45 1 0 -0.171276 10.052942 6.171625 46 1 0 -0.415703 6.478946 3.655566 47 1 0 -2.191498 6.465246 3.611212 48 1 0 -1.283158 7.386046 2.398809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828334 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660498 4.226026 4.800454 0.000000 5 N 5.455308 3.837832 5.507719 2.827938 0.000000 6 N 5.987673 5.140843 6.077418 3.061624 1.348120 7 N 7.641821 5.253911 5.409517 4.441324 2.188839 8 N 2.555507 5.214027 7.458498 2.799407 4.384320 9 N 9.343823 12.639368 13.278569 9.056724 10.180320 10 C 7.260453 5.786912 5.977044 4.017461 2.082112 11 C 6.584027 3.949929 5.078402 3.767088 1.345142 12 C 4.072485 2.987839 5.803183 2.416293 1.449838 13 C 4.022182 2.863012 4.882996 1.405475 2.479373 14 C 2.842633 2.978216 5.882758 2.440625 3.840142 15 C 3.723276 3.831183 5.624499 2.928153 5.027475 16 C 1.734116 4.173754 7.184889 2.957816 4.272177 17 C 1.716956 6.252912 9.556500 5.014806 5.939493 18 C 2.539531 6.282314 8.831968 4.117875 5.355605 19 C 8.188709 11.525843 12.374910 8.027690 9.185440 20 C 3.984514 7.575320 9.555452 4.800533 6.068484 21 C 4.696658 8.645497 10.901202 6.118669 7.058884 22 C 6.071681 9.877493 11.715514 7.007297 7.969648 23 C 6.755361 10.156778 11.317379 6.807658 8.011270 24 C 6.293537 9.271102 10.029970 5.656545 7.155831 25 C 4.977569 7.949323 9.075854 4.519048 6.132169 26 C 5.240839 2.369252 3.620467 2.355763 2.961731 27 C 6.417440 3.621003 2.346359 2.650587 3.586581 28 C 7.575758 4.072216 1.343909 4.036258 4.584265 29 C 7.801881 3.615422 2.349614 4.946991 5.053837 30 C 6.868983 2.344341 3.607707 4.795093 4.629247 31 C 5.549119 1.353472 4.062838 3.679113 3.618504 32 H 8.065824 6.861024 6.599474 4.739275 3.123412 33 H 6.731885 3.330250 4.887689 4.255361 2.134242 34 H 4.165479 4.768257 5.749175 0.974504 3.209100 35 H 2.834442 2.249370 6.202213 3.358453 4.122659 36 H 2.452820 7.156058 10.634412 6.078516 6.864854 37 H 4.417722 8.637049 11.407171 6.614208 7.305292 38 H 6.771090 10.732139 12.757572 8.027787 8.818435 39 H 7.120636 9.729067 9.893809 5.846356 7.485908 40 H 4.918540 7.346105 8.078383 3.670544 5.633427 41 H 6.582493 4.511688 2.585895 2.263282 3.717631 42 H 8.834339 4.505982 2.589182 5.989970 6.016195 43 H 7.291890 2.556638 4.508652 5.761188 5.359201 44 H 4.094744 2.295672 6.138690 3.359559 2.079119 45 H 3.531328 3.836652 6.740427 2.705852 2.048157 46 H 4.207398 4.672450 5.544584 2.582476 5.136189 47 H 3.481066 4.401200 6.593686 3.918618 5.940823 48 H 4.619242 3.528191 4.881586 3.307364 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480449 6.441943 0.000000 9 N 9.224463 11.339781 7.628574 0.000000 10 C 1.319566 1.359512 5.768330 10.033028 0.000000 11 C 2.201648 1.320678 5.661075 11.374972 2.088874 12 C 2.435536 3.602604 3.348196 10.005444 3.474997 13 C 3.281327 4.363595 2.969769 10.016353 4.256147 14 C 4.615368 5.856766 2.477443 10.048889 5.712127 15 C 5.708739 6.853081 3.164462 10.350825 6.722559 16 C 4.747937 6.427264 1.301709 8.885662 6.007066 17 C 6.097792 8.074004 2.308075 7.753216 7.414888 18 C 5.302758 7.402012 1.381215 6.860040 6.610612 19 C 8.298102 10.464908 6.488032 1.157928 9.188485 20 C 5.691576 7.916888 2.466481 5.385886 6.925883 21 C 6.609033 8.853558 3.731779 4.830893 7.807789 22 C 7.330591 9.584831 4.877065 3.508256 8.428261 23 C 7.241248 9.463640 5.082465 2.596092 8.246514 24 C 6.413744 8.592393 4.250736 3.508548 7.414065 25 C 5.582981 7.776495 2.869319 4.832098 6.709105 26 C 3.968018 4.256250 4.434171 11.371995 4.565708 27 C 4.310781 4.309647 5.216600 11.584921 4.639543 28 C 5.374690 4.839090 6.565066 12.913613 5.453158 29 C 6.067117 5.297844 7.223615 13.977376 6.132099 30 C 5.829035 5.250583 6.683867 13.809271 6.075717 31 C 4.846778 4.747579 5.348160 12.568893 5.340427 32 H 2.099629 2.152039 6.401080 9.770040 1.080738 33 H 3.229956 2.150799 6.133837 12.303101 3.150019 34 H 3.214912 4.976145 1.978419 8.181275 4.337795 35 H 5.108555 6.101356 3.321216 10.943626 6.142852 36 H 6.974142 8.972921 3.350902 7.706313 8.280257 37 H 6.979367 9.173228 4.068966 5.637105 8.202752 38 H 8.164816 10.402337 5.836391 3.487609 9.234783 39 H 6.665307 8.738746 4.893290 3.488195 7.544830 40 H 5.159868 7.246291 2.520735 5.647888 6.256468 41 H 4.110382 4.391738 4.985093 10.808731 4.448980 42 H 7.003618 6.004544 8.298708 14.987658 6.939925 43 H 6.625817 5.928427 7.431462 14.701709 6.849042 44 H 3.264254 3.971080 4.035022 10.905857 4.128827 45 H 2.521543 4.196622 2.733646 9.136764 3.756207 46 H 5.583366 6.871565 2.968417 9.613087 6.584721 47 H 6.623826 7.853603 3.464580 10.531451 7.699819 48 H 6.029621 6.830794 4.169458 11.308866 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754989 2.547374 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518793 1.506664 2.483360 17 C 7.216296 4.762570 4.810622 3.914175 4.677917 18 C 6.680948 4.355699 4.268599 3.669743 4.344300 19 C 10.414769 8.933238 8.936862 8.922526 9.254924 20 C 7.408266 5.334092 5.287135 4.936554 5.475481 21 C 8.397379 6.367026 6.524168 6.143347 6.765261 22 C 9.284296 7.446900 7.594026 7.342820 7.879608 23 C 9.285456 7.636663 7.628350 7.536950 7.918414 24 C 8.402806 6.804469 6.607788 6.599984 6.859470 25 C 7.418352 5.607342 5.350808 5.237074 5.548820 26 C 3.205120 2.506570 1.523981 2.531171 3.006484 27 C 3.592943 3.568786 2.536968 3.623757 3.675410 28 C 4.221239 4.698800 3.806976 4.768886 4.683796 29 C 4.521293 5.054427 4.348114 5.121329 5.137417 30 C 4.214083 4.367917 3.843129 4.414492 4.679862 31 C 3.558428 3.090516 2.553828 3.112258 3.643512 32 H 3.132476 4.460902 5.181550 6.618764 7.568359 33 H 1.081515 2.856847 3.537782 4.810477 5.840040 34 H 4.349050 2.645332 1.931024 2.509585 3.071829 35 H 4.876850 2.762381 2.165312 1.092980 2.159899 36 H 8.138789 5.719133 5.868578 4.950109 5.679093 37 H 8.632738 6.514247 6.807170 6.304172 7.042534 38 H 10.123183 8.306586 8.554119 8.274252 8.860687 39 H 8.657760 7.268973 6.956968 7.080244 7.202153 40 H 6.865039 5.126908 4.638909 4.612763 4.771672 41 H 3.906425 3.820734 2.739676 3.875074 3.819051 42 H 5.344932 6.099447 5.431050 6.173118 6.106497 43 H 4.867165 5.044429 4.688196 5.085138 5.397055 44 H 2.736017 1.091208 2.188963 2.810535 4.234357 45 H 3.312020 1.091441 2.178588 2.765482 4.189009 46 H 6.001447 4.198233 2.769886 2.164881 1.091994 47 H 6.785703 4.710393 3.502151 2.169639 1.092015 48 H 5.788087 4.239787 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737127 6.608796 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195707 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155711 3.758881 2.487239 3.722135 1.400448 26 C 3.861020 6.236324 5.758791 10.319555 6.777479 27 C 4.886739 7.252579 6.585416 10.596382 7.417762 28 C 6.136790 8.537793 7.935465 11.943663 8.799119 29 C 6.574815 8.974340 8.560616 12.967907 9.573779 30 C 5.854498 8.179357 7.946960 12.750273 9.092478 31 C 4.506595 6.813991 6.585665 11.490513 7.752101 32 H 6.802843 8.040657 7.145067 9.018786 7.253686 33 H 5.688110 7.593661 7.199286 11.311465 8.078130 34 H 2.489310 4.244969 3.229120 7.127205 3.829816 35 H 2.120823 4.259110 4.328720 9.803621 5.703621 36 H 3.488731 1.079879 2.209933 6.601522 2.936603 37 H 4.818109 2.734893 2.724664 4.588568 2.160818 38 H 6.861870 5.068420 4.649415 2.673558 3.405615 39 H 6.185300 5.879617 4.636446 2.673580 3.405811 40 H 3.776290 4.027406 2.685774 4.597580 2.150696 41 H 4.924933 7.180520 6.337264 9.863879 6.984230 42 H 7.639953 10.041084 9.638727 13.992991 10.647193 43 H 6.488303 8.720045 8.631036 13.624651 9.850627 44 H 3.342962 5.069713 4.941451 9.816816 6.063075 45 H 2.571674 3.923357 3.505828 8.053032 4.429497 46 H 2.756885 4.791186 4.174105 8.553908 5.068613 47 H 2.695080 4.494732 4.395852 9.426951 5.581238 48 H 3.437678 5.711746 5.399171 10.229319 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038233 9.086623 9.048493 7.955357 6.740404 27 C 8.739094 9.657150 9.422626 8.215961 7.123591 28 C 10.121003 11.043038 10.790851 9.565842 8.493948 29 C 10.854800 11.875910 11.752456 10.585750 9.433722 30 C 10.305448 11.423944 11.461786 10.391230 9.153561 31 C 8.942490 10.082137 10.175646 9.154048 7.887081 32 H 8.053714 8.509217 8.218672 7.431065 6.914168 33 H 9.089942 10.064563 10.129330 9.234813 8.168216 34 H 5.155054 6.041604 5.872889 4.756706 3.573793 35 H 6.798199 8.069743 8.394601 7.545755 6.169691 36 H 2.924852 4.245394 5.261188 5.279996 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326806 9.130197 8.762002 7.500260 6.509145 42 H 11.934100 12.945611 12.796039 11.609961 10.478160 43 H 11.013424 12.183975 12.307520 11.286095 10.016407 44 H 7.009661 8.170427 8.489807 7.732930 6.498081 45 H 5.364809 6.456133 6.741646 6.029195 4.846710 46 H 6.425407 7.411079 7.280378 6.125308 4.893909 47 H 6.780592 7.934259 8.075957 7.110788 5.798529 48 H 7.825685 8.926532 8.915945 7.805377 6.523547 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533409 5.463440 6.245009 7.015337 7.070322 33 H 3.044877 3.539214 3.907238 3.884196 3.429548 34 H 3.199745 3.616813 5.002705 5.884061 5.638978 35 H 2.742979 4.022200 4.969740 5.021727 4.065984 36 H 7.287378 8.326568 9.605337 10.008506 9.167049 37 H 8.326579 9.166234 10.530200 11.147908 10.474837 38 H 10.060554 10.676093 12.062214 12.863691 12.365114 39 H 8.191965 8.270340 9.572091 10.686426 10.632190 40 H 5.930925 6.198305 7.549131 8.540845 8.353764 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990508 4.917599 4.969241 4.035035 45 H 3.457248 4.471186 5.688341 6.113784 5.417549 46 H 3.347462 3.694228 4.800335 5.516635 5.290002 47 H 4.007620 4.731014 5.656739 5.990208 5.435520 48 H 2.667860 3.178204 3.938760 4.281083 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966553 4.925379 0.000000 35 H 2.796665 7.125225 4.720292 3.515152 0.000000 36 H 7.805777 8.861828 8.518095 5.285656 5.201922 37 H 9.093314 8.518692 9.255006 5.684082 6.805455 38 H 11.009698 9.277755 10.904848 7.065645 8.938838 39 H 9.467671 7.466434 9.520736 5.037282 8.088514 40 H 7.143571 6.520068 7.581318 2.783041 5.628324 41 H 3.371842 5.124878 4.128231 3.185750 4.516332 42 H 3.388286 7.773731 4.646208 6.937075 6.028487 43 H 2.134549 7.863583 3.942382 6.556769 4.534121 44 H 2.799698 5.165080 2.694309 3.631149 2.580017 45 H 4.099134 4.604479 3.798625 2.526102 3.094584 46 H 4.288498 7.319816 6.177235 2.624051 3.062932 47 H 4.442078 8.545879 6.759355 3.893953 2.514805 48 H 3.111719 7.776597 5.647136 3.725490 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753693 4.298188 4.959725 2.479196 0.000000 41 H 8.257293 8.866623 10.172122 7.449915 5.536334 42 H 11.070717 12.230993 13.937734 11.671632 9.565957 43 H 9.655848 11.097108 13.091927 11.581309 9.260916 44 H 5.955743 7.009135 8.973030 8.261337 6.070393 45 H 4.829087 5.474635 7.277581 6.600951 4.538265 46 H 5.804379 6.861029 8.438290 6.353449 4.009294 47 H 5.388500 6.968877 8.867543 7.527564 5.133075 48 H 6.710699 8.105462 9.918236 8.070892 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966552 4.506725 0.000000 45 H 4.552398 7.169205 6.066712 1.778070 0.000000 46 H 3.522715 6.479645 6.126798 4.755432 4.377641 47 H 4.895993 6.910694 6.020170 4.915376 4.848563 48 H 3.518289 5.183634 4.622050 4.442280 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722497 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8934164844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000015 -0.000007 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3177 2687. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000032 -0.000002976 -0.000001219 2 9 -0.000001011 -0.000001293 -0.000000283 3 9 0.000001055 0.000002867 0.000000903 4 8 0.000000489 0.000000776 0.000000292 5 7 -0.000001967 0.000000599 0.000000763 6 7 -0.000002055 0.000001489 0.000001406 7 7 -0.000002898 0.000002161 0.000001749 8 7 0.000000749 -0.000000772 -0.000000484 9 7 0.000001250 0.000001141 0.000000174 10 6 -0.000002626 0.000002211 0.000001520 11 6 -0.000002566 0.000001348 0.000001225 12 6 -0.000001381 -0.000000282 0.000000228 13 6 -0.000000191 -0.000000100 0.000000076 14 6 0.000000531 -0.000001060 -0.000000642 15 6 0.000001756 -0.000000827 -0.000000877 16 6 0.000000383 -0.000001610 -0.000000819 17 6 0.000000192 -0.000002538 -0.000001104 18 6 0.000000389 -0.000001578 -0.000000696 19 6 0.000001329 0.000000719 0.000000115 20 6 0.000000652 -0.000000848 -0.000000565 21 6 0.000000146 -0.000001361 -0.000000674 22 6 0.000000161 -0.000000769 -0.000000367 23 6 0.000000934 0.000000187 -0.000000199 24 6 0.000001378 0.000000693 -0.000000335 25 6 0.000001214 0.000000221 -0.000000315 26 6 -0.000000047 0.000000410 0.000000088 27 6 0.000000535 0.000001506 0.000000514 28 6 0.000000500 0.000001904 0.000000564 29 6 0.000000020 0.000001152 0.000000465 30 6 -0.000000413 0.000000077 0.000000191 31 6 -0.000000455 -0.000000272 -0.000000078 32 1 -0.000002830 0.000002926 0.000002003 33 1 -0.000002585 0.000000861 0.000001054 34 1 0.000000510 0.000000614 0.000000042 35 1 0.000000140 -0.000001776 -0.000000730 36 1 0.000000041 -0.000003310 -0.000001392 37 1 -0.000000216 -0.000002277 -0.000000855 38 1 0.000000051 -0.000001295 -0.000000500 39 1 0.000001861 0.000001497 0.000000119 40 1 0.000001529 0.000000534 -0.000000164 41 1 0.000000876 0.000002027 0.000000622 42 1 0.000000112 0.000001473 0.000000593 43 1 -0.000000823 -0.000000493 0.000000046 44 1 -0.000001873 -0.000000921 0.000000196 45 1 -0.000001479 -0.000000592 0.000000174 46 1 0.000002315 -0.000000226 -0.000000694 47 1 0.000002317 -0.000001595 -0.000001324 48 1 0.000001967 -0.000000624 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000093 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 58 72 130 DE= 3.73D-11 DEPred=-1.02D-11 R=-3.64D+00 Trust test=-3.64D+00 RLast= 3.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00195 0.00272 0.00382 0.00533 0.00657 Eigenvalues --- 0.00736 0.00902 0.01119 0.01622 0.01648 Eigenvalues --- 0.01712 0.01862 0.01942 0.02010 0.02110 Eigenvalues --- 0.02139 0.02150 0.02156 0.02180 0.02202 Eigenvalues --- 0.02209 0.02210 0.02220 0.02234 0.02250 Eigenvalues --- 0.02267 0.02274 0.02300 0.02375 0.02476 Eigenvalues --- 0.02519 0.02960 0.03453 0.04461 0.04626 Eigenvalues --- 0.05027 0.05248 0.05412 0.05528 0.05591 Eigenvalues --- 0.05665 0.06062 0.06807 0.07118 0.07969 Eigenvalues --- 0.08393 0.08734 0.09003 0.09475 0.12636 Eigenvalues --- 0.14458 0.15245 0.15729 0.15887 0.15950 Eigenvalues --- 0.15970 0.15976 0.15991 0.16002 0.16007 Eigenvalues --- 0.16019 0.16039 0.16343 0.17622 0.18136 Eigenvalues --- 0.18927 0.19878 0.21506 0.21987 0.22137 Eigenvalues --- 0.22510 0.22868 0.23005 0.23515 0.23785 Eigenvalues --- 0.24309 0.24466 0.24635 0.24920 0.24983 Eigenvalues --- 0.25087 0.25175 0.25920 0.26253 0.28120 Eigenvalues --- 0.29381 0.29896 0.30469 0.30896 0.32257 Eigenvalues --- 0.33417 0.34091 0.34524 0.34555 0.34635 Eigenvalues --- 0.34729 0.34835 0.35027 0.35263 0.35435 Eigenvalues --- 0.35487 0.35509 0.35549 0.35595 0.35695 Eigenvalues --- 0.35863 0.36006 0.36159 0.37153 0.37656 Eigenvalues --- 0.38297 0.39549 0.40649 0.42193 0.42601 Eigenvalues --- 0.42748 0.43609 0.45522 0.45829 0.45862 Eigenvalues --- 0.46703 0.47158 0.47338 0.47588 0.48042 Eigenvalues --- 0.48372 0.49665 0.50567 0.51820 0.52909 Eigenvalues --- 0.53582 0.54035 0.55118 0.56033 0.60422 Eigenvalues --- 0.65401 0.68064 1.30104 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.97810929D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94925836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11261 0.00000 0.00000 0.00001 0.00001 -3.11260 D5 1.23711 -0.00000 0.00000 0.00001 0.00001 1.23712 D6 -0.88269 0.00000 0.00000 0.00001 0.00001 -0.88268 D7 -2.98088 0.00000 0.00000 0.00001 0.00001 -2.98087 D8 0.00621 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D9 3.08473 0.00000 0.00000 -0.00001 -0.00001 3.08472 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00001 0.00001 -3.14031 D12 -3.07922 -0.00000 0.00000 0.00001 0.00001 -3.07921 D13 0.07110 -0.00000 0.00000 0.00001 0.00001 0.07111 D14 -1.57195 -0.00000 0.00000 0.00001 0.00001 -1.57194 D15 2.57305 -0.00000 0.00000 0.00001 0.00001 2.57306 D16 0.52041 -0.00000 0.00000 0.00001 0.00001 0.52042 D17 1.49293 0.00000 0.00000 0.00001 0.00001 1.49294 D18 -0.64525 0.00000 0.00000 0.00001 0.00001 -0.64525 D19 -2.69789 0.00000 0.00000 0.00001 0.00001 -2.69788 D20 -0.00318 0.00000 0.00000 0.00001 0.00001 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D28 0.01258 -0.00000 0.00000 -0.00001 -0.00001 0.01258 D29 3.14122 -0.00000 0.00000 -0.00001 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0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00001 0.00001 -0.01954 D106 3.10939 0.00000 0.00000 0.00001 0.00001 3.10940 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.560442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947551 6.664981 2 9 0 -2.011434 10.803159 2.889704 3 9 0 2.350530 9.529322 -0.057315 4 8 0 1.107031 8.410699 4.442321 5 7 0 1.134124 11.170795 5.057470 6 7 0 2.182758 10.901546 5.860776 7 7 0 2.701563 12.555821 4.412604 8 7 0 -0.483069 7.355956 6.490686 9 7 0 3.712679 4.224838 12.039288 10 6 0 3.095448 11.756225 5.439139 11 6 0 1.462034 12.153140 4.199052 12 6 0 -0.086760 10.392980 5.137945 13 6 0 -0.044982 9.172831 4.182742 14 6 0 -1.330243 8.307989 4.366150 15 6 0 -1.303585 7.079403 3.447000 16 6 0 -1.463258 7.860876 5.798782 17 6 0 -2.194688 7.255995 8.035865 18 6 0 -0.875997 7.013161 7.769691 19 6 0 2.938066 4.698158 11.320441 20 6 0 0.107473 6.424423 8.696821 21 6 0 -0.142983 6.371985 10.074303 22 6 0 0.779607 5.803755 10.938393 23 6 0 1.975755 5.285672 10.427636 24 6 0 2.242384 5.340152 9.055294 25 6 0 1.310158 5.907471 8.199261 26 6 0 0.061130 9.664454 2.744143 27 6 0 1.175348 9.353116 1.965875 28 6 0 1.265921 9.842395 0.671861 29 6 0 0.286744 10.640913 0.103429 30 6 0 -0.829751 10.957554 0.870863 31 6 0 -0.920157 10.467485 2.162845 32 1 0 4.075907 11.809032 5.890697 33 1 0 0.774289 12.537291 3.458033 34 1 0 0.973669 7.975177 5.303827 35 1 0 -2.195489 8.928285 4.118792 36 1 0 -2.751201 7.051507 8.938427 37 1 0 -1.057065 6.792552 10.479366 38 1 0 0.584405 5.766292 12.004027 39 1 0 3.171358 4.937371 8.667823 40 1 0 1.505789 5.947156 7.133995 41 1 0 1.965642 8.736295 2.373697 42 1 0 0.400122 11.002508 -0.911419 43 1 0 -1.629011 11.578366 0.483629 44 1 0 -0.935057 11.038171 4.903737 45 1 0 -0.171276 10.052965 6.171624 46 1 0 -0.415667 6.478952 3.655598 47 1 0 -2.191461 6.465237 3.611234 48 1 0 -1.283121 7.386031 2.398826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660494 4.226028 4.800452 0.000000 5 N 5.455286 3.837825 5.507732 2.827945 0.000000 6 N 5.987660 5.140836 6.077413 3.061621 1.348120 7 N 7.641799 5.253893 5.409538 4.441335 2.188839 8 N 2.555508 5.214036 7.458493 2.799410 4.384338 9 N 9.343821 12.639409 13.278585 9.056751 10.180425 10 C 7.260438 5.786898 5.977039 4.017460 2.082112 11 C 6.584001 3.949914 5.078436 3.767104 1.345143 12 C 4.072462 2.987843 5.803191 2.416292 1.449838 13 C 4.022174 2.863014 4.882996 1.405475 2.479375 14 C 2.842634 2.978219 5.882754 2.440626 3.840141 15 C 3.723288 3.831186 5.624490 2.928154 5.027477 16 C 1.734116 4.173758 7.184885 2.957817 4.272177 17 C 1.716956 6.252913 9.556495 5.014803 5.939485 18 C 2.539531 6.282322 8.831963 4.117876 5.355618 19 C 8.188707 11.525880 12.374921 8.027713 9.185534 20 C 3.984514 7.575335 9.555449 4.800539 6.068520 21 C 4.696659 8.645512 10.901196 6.118669 7.058909 22 C 6.071681 9.877516 11.715513 7.007303 7.969695 23 C 6.755359 10.156808 11.317386 6.807677 8.011348 24 C 6.293534 9.271133 10.029979 5.656571 7.155923 25 C 4.977566 7.949347 9.075859 4.519071 6.132243 26 C 5.240833 2.369253 3.620467 2.355763 2.961733 27 C 6.417434 3.621003 2.346359 2.650585 3.586589 28 C 7.575753 4.072216 1.343909 4.036257 4.584276 29 C 7.801876 3.615421 2.349614 4.946990 5.053845 30 C 6.868977 2.344340 3.607707 4.795093 4.629250 31 C 5.549114 1.353472 4.062838 3.679113 3.618504 32 H 8.065813 6.861010 6.599458 4.739270 3.123412 33 H 6.731854 3.330235 4.887749 4.255385 2.134243 34 H 4.165475 4.768261 5.749170 0.974504 3.209114 35 H 2.834441 2.249374 6.202210 3.358453 4.122656 36 H 2.452820 7.156060 10.634406 6.078513 6.864845 37 H 4.417726 8.637058 11.407159 6.614199 7.305291 38 H 6.771091 10.732162 12.757569 8.027791 8.818475 39 H 7.120632 9.729104 9.893827 5.846393 7.486023 40 H 4.918535 7.346130 8.078393 3.670580 5.633515 41 H 6.582488 4.511687 2.585895 2.263279 3.717641 42 H 8.834334 4.505982 2.589182 5.989969 6.016205 43 H 7.291884 2.556637 4.508652 5.761188 5.359203 44 H 4.094707 2.295680 6.138709 3.359560 2.079119 45 H 3.531305 3.836661 6.740429 2.705845 2.048158 46 H 4.207408 4.672455 5.544577 2.582478 5.136194 47 H 3.481086 4.401203 6.593675 3.918620 5.940824 48 H 4.619254 3.528196 4.881573 3.307363 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480472 6.441965 0.000000 9 N 9.224592 11.339927 7.628577 0.000000 10 C 1.319566 1.359512 5.768353 10.033182 0.000000 11 C 2.201648 1.320678 5.661094 11.375090 2.088874 12 C 2.435536 3.602603 3.348206 10.005511 3.474996 13 C 3.281323 4.363597 2.969774 10.016384 4.256143 14 C 4.615368 5.856765 2.477442 10.048892 5.712125 15 C 5.708737 6.853084 3.164451 10.350790 6.722556 16 C 4.747942 6.427265 1.301709 8.885663 6.007069 17 C 6.097794 8.073999 2.308075 7.753212 7.414890 18 C 5.302780 7.402031 1.381215 6.860040 6.610635 19 C 8.298220 10.465038 6.488034 1.157928 9.188623 20 C 5.691625 7.916935 2.466481 5.385886 6.925937 21 C 6.609070 8.853593 3.731779 4.830894 7.807831 22 C 7.330654 9.584896 4.877066 3.508256 8.428333 23 C 7.241347 9.463746 5.082467 2.596092 8.246628 24 C 6.413861 8.592514 4.250738 3.508549 7.414195 25 C 5.583075 7.776589 2.869321 4.832098 6.709206 26 C 3.968009 4.256249 4.434174 11.372025 4.565696 27 C 4.310773 4.309656 5.216599 11.584944 4.639534 28 C 5.374684 4.839102 6.565064 12.913635 5.453150 29 C 6.067111 5.297850 7.223614 13.977403 6.132090 30 C 5.829029 5.250578 6.683869 13.809303 6.075706 31 C 4.846771 4.747570 5.348165 12.568928 5.340415 32 H 2.099628 2.152039 6.401105 9.770215 1.080738 33 H 3.229957 2.150799 6.133854 12.303209 3.150019 34 H 3.214922 4.976163 1.978422 8.181299 4.337808 35 H 5.108553 6.101350 3.321217 10.943634 6.142847 36 H 6.974144 8.972914 3.350902 7.706305 8.280259 37 H 6.979374 9.173231 4.068964 5.637106 8.202762 38 H 8.164870 10.402393 5.836392 3.487609 9.234846 39 H 6.665450 8.738900 4.893293 3.488196 7.544994 40 H 5.159976 7.246399 2.520738 5.647889 6.256583 41 H 4.110373 4.391754 4.985089 10.808748 4.448973 42 H 7.003614 6.004551 8.298706 14.987684 6.939917 43 H 6.625812 5.928418 7.431464 14.701744 6.849031 44 H 3.264256 3.971081 4.035023 10.905918 4.128829 45 H 2.521546 4.196623 2.733656 9.136830 3.756210 46 H 5.583365 6.871574 2.968400 9.613039 6.584721 47 H 6.623826 7.853604 3.464567 10.531398 7.699818 48 H 6.029616 6.830794 4.169448 11.308831 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339702 1.550137 0.000000 14 C 4.754989 2.547372 1.559963 0.000000 15 C 5.827267 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956857 2.518793 1.506664 2.483359 17 C 7.216286 4.762560 4.810618 3.914175 4.677919 18 C 6.680961 4.355704 4.268602 3.669742 4.344292 19 C 10.414874 8.933298 8.936890 8.922527 9.254890 20 C 7.408304 5.334114 5.287144 4.936553 5.475463 21 C 8.397405 6.367040 6.524173 6.143347 6.765248 22 C 9.284347 7.446930 7.594039 7.342821 7.879589 23 C 9.285542 7.636713 7.628373 7.536951 7.918384 24 C 8.402906 6.804528 6.607816 6.599984 6.859434 25 C 7.418430 5.607390 5.350831 5.237073 5.548788 26 C 3.205128 2.506573 1.523982 2.531171 3.006484 27 C 3.592966 3.568790 2.536968 3.623754 3.675406 28 C 4.221265 4.698808 3.806976 4.768882 4.683790 29 C 4.521312 5.054437 4.348115 5.121325 5.137409 30 C 4.214089 4.367925 3.843130 4.414490 4.679857 31 C 3.558428 3.090522 2.553830 3.112258 3.643511 32 H 3.132476 4.460901 5.181544 6.618761 7.568354 33 H 1.081515 2.856848 3.537796 4.810481 5.840053 34 H 4.349069 2.645335 1.931024 2.509584 3.071824 35 H 4.876844 2.762380 2.165311 1.092980 2.159899 36 H 8.138776 5.719121 5.868575 4.950109 5.679096 37 H 8.632735 6.514242 6.807166 6.304172 7.042530 38 H 10.123226 8.306611 8.554129 8.274253 8.860670 39 H 8.657888 7.269047 6.957004 7.080244 7.202111 40 H 6.865132 5.126966 4.638939 4.612761 4.771634 41 H 3.906452 3.820736 2.739675 3.875071 3.819047 42 H 5.344953 6.099458 5.431051 6.173114 6.106488 43 H 4.867165 5.044437 4.688197 5.085136 5.397050 44 H 2.736016 1.091208 2.188964 2.810528 4.234353 45 H 3.312020 1.091441 2.178586 2.765480 4.189006 46 H 6.001460 4.198232 2.769887 2.164881 1.091995 47 H 6.785706 4.710391 3.502151 2.169638 1.092015 48 H 5.788093 4.239788 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737129 6.608792 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195704 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454999 2.421154 25 C 4.155710 3.758878 2.487238 3.722135 1.400449 26 C 3.861020 6.236322 5.758793 10.319580 6.777487 27 C 4.886737 7.252574 6.585414 10.596400 7.417764 28 C 6.136787 8.537789 7.935463 11.943680 8.799120 29 C 6.574813 8.974337 8.560615 12.967930 9.573783 30 C 5.854497 8.179355 7.946962 12.750301 9.092485 31 C 4.506596 6.813990 6.585668 11.490543 7.752111 32 H 6.802848 8.040663 7.145093 9.018943 7.253745 33 H 5.688108 7.593646 7.199295 11.311560 8.078162 34 H 2.489309 4.244967 3.229121 7.127226 3.829823 35 H 2.120823 4.259110 4.328721 9.803628 5.703623 36 H 3.488731 1.079879 2.209933 6.601515 2.936601 37 H 4.818110 2.734898 2.724664 4.588569 2.160819 38 H 6.861871 5.068421 4.649415 2.673560 3.405615 39 H 6.185301 5.879612 4.636445 2.673580 3.405812 40 H 3.776289 4.027401 2.685773 4.597580 2.150696 41 H 4.924929 7.180514 6.337259 9.863893 6.984228 42 H 7.639950 10.041080 9.638726 13.993012 10.647196 43 H 6.488302 8.720043 8.631039 13.624682 9.850636 44 H 3.342949 5.069689 4.941446 9.816870 6.063088 45 H 2.571669 3.923345 3.505833 8.053092 4.429520 46 H 2.756882 4.791185 4.174092 8.553862 5.068587 47 H 2.695080 4.494738 4.395842 9.426902 5.581215 48 H 3.437677 5.711748 5.399164 10.229286 6.520980 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400020 0.000000 24 C 2.791601 2.429137 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038238 9.086634 9.048513 7.955381 6.740423 27 C 8.739093 9.657154 9.422640 8.215978 7.123604 28 C 10.121002 11.043042 10.790863 9.565857 8.493958 29 C 10.854803 11.875919 11.752473 10.585768 9.433734 30 C 10.305455 11.423958 11.461807 10.391253 9.153576 31 C 8.942499 10.082153 10.175670 9.154074 7.887100 32 H 8.053762 8.509299 8.218801 7.431211 6.914279 33 H 9.089962 10.064606 10.129406 9.234903 8.168286 34 H 5.155054 6.041611 5.872906 4.756732 3.573817 35 H 6.798203 8.069748 8.394607 7.545758 6.169692 36 H 2.924853 4.245392 5.261182 5.279989 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156818 3.409621 3.875939 39 H 3.875714 3.409778 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145324 1.083807 41 H 8.326800 9.130196 8.762010 7.500274 6.509154 42 H 11.934102 12.945620 12.796054 11.609977 10.478170 43 H 11.013434 12.183992 12.307543 11.286118 10.016423 44 H 7.009667 8.170450 8.489849 7.732980 6.498119 45 H 5.364823 6.456164 6.741697 6.029255 4.846760 46 H 6.425385 7.411050 7.280337 6.125260 4.893866 47 H 6.780577 7.934233 8.075914 7.110737 5.798485 48 H 7.825672 8.926513 8.915916 7.805342 6.523517 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533394 5.463423 6.244992 7.015321 7.070306 33 H 3.044901 3.539259 3.907291 3.884239 3.429572 34 H 3.199745 3.616809 5.002702 5.884059 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065983 36 H 7.287376 8.326564 9.605333 10.008503 9.167047 37 H 8.326576 9.166225 10.530193 11.147905 10.474839 38 H 10.060564 10.676095 12.062217 12.863700 12.365128 39 H 8.191997 8.270366 9.572114 10.686451 10.632218 40 H 5.930948 6.198323 7.549145 8.540859 8.353781 41 H 2.150785 1.082290 2.146932 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746513 3.990521 4.917617 4.969263 4.035054 45 H 3.457250 4.471186 5.688344 6.113792 5.417558 46 H 3.347464 3.694227 4.800331 5.516631 5.290000 47 H 4.007619 4.731010 5.656731 5.990198 5.435513 48 H 2.667859 3.178198 3.938750 4.281073 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376307 0.000000 33 H 2.971995 4.165201 0.000000 34 H 4.434405 4.966563 4.925403 0.000000 35 H 2.796665 7.125220 4.720286 3.515151 0.000000 36 H 7.805776 8.861834 8.518076 5.285654 5.201922 37 H 9.093317 8.518707 9.254999 5.684073 6.805459 38 H 11.009714 9.277829 10.904884 7.065648 8.938845 39 H 9.467703 7.466617 9.520853 5.037318 8.088518 40 H 7.143593 6.520191 7.581402 2.783080 5.628324 41 H 3.371841 5.124862 4.128278 3.185745 4.516329 42 H 3.388286 7.773716 4.646253 6.937072 6.028484 43 H 2.134549 7.863567 3.942394 6.556770 4.534119 44 H 2.799714 5.165083 2.694306 3.631149 2.580009 45 H 4.099141 4.604482 3.798623 2.526099 3.094586 46 H 4.288499 7.319813 6.177257 2.624043 3.062932 47 H 4.442076 8.545876 6.759363 3.893949 2.514804 48 H 3.111718 7.776586 5.647153 3.725483 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294402 4.960136 4.302290 0.000000 40 H 4.753686 4.298189 4.959726 2.479197 0.000000 41 H 8.257287 8.866610 10.172118 7.449939 5.536352 42 H 11.070714 12.230990 13.937743 11.671654 9.565969 43 H 9.655847 11.097113 13.091944 11.581338 9.260932 44 H 5.955719 7.009123 8.973048 8.261401 6.070438 45 H 4.829075 5.474629 7.277606 6.601024 4.538323 46 H 5.804379 6.861017 8.438264 6.353394 4.009244 47 H 5.388507 6.968876 8.867521 7.527502 5.133021 48 H 6.710703 8.105458 9.918220 8.070851 5.680686 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484840 5.966575 4.506744 0.000000 45 H 4.552393 7.169213 6.066723 1.778069 0.000000 46 H 3.522713 6.479639 6.126795 4.755429 4.377635 47 H 4.895989 6.910682 6.020163 4.915368 4.848560 48 H 3.518282 5.183622 4.622045 4.442281 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722490 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8914861604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000036 0.000015 -0.000018 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1300. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000213 -0.000002944 -0.000001350 2 9 -0.000000797 -0.000001447 -0.000000222 3 9 0.000001138 0.000002902 0.000000800 4 8 0.000000417 0.000000731 0.000000191 5 7 -0.000001718 0.000000969 0.000000888 6 7 -0.000001963 0.000000979 0.000000552 7 7 -0.000002781 0.000001858 0.000001589 8 7 0.000000195 -0.000001109 -0.000000541 9 7 0.000001131 0.000001363 -0.000000030 10 6 -0.000002895 0.000002711 0.000002142 11 6 -0.000002516 0.000001189 0.000001356 12 6 -0.000001873 -0.000000610 0.000000461 13 6 0.000000008 0.000000593 -0.000000278 14 6 0.000000489 -0.000001405 -0.000000524 15 6 0.000002176 -0.000000724 -0.000000748 16 6 0.000000600 -0.000001429 -0.000000701 17 6 0.000000085 -0.000002788 -0.000001175 18 6 0.000000637 -0.000001410 -0.000000746 19 6 0.000001325 0.000000726 0.000000248 20 6 0.000000732 -0.000001052 -0.000000533 21 6 0.000000299 -0.000001491 -0.000000809 22 6 0.000000752 -0.000001092 -0.000000655 23 6 0.000000755 0.000000306 -0.000000409 24 6 0.000001415 0.000000692 0.000000419 25 6 0.000000866 0.000000247 -0.000000164 26 6 -0.000000181 0.000000407 0.000000434 27 6 0.000000718 0.000001446 0.000000155 28 6 0.000000303 0.000001777 0.000001026 29 6 0.000000209 0.000001216 0.000000323 30 6 -0.000000363 0.000000077 0.000000049 31 6 -0.000000711 -0.000000186 0.000000455 32 1 -0.000002815 0.000002990 0.000001937 33 1 -0.000002602 0.000000651 0.000000961 34 1 0.000000494 0.000000508 0.000000219 35 1 0.000000036 -0.000001613 -0.000000859 36 1 0.000000060 -0.000003244 -0.000001341 37 1 -0.000000358 -0.000002226 -0.000000877 38 1 0.000000080 -0.000001297 -0.000000586 39 1 0.000001769 0.000001652 0.000000171 40 1 0.000001513 0.000000638 -0.000000253 41 1 0.000000850 0.000002058 0.000000518 42 1 0.000000081 0.000001513 0.000000611 43 1 -0.000000786 -0.000000451 0.000000003 44 1 -0.000001851 -0.000000762 -0.000000092 45 1 -0.000001367 -0.000000475 0.000000249 46 1 0.000002146 -0.000000163 -0.000000766 47 1 0.000002167 -0.000001700 -0.000001294 48 1 0.000001919 -0.000000579 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003244 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000545 RMS 0.000000130 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 38 51 57 58 72 131 DE= 3.87D-11 DEPred=-3.56D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00194 0.00269 0.00384 0.00531 0.00731 Eigenvalues --- 0.00735 0.00895 0.01100 0.01610 0.01655 Eigenvalues --- 0.01754 0.01863 0.01948 0.02018 0.02110 Eigenvalues --- 0.02137 0.02152 0.02156 0.02181 0.02202 Eigenvalues --- 0.02210 0.02210 0.02231 0.02235 0.02253 Eigenvalues --- 0.02268 0.02275 0.02302 0.02410 0.02474 Eigenvalues --- 0.02518 0.02968 0.03460 0.04494 0.04652 Eigenvalues --- 0.05097 0.05240 0.05407 0.05535 0.05602 Eigenvalues --- 0.05664 0.06060 0.06810 0.07120 0.08014 Eigenvalues --- 0.08362 0.08578 0.08972 0.09432 0.12669 Eigenvalues --- 0.14490 0.15259 0.15732 0.15881 0.15949 Eigenvalues --- 0.15966 0.15977 0.15991 0.16002 0.16007 Eigenvalues --- 0.16021 0.16041 0.16346 0.17591 0.18142 Eigenvalues --- 0.19075 0.19968 0.21482 0.21981 0.22121 Eigenvalues --- 0.22454 0.22865 0.22999 0.23522 0.23822 Eigenvalues --- 0.24289 0.24455 0.24653 0.24921 0.24981 Eigenvalues --- 0.25091 0.25181 0.25930 0.26309 0.28169 Eigenvalues --- 0.29267 0.30024 0.30512 0.30890 0.32160 Eigenvalues --- 0.33393 0.34079 0.34502 0.34556 0.34634 Eigenvalues --- 0.34722 0.34744 0.34997 0.35269 0.35437 Eigenvalues --- 0.35487 0.35509 0.35552 0.35595 0.35695 Eigenvalues --- 0.35873 0.36001 0.36149 0.36833 0.37727 Eigenvalues --- 0.38413 0.39555 0.40352 0.42207 0.42577 Eigenvalues --- 0.42761 0.43603 0.45516 0.45829 0.45874 Eigenvalues --- 0.46720 0.47161 0.47318 0.47583 0.48049 Eigenvalues --- 0.48308 0.49676 0.50655 0.51835 0.52960 Eigenvalues --- 0.53671 0.54049 0.54964 0.56021 0.60429 Eigenvalues --- 0.65408 0.68035 1.30164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-2.13218807D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93753777D-03 Quartic linear search produced a step of -0.78261. Iteration 1 RMS(Cart)= 0.00004108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 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 0.000187 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.715112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947506 6.664963 2 9 0 -2.011438 10.803165 2.889713 3 9 0 2.350515 9.529335 -0.057325 4 8 0 1.107016 8.410677 4.442305 5 7 0 1.134147 11.170756 5.057481 6 7 0 2.182759 10.901496 5.860812 7 7 0 2.701622 12.555755 4.412643 8 7 0 -0.483077 7.355956 6.490679 9 7 0 3.712714 4.224932 12.039301 10 6 0 3.095470 11.756161 5.439193 11 6 0 1.462092 12.153091 4.199065 12 6 0 -0.086755 10.392967 5.137942 13 6 0 -0.044991 9.172821 4.182734 14 6 0 -1.330259 8.307989 4.366144 15 6 0 -1.303620 7.079412 3.446982 16 6 0 -1.463271 7.860865 5.798773 17 6 0 -2.194703 7.255956 8.035848 18 6 0 -0.876006 7.013147 7.769680 19 6 0 2.938094 4.698233 11.320449 20 6 0 0.107472 6.424427 8.696814 21 6 0 -0.142996 6.371971 10.074293 22 6 0 0.779603 5.803764 10.938387 23 6 0 1.975773 5.285721 10.427638 24 6 0 2.242412 5.340219 9.055300 25 6 0 1.310177 5.907516 8.199262 26 6 0 0.061119 9.664452 2.744138 27 6 0 1.175335 9.353115 1.965866 28 6 0 1.265907 9.842406 0.671856 29 6 0 0.286734 10.640933 0.103433 30 6 0 -0.829759 10.957573 0.870871 31 6 0 -0.920165 10.467493 2.162849 32 1 0 4.075920 11.808957 5.890773 33 1 0 0.774370 12.537244 3.458025 34 1 0 0.973659 7.975164 5.303816 35 1 0 -2.195500 8.928298 4.118797 36 1 0 -2.751216 7.051456 8.938406 37 1 0 -1.057094 6.792508 10.479351 38 1 0 0.584393 5.766287 12.004020 39 1 0 3.171402 4.937470 8.667835 40 1 0 1.505816 5.947215 7.133998 41 1 0 1.965627 8.736288 2.373681 42 1 0 0.400112 11.002537 -0.911412 43 1 0 -1.629016 11.578392 0.483643 44 1 0 -0.935035 11.038178 4.903724 45 1 0 -0.171289 10.052953 6.171619 46 1 0 -0.415705 6.478952 3.655564 47 1 0 -2.191499 6.465251 3.611219 48 1 0 -1.283167 7.386051 2.398811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828342 0.000000 3 F 8.713519 5.416116 0.000000 4 O 4.660500 4.226026 4.800453 0.000000 5 N 5.455314 3.837845 5.507727 2.827935 0.000000 6 N 5.987668 5.140855 6.077443 3.061628 1.348120 7 N 7.641827 5.253934 5.409538 4.441319 2.188839 8 N 2.555507 5.214028 7.458496 2.799405 4.384309 9 N 9.343822 12.639384 13.278577 9.056736 10.180338 10 C 7.260451 5.786930 5.977074 4.017461 2.082112 11 C 6.584039 3.949951 5.078410 3.767082 1.345142 12 C 4.072494 2.987842 5.803183 2.416293 1.449838 13 C 4.022186 2.863013 4.882996 1.405475 2.479374 14 C 2.842632 2.978214 5.882759 2.440626 3.840140 15 C 3.723268 3.831174 5.624499 2.928157 5.027476 16 C 1.734116 4.173757 7.184889 2.957816 4.272174 17 C 1.716956 6.252918 9.556500 5.014806 5.939492 18 C 2.539531 6.282318 8.831967 4.117874 5.355600 19 C 8.188708 11.525857 12.374916 8.027699 9.185453 20 C 3.984514 7.575325 9.555451 4.800534 6.068479 21 C 4.696658 8.645505 10.901203 6.118672 7.058883 22 C 6.071681 9.877504 11.715516 7.007302 7.969652 23 C 6.755360 10.156789 11.317382 6.807665 8.011277 24 C 6.293535 9.271110 10.029970 5.656550 7.155834 25 C 4.977568 7.949328 9.075852 4.519050 6.132166 26 C 5.240843 2.369252 3.620467 2.355763 2.961739 27 C 6.417442 3.621003 2.346359 2.650586 3.586587 28 C 7.575760 4.072216 1.343909 4.036258 4.584276 29 C 7.801884 3.615422 2.349614 4.946991 5.053852 30 C 6.868987 2.344341 3.607707 4.795093 4.629263 31 C 5.549125 1.353472 4.062838 3.679113 3.618518 32 H 8.065817 6.861043 6.599512 4.739278 3.123412 33 H 6.731904 3.330275 4.887682 4.255351 2.134242 34 H 4.165482 4.768258 5.749175 0.974504 3.209088 35 H 2.834442 2.249368 6.202217 3.358453 4.122657 36 H 2.452820 7.156066 10.634412 6.078517 6.864857 37 H 4.417723 8.637057 11.407171 6.614210 7.305290 38 H 6.771090 10.732151 12.757576 8.027793 8.818441 39 H 7.120634 9.729075 9.893810 5.846363 7.485914 40 H 4.918537 7.346107 8.078380 3.670545 5.633422 41 H 6.582495 4.511688 2.585895 2.263281 3.717631 42 H 8.834342 4.505982 2.589182 5.989970 6.016211 43 H 7.291895 2.556638 4.508652 5.761188 5.359219 44 H 4.094766 2.295673 6.138684 3.359559 2.079118 45 H 3.531329 3.836649 6.740430 2.705857 2.048157 46 H 4.207392 4.672442 5.544578 2.582480 5.136189 47 H 3.481054 4.401192 6.593688 3.918621 5.940823 48 H 4.619234 3.528177 4.881589 3.307371 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480432 6.441929 0.000000 9 N 9.224478 11.339789 7.628577 0.000000 10 C 1.319566 1.359512 5.768312 10.033036 0.000000 11 C 2.201648 1.320678 5.661067 11.374986 2.088874 12 C 2.435536 3.602604 3.348194 10.005467 3.474997 13 C 3.281331 4.363598 2.969768 10.016366 4.256152 14 C 4.615366 5.856768 2.477444 10.048894 5.712127 15 C 5.708742 6.853086 3.164468 10.350826 6.722564 16 C 4.747928 6.427260 1.301709 8.885664 6.007058 17 C 6.097780 8.074000 2.308075 7.753213 7.414876 18 C 5.302742 7.402001 1.381215 6.860040 6.610595 19 C 8.298111 10.464911 6.488035 1.157928 9.188486 20 C 5.691561 7.916875 2.466481 5.385886 6.925865 21 C 6.609021 8.853548 3.731779 4.830894 7.807772 22 C 7.330585 9.584825 4.877066 3.508256 8.428250 23 C 7.241248 9.463637 5.082467 2.596092 8.246508 24 C 6.413744 8.592386 4.250738 3.508549 7.414057 25 C 5.582972 7.776482 2.869320 4.832098 6.709090 26 C 3.968034 4.256266 4.434170 11.372008 4.565726 27 C 4.310800 4.309661 5.216599 11.584931 4.639564 28 C 5.374714 4.839114 6.565065 12.913623 5.453188 29 C 6.067143 5.297879 7.223614 13.977387 6.132134 30 C 5.829058 5.250617 6.683866 13.809284 6.075749 31 C 4.846796 4.747605 5.348160 12.568907 5.340451 32 H 2.099629 2.152039 6.401059 9.770043 1.080738 33 H 3.229956 2.150800 6.133832 12.303117 3.150020 34 H 3.214901 4.976129 1.978419 8.181285 4.337781 35 H 5.108550 6.101360 3.321215 10.943629 6.142851 36 H 6.974131 8.972920 3.350902 7.706308 8.280246 37 H 6.979350 9.173217 4.068965 5.637106 8.202733 38 H 8.164811 10.402333 5.836392 3.487609 9.234773 39 H 6.665313 8.738742 4.893292 3.488196 7.544828 40 H 5.159860 7.246276 2.520736 5.647889 6.256453 41 H 4.110396 4.391740 4.985092 10.808739 4.448993 42 H 7.003647 6.004582 8.298706 14.987669 6.939963 43 H 6.625841 5.928465 7.431461 14.701723 6.849076 44 H 3.264252 3.971079 4.035027 10.905886 4.128825 45 H 2.521540 4.196621 2.733643 9.136794 3.756205 46 H 5.583371 6.871566 2.968426 9.613090 6.584725 47 H 6.623826 7.853608 3.464585 10.531444 7.699822 48 H 6.029631 6.830805 4.169464 11.308870 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754991 2.547372 1.559963 0.000000 15 C 5.827264 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956862 2.518794 1.506664 2.483360 17 C 7.216300 4.762578 4.810625 3.914175 4.677915 18 C 6.680944 4.355703 4.268601 3.669744 4.344302 19 C 10.414778 8.933259 8.936873 8.922530 9.254925 20 C 7.408261 5.334098 5.287138 4.936555 5.475484 21 C 8.397378 6.367035 6.524173 6.143348 6.765262 22 C 9.284299 7.446914 7.594033 7.342822 7.879610 23 C 9.285460 7.636679 7.628359 7.536953 7.918416 24 C 8.402806 6.804482 6.607794 6.599986 6.859473 25 C 7.418346 5.607350 5.350812 5.237076 5.548823 26 C 3.205130 2.506571 1.523981 2.531171 3.006482 27 C 3.592948 3.568785 2.536968 3.623758 3.675411 28 C 4.221251 4.698801 3.806976 4.768886 4.683794 29 C 4.521315 5.054430 4.348115 5.121328 5.137410 30 C 4.214109 4.367920 3.843129 4.414491 4.679853 31 C 3.558449 3.090518 2.553829 3.112257 3.643505 32 H 3.132476 4.460901 5.181556 6.618764 7.568366 33 H 1.081515 2.856847 3.537782 4.810482 5.840042 34 H 4.349036 2.645329 1.931024 2.509589 3.071840 35 H 4.876855 2.762376 2.165310 1.092980 2.159899 36 H 8.138796 5.719142 5.868582 4.950109 5.679089 37 H 8.632737 6.514255 6.807174 6.304173 7.042535 38 H 10.123188 8.306602 8.554128 8.274255 8.860688 39 H 8.657761 7.268988 6.956975 7.080247 7.202155 40 H 6.865030 5.126913 4.638911 4.612764 4.771676 41 H 3.906420 3.820732 2.739676 3.875076 3.819056 42 H 5.344956 6.099450 5.431050 6.173117 6.106489 43 H 4.867195 5.044432 4.688196 5.085135 5.397043 44 H 2.736017 1.091208 2.188963 2.810538 4.234357 45 H 3.312020 1.091441 2.178588 2.765475 4.189005 46 H 6.001447 4.198234 2.769885 2.164881 1.091995 47 H 6.785707 4.710391 3.502151 2.169639 1.092015 48 H 5.788094 4.239786 2.812118 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861021 6.236327 5.758792 10.319565 6.777481 27 C 4.886740 7.252580 6.585416 10.596390 7.417763 28 C 6.136790 8.537794 7.935465 11.943670 8.799119 29 C 6.574815 8.974342 8.560616 12.967917 9.573780 30 C 5.854498 8.179360 7.946961 12.750284 9.092480 31 C 4.506597 6.813995 6.585667 11.490525 7.752104 32 H 6.802832 8.040639 7.145044 9.018782 7.253661 33 H 5.688115 7.593672 7.199288 11.311477 8.078130 34 H 2.489312 4.244970 3.229120 7.127213 3.829817 35 H 2.120823 4.259109 4.328719 9.803623 5.703620 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818110 2.734894 2.724664 4.588569 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636445 2.673580 3.405811 40 H 3.776290 4.027404 2.685773 4.597581 2.150696 41 H 4.924933 7.180520 6.337262 9.863886 6.984229 42 H 7.639953 10.041085 9.638727 13.993000 10.647194 43 H 6.488303 8.720049 8.631038 13.624663 9.850630 44 H 3.342972 5.069731 4.941464 9.816842 6.063089 45 H 2.571669 3.923360 3.505831 8.053058 4.429506 46 H 2.756887 4.791186 4.174110 8.553911 5.068618 47 H 2.695078 4.494726 4.395851 9.426946 5.581237 48 H 3.437677 5.711743 5.399173 10.229322 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086630 9.048500 7.955362 6.740407 27 C 8.739097 9.657154 9.422631 8.215964 7.123591 28 C 10.121005 11.043042 10.790856 9.565844 8.493948 29 C 10.854804 11.875915 11.752462 10.585753 9.433723 30 C 10.305453 11.423952 11.461793 10.391235 9.153562 31 C 8.942496 10.082145 10.175655 9.154054 7.887084 32 H 8.053689 8.509198 8.218660 7.431053 6.914149 33 H 9.089948 10.064571 10.129337 9.234814 8.168213 34 H 5.155056 6.041608 5.872895 4.756711 3.573796 35 H 6.798199 8.069743 8.394603 7.545756 6.169691 36 H 2.924851 4.245391 5.261184 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130199 8.762006 7.500262 6.509144 42 H 11.934104 12.945617 12.796045 11.609964 10.478160 43 H 11.013430 12.183983 12.307528 11.286100 10.016409 44 H 7.009679 8.170449 8.489829 7.732948 6.498095 45 H 5.364821 6.456151 6.741667 6.029215 4.846723 46 H 6.425411 7.411083 7.280382 6.125312 4.893914 47 H 6.780590 7.934255 8.075953 7.110786 5.798529 48 H 7.825687 8.926534 8.915949 7.805381 6.523552 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533429 5.463465 6.245045 7.015377 7.070357 33 H 3.044880 3.539208 3.907237 3.884208 3.429571 34 H 3.199745 3.616812 5.002705 5.884061 5.638978 35 H 2.742981 4.022203 4.969743 5.021729 4.065985 36 H 7.287382 8.326569 9.605339 10.008509 9.167054 37 H 8.326583 9.166236 10.530203 11.147912 10.474843 38 H 10.060562 10.676098 12.062219 12.863699 12.365123 39 H 8.191971 8.270344 9.572094 10.686430 10.632195 40 H 5.930924 6.198303 7.549129 8.540843 8.353763 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746499 3.990502 4.917593 4.969237 4.035032 45 H 3.457249 4.471188 5.688343 6.113787 5.417550 46 H 3.347456 3.694225 4.800328 5.516624 5.289990 47 H 4.007618 4.731016 5.656739 5.990203 5.435513 48 H 2.667858 3.178209 3.938760 4.281076 3.911004 31 32 33 34 35 31 C 0.000000 32 H 6.376347 0.000000 33 H 2.972002 4.165201 0.000000 34 H 4.434404 4.966539 4.925366 0.000000 35 H 2.796665 7.125223 4.720301 3.515153 0.000000 36 H 7.805782 8.861810 8.518110 5.285658 5.201921 37 H 9.093320 8.518664 9.255013 5.684083 6.805454 38 H 11.009708 9.277737 10.904860 7.065649 8.938840 39 H 9.467677 7.466428 9.520737 5.037289 8.088516 40 H 7.143572 6.520050 7.581310 2.783044 5.628324 41 H 3.371842 5.124897 4.128216 3.185750 4.516335 42 H 3.388286 7.773777 4.646222 6.937075 6.028489 43 H 2.134549 7.863619 3.942411 6.556770 4.534121 44 H 2.799696 5.165078 2.694310 3.631148 2.580015 45 H 4.099133 4.604477 3.798626 2.526103 3.094569 46 H 4.288488 7.319823 6.177232 2.624065 3.062932 47 H 4.442072 8.545882 6.759360 3.893963 2.514806 48 H 3.111709 7.776613 5.647139 3.725503 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709133 2.464189 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257293 8.866623 10.172125 7.449918 5.536332 42 H 11.070720 12.230997 13.937742 11.671635 9.565954 43 H 9.655853 11.097115 13.091937 11.581314 9.260915 44 H 5.955765 7.009154 8.973054 8.261355 6.070402 45 H 4.829092 5.474643 7.277600 6.600973 4.538275 46 H 5.804377 6.861033 8.438294 6.353453 4.009301 47 H 5.388491 6.968874 8.867538 7.527562 5.133077 48 H 6.710695 8.105463 9.918238 8.070898 5.680728 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484825 5.966548 4.506723 0.000000 45 H 4.552400 7.169207 6.066712 1.778070 0.000000 46 H 3.522716 6.479633 6.126784 4.755433 4.377643 47 H 4.895999 6.910688 6.020160 4.915377 4.848557 48 H 3.518300 5.183626 4.622034 4.442276 4.752128 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358967 0.0722496 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924225206 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000009 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000034 -0.000014 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2384. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2864 2409. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000158 -0.000002738 -0.000001171 2 9 -0.000000981 -0.000001321 -0.000000304 3 9 0.000001074 0.000002870 0.000000875 4 8 0.000000540 0.000000893 0.000000243 5 7 -0.000002222 0.000001044 0.000000931 6 7 -0.000001913 0.000001185 0.000001062 7 7 -0.000003002 0.000002275 0.000001872 8 7 0.000000525 -0.000001041 -0.000000592 9 7 0.000001324 0.000001261 0.000000179 10 6 -0.000002558 0.000002283 0.000001501 11 6 -0.000002374 0.000000987 0.000001076 12 6 -0.000001512 -0.000000264 0.000000269 13 6 -0.000000164 -0.000000053 0.000000070 14 6 0.000000517 -0.000001034 -0.000000602 15 6 0.000001902 -0.000000874 -0.000000867 16 6 0.000000459 -0.000001535 -0.000000758 17 6 0.000000091 -0.000002736 -0.000001203 18 6 0.000000475 -0.000001418 -0.000000690 19 6 0.000000950 0.000000812 -0.000000178 20 6 0.000000603 -0.000000909 -0.000000577 21 6 0.000000238 -0.000001416 -0.000000540 22 6 0.000000426 -0.000000913 -0.000000492 23 6 0.000001020 0.000000208 -0.000000139 24 6 0.000001366 0.000000699 -0.000000025 25 6 0.000001293 0.000000036 -0.000000269 26 6 0.000000143 0.000000524 0.000000259 27 6 0.000000501 0.000001425 0.000000445 28 6 0.000000456 0.000001861 0.000000644 29 6 0.000000095 0.000001191 0.000000474 30 6 -0.000000434 0.000000104 0.000000150 31 6 -0.000000505 -0.000000246 -0.000000002 32 1 -0.000002814 0.000002921 0.000001998 33 1 -0.000002591 0.000000824 0.000001138 34 1 0.000000410 0.000000490 0.000000076 35 1 0.000000037 -0.000001837 -0.000000777 36 1 0.000000004 -0.000003298 -0.000001359 37 1 -0.000000262 -0.000002245 -0.000000831 38 1 0.000000029 -0.000001249 -0.000000563 39 1 0.000001822 0.000001575 0.000000113 40 1 0.000001553 0.000000563 -0.000000200 41 1 0.000000842 0.000002020 0.000000583 42 1 0.000000113 0.000001505 0.000000587 43 1 -0.000000815 -0.000000454 0.000000034 44 1 -0.000001906 -0.000001016 0.000000225 45 1 -0.000001425 -0.000000502 0.000000184 46 1 0.000002256 -0.000000201 -0.000000700 47 1 0.000002300 -0.000001625 -0.000001333 48 1 0.000001957 -0.000000634 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000060 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 58 72 132 DE= -4.87D-11 DEPred=-1.72D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00191 0.00273 0.00398 0.00541 0.00630 Eigenvalues --- 0.00745 0.00898 0.01105 0.01602 0.01653 Eigenvalues --- 0.01746 0.01863 0.01948 0.02017 0.02110 Eigenvalues --- 0.02138 0.02151 0.02156 0.02181 0.02202 Eigenvalues --- 0.02210 0.02210 0.02230 0.02235 0.02252 Eigenvalues --- 0.02267 0.02274 0.02301 0.02407 0.02472 Eigenvalues --- 0.02517 0.02956 0.03458 0.04485 0.04657 Eigenvalues --- 0.05095 0.05252 0.05412 0.05523 0.05594 Eigenvalues --- 0.05665 0.06037 0.06808 0.07132 0.07895 Eigenvalues --- 0.08392 0.08633 0.08975 0.09437 0.12615 Eigenvalues --- 0.14449 0.15281 0.15743 0.15880 0.15948 Eigenvalues --- 0.15965 0.15976 0.15990 0.16002 0.16007 Eigenvalues --- 0.16022 0.16039 0.16339 0.17589 0.18137 Eigenvalues --- 0.18966 0.19992 0.21428 0.21981 0.22153 Eigenvalues --- 0.22502 0.22851 0.22987 0.23569 0.23791 Eigenvalues --- 0.24296 0.24461 0.24639 0.24918 0.24968 Eigenvalues --- 0.25080 0.25169 0.25921 0.26293 0.28285 Eigenvalues --- 0.29326 0.29963 0.30438 0.30881 0.32153 Eigenvalues --- 0.33371 0.34081 0.34512 0.34553 0.34633 Eigenvalues --- 0.34726 0.34794 0.35008 0.35272 0.35427 Eigenvalues --- 0.35487 0.35507 0.35547 0.35596 0.35679 Eigenvalues --- 0.35854 0.36002 0.36153 0.36880 0.37754 Eigenvalues --- 0.38226 0.39544 0.40530 0.42271 0.42617 Eigenvalues --- 0.42760 0.43615 0.45498 0.45823 0.45864 Eigenvalues --- 0.46698 0.47160 0.47326 0.47576 0.48042 Eigenvalues --- 0.48275 0.49628 0.50539 0.51719 0.52627 Eigenvalues --- 0.53512 0.54026 0.54992 0.56051 0.60409 Eigenvalues --- 0.65386 0.68052 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-9.90306364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90977036D-03 Quartic linear search produced a step of -0.16935. Iteration 1 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 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-0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 -0.00000 0.00000 0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.122693D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947508 6.664963 2 9 0 -2.011437 10.803164 2.889715 3 9 0 2.350521 9.529342 -0.057319 4 8 0 1.107018 8.410675 4.442306 5 7 0 1.134144 11.170757 5.057480 6 7 0 2.182767 10.901493 5.860795 7 7 0 2.701607 12.555767 4.412635 8 7 0 -0.483079 7.355948 6.490677 9 7 0 3.712714 4.224938 12.039304 10 6 0 3.095470 11.756164 5.439172 11 6 0 1.462076 12.153100 4.199067 12 6 0 -0.086754 10.392964 5.137946 13 6 0 -0.044990 9.172819 4.182737 14 6 0 -1.330257 8.307986 4.366144 15 6 0 -1.303616 7.079410 3.446981 16 6 0 -1.463271 7.860861 5.798772 17 6 0 -2.194704 7.255954 8.035847 18 6 0 -0.876008 7.013142 7.769679 19 6 0 2.938092 4.698236 11.320452 20 6 0 0.107469 6.424422 8.696813 21 6 0 -0.142992 6.371982 10.074295 22 6 0 0.779607 5.803776 10.938389 23 6 0 1.975770 5.285720 10.427640 24 6 0 2.242403 5.340202 9.055300 25 6 0 1.310168 5.907496 8.199260 26 6 0 0.061122 9.664453 2.744141 27 6 0 1.175339 9.353117 1.965870 28 6 0 1.265913 9.842411 0.671861 29 6 0 0.286740 10.640940 0.103438 30 6 0 -0.829754 10.957577 0.870875 31 6 0 -0.920162 10.467494 2.162852 32 1 0 4.075926 11.808959 5.890741 33 1 0 0.774344 12.537257 3.458039 34 1 0 0.973659 7.975159 5.303816 35 1 0 -2.195499 8.928294 4.118796 36 1 0 -2.751218 7.051456 8.938406 37 1 0 -1.057085 6.792530 10.479353 38 1 0 0.584402 5.766312 12.004024 39 1 0 3.171389 4.937443 8.667834 40 1 0 1.505803 5.947184 7.133995 41 1 0 1.965630 8.736290 2.373685 42 1 0 0.400119 11.002545 -0.911406 43 1 0 -1.629011 11.578396 0.483647 44 1 0 -0.935038 11.038171 4.903733 45 1 0 -0.171282 10.052948 6.171623 46 1 0 -0.415696 6.478955 3.655558 47 1 0 -2.191491 6.465244 3.611221 48 1 0 -1.283168 7.386049 2.398809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828339 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660499 4.226027 4.800452 0.000000 5 N 5.455310 3.837840 5.507720 2.827937 0.000000 6 N 5.987674 5.140850 6.077418 3.061621 1.348120 7 N 7.641824 5.253921 5.409528 4.441327 2.188839 8 N 2.555507 5.214029 7.458497 2.799406 4.384317 9 N 9.343822 12.639381 13.278575 9.056733 10.180339 10 C 7.260454 5.786920 5.977048 4.017460 2.082112 11 C 6.584031 3.949940 5.078411 3.767091 1.345142 12 C 4.072489 2.987844 5.803183 2.416293 1.449838 13 C 4.022184 2.863014 4.882996 1.405475 2.479373 14 C 2.842632 2.978214 5.882759 2.440626 3.840141 15 C 3.723272 3.831175 5.624500 2.928155 5.027475 16 C 1.734116 4.173757 7.184889 2.957816 4.272176 17 C 1.716956 6.252916 9.556500 5.014806 5.939494 18 C 2.539531 6.282318 8.831967 4.117875 5.355605 19 C 8.188707 11.525854 12.374914 8.027697 9.185455 20 C 3.984513 7.575325 9.555451 4.800534 6.068485 21 C 4.696658 8.645499 10.901198 6.118667 7.058878 22 C 6.071680 9.877498 11.715512 7.007297 7.969647 23 C 6.755359 10.156787 11.317382 6.807664 8.011281 24 C 6.293535 9.271114 10.029975 5.656555 7.155849 25 C 4.977568 7.949333 9.075858 4.519057 6.132184 26 C 5.240841 2.369253 3.620467 2.355763 2.961734 27 C 6.417441 3.621003 2.346359 2.650586 3.586582 28 C 7.575759 4.072216 1.343909 4.036257 4.584269 29 C 7.801883 3.615422 2.349614 4.946991 5.053844 30 C 6.868985 2.344340 3.607707 4.795093 4.629255 31 C 5.549123 1.353472 4.062838 3.679113 3.618511 32 H 8.065824 6.861033 6.599477 4.739273 3.123412 33 H 6.731890 3.330262 4.887701 4.255365 2.134242 34 H 4.165481 4.768259 5.749174 0.974504 3.209094 35 H 2.834441 2.249368 6.202217 3.358453 4.122656 36 H 2.452820 7.156064 10.634412 6.078517 6.864858 37 H 4.417723 8.637047 11.407163 6.614202 7.305277 38 H 6.771090 10.732142 12.757568 8.027786 8.818430 39 H 7.120634 9.729082 9.893819 5.846371 7.485936 40 H 4.918538 7.346117 8.078391 3.670559 5.633451 41 H 6.582494 4.511688 2.585895 2.263280 3.717628 42 H 8.834341 4.505982 2.589182 5.989969 6.016202 43 H 7.291892 2.556638 4.508652 5.761188 5.359211 44 H 4.094753 2.295677 6.138688 3.359560 2.079118 45 H 3.531328 3.836654 6.740428 2.705854 2.048158 46 H 4.207401 4.672440 5.544572 2.582474 5.136186 47 H 3.481058 4.401198 6.593690 3.918618 5.940823 48 H 4.619235 3.528178 4.881595 3.307375 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480443 6.441940 0.000000 9 N 9.224483 11.339803 7.628576 0.000000 10 C 1.319566 1.359512 5.768325 10.033050 0.000000 11 C 2.201648 1.320678 5.661074 11.374991 2.088874 12 C 2.435537 3.602603 3.348196 10.005460 3.474997 13 C 3.281325 4.363598 2.969769 10.016362 4.256148 14 C 4.615366 5.856768 2.477444 10.048892 5.712126 15 C 5.708738 6.853086 3.164465 10.350826 6.722560 16 C 4.747934 6.427264 1.301709 8.885663 6.007064 17 C 6.097791 8.074004 2.308075 7.753213 7.414887 18 C 5.302755 7.402011 1.381215 6.860040 6.610609 19 C 8.298119 10.464925 6.488033 1.157928 9.188502 20 C 5.691575 7.916889 2.466481 5.385885 6.925883 21 C 6.609025 8.853549 3.731778 4.830893 7.807779 22 C 7.330589 9.584828 4.877065 3.508256 8.428258 23 C 7.241259 9.463652 5.082466 2.596092 8.246526 24 C 6.413765 8.592414 4.250738 3.508548 7.414086 25 C 5.582997 7.776512 2.869321 4.832098 6.709121 26 C 3.968019 4.256258 4.434171 11.372005 4.565711 27 C 4.310780 4.309654 5.216599 11.584929 4.639544 28 C 5.374692 4.839102 6.565065 12.913621 5.453163 29 C 6.067122 5.297860 7.223615 13.977384 6.132109 30 C 5.829042 5.250599 6.683867 13.809281 6.075728 31 C 4.846783 4.747591 5.348161 12.568904 5.340435 32 H 2.099629 2.152039 6.401074 9.770063 1.080738 33 H 3.229956 2.150799 6.133837 12.303120 3.150019 34 H 3.214902 4.976141 1.978420 8.181282 4.337788 35 H 5.108551 6.101356 3.321215 10.943628 6.142849 36 H 6.974144 8.972923 3.350902 7.706308 8.280258 37 H 6.979348 9.173207 4.068963 5.637105 8.202731 38 H 8.164809 10.402328 5.836390 3.487608 9.234774 39 H 6.665338 8.738780 4.893293 3.488195 7.544864 40 H 5.159893 7.246318 2.520739 5.647888 6.256494 41 H 4.110376 4.391741 4.985092 10.808737 4.448977 42 H 7.003625 6.004562 8.298707 14.987666 6.939936 43 H 6.625826 5.928444 7.431462 14.701720 6.849055 44 H 3.264254 3.971078 4.035025 10.905875 4.128826 45 H 2.521545 4.196622 2.733646 9.136783 3.756208 46 H 5.583361 6.871564 2.968426 9.613093 6.584718 47 H 6.623822 7.853607 3.464577 10.531438 7.699818 48 H 6.029627 6.830806 4.169464 11.308873 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827265 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956862 2.518794 1.506664 2.483360 17 C 7.216298 4.762574 4.810624 3.914175 4.677916 18 C 6.680948 4.355701 4.268600 3.669743 4.344302 19 C 10.414785 8.933253 8.936870 8.922528 9.254925 20 C 7.408268 5.334097 5.287137 4.936555 5.475483 21 C 8.397373 6.367024 6.524166 6.143346 6.765264 22 C 9.284295 7.446903 7.594027 7.342820 7.879611 23 C 9.285467 7.636675 7.628357 7.536952 7.918415 24 C 8.402826 6.804486 6.607798 6.599987 6.859471 25 C 7.418368 5.607357 5.350817 5.237077 5.548820 26 C 3.205128 2.506571 1.523982 2.531171 3.006483 27 C 3.592950 3.568785 2.536968 3.623758 3.675411 28 C 4.221249 4.698801 3.806976 4.768887 4.683795 29 C 4.521308 5.054430 4.348115 5.121329 5.137412 30 C 4.214098 4.367921 3.843129 4.414491 4.679855 31 C 3.558440 3.090519 2.553829 3.112257 3.643506 32 H 3.132475 4.460902 5.181550 6.618763 7.568360 33 H 1.081515 2.856846 3.537787 4.810481 5.840046 34 H 4.349047 2.645329 1.931023 2.509588 3.071837 35 H 4.876850 2.762378 2.165311 1.092980 2.159899 36 H 8.138793 5.719138 5.868581 4.950109 5.679092 37 H 8.632721 6.514238 6.807164 6.304170 7.042538 38 H 10.123177 8.306586 8.554119 8.274251 8.860690 39 H 8.657790 7.268997 6.956982 7.080249 7.202153 40 H 6.865064 5.126930 4.638923 4.612768 4.771671 41 H 3.906428 3.820732 2.739675 3.875076 3.819056 42 H 5.344948 6.099450 5.431051 6.173117 6.106491 43 H 4.867181 5.044433 4.688197 5.085136 5.397045 44 H 2.736014 1.091208 2.188963 2.810536 4.234356 45 H 3.312019 1.091441 2.178588 2.765478 4.189008 46 H 6.001446 4.198231 2.769881 2.164881 1.091995 47 H 6.785707 4.710392 3.502151 2.169639 1.092015 48 H 5.788097 4.239789 2.812122 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608793 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939363 3.765107 2.454999 2.421154 25 C 4.155712 3.758879 2.487239 3.722135 1.400448 26 C 3.861021 6.236326 5.758792 10.319562 6.777481 27 C 4.886740 7.252579 6.585416 10.596388 7.417763 28 C 6.136790 8.537793 7.935465 11.943668 8.799119 29 C 6.574816 8.974341 8.560616 12.967914 9.573780 30 C 5.854499 8.179359 7.946961 12.750281 9.092480 31 C 4.506597 6.813994 6.585666 11.490522 7.752104 32 H 6.802840 8.040655 7.145062 9.018804 7.253684 33 H 5.688113 7.593664 7.199288 11.311481 8.078133 34 H 2.489311 4.244970 3.229121 7.127211 3.829818 35 H 2.120823 4.259109 4.328719 9.803622 5.703620 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818107 2.734896 2.724664 4.588568 2.160819 38 H 6.861869 5.068421 4.649415 2.673559 3.405615 39 H 6.185302 5.879614 4.636445 2.673580 3.405811 40 H 3.776292 4.027402 2.685774 4.597580 2.150696 41 H 4.924933 7.180519 6.337262 9.863884 6.984229 42 H 7.639953 10.041085 9.638727 13.992997 10.647194 43 H 6.488303 8.720048 8.631038 13.624660 9.850630 44 H 3.342966 5.069720 4.941457 9.816833 6.063082 45 H 2.571672 3.923358 3.505830 8.053049 4.429503 46 H 2.756890 4.791193 4.174114 8.553915 5.068622 47 H 2.695076 4.494725 4.395846 9.426939 5.581231 48 H 3.437678 5.711744 5.399174 10.229325 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038232 9.086624 9.048498 7.955366 6.740412 27 C 8.739092 9.657149 9.422630 8.215968 7.123597 28 C 10.121000 11.043037 10.790855 9.565849 8.493954 29 C 10.854799 11.875910 11.752461 10.585758 9.433728 30 C 10.305448 11.423946 11.461792 10.391239 9.153568 31 C 8.942490 10.082139 10.175653 9.154058 7.887089 32 H 8.053702 8.509212 8.218683 7.431087 6.914184 33 H 9.089937 10.064563 10.129341 9.234832 8.168232 34 H 5.155051 6.041604 5.872894 4.756716 3.573803 35 H 6.798197 8.069741 8.394602 7.545757 6.169693 36 H 2.924853 4.245393 5.261184 5.279991 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326802 9.130195 8.762005 7.500266 6.509150 42 H 11.934098 12.945612 12.796043 11.609968 10.478165 43 H 11.013424 12.183977 12.307526 11.286104 10.016414 44 H 7.009663 8.170433 8.489820 7.732949 6.498098 45 H 5.364808 6.456138 6.741660 6.029216 4.846729 46 H 6.425417 7.411090 7.280385 6.125313 4.893915 47 H 6.780587 7.934252 8.075946 7.110775 5.798517 48 H 7.825689 8.926537 8.915951 7.805383 6.523553 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463440 6.245014 7.015346 7.070333 33 H 3.044887 3.539224 3.907252 3.884215 3.429568 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022202 4.969742 5.021729 4.065985 36 H 7.287381 8.326569 9.605338 10.008508 9.167052 37 H 8.326573 9.166227 10.530194 11.147902 10.474833 38 H 10.060553 10.676090 12.062211 12.863690 12.365114 39 H 8.191979 8.270352 9.572102 10.686438 10.632202 40 H 5.930936 6.198315 7.549140 8.540854 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746502 3.990505 4.917597 4.969242 4.035037 45 H 3.457249 4.471187 5.688342 6.113787 5.417551 46 H 3.347452 3.694218 4.800322 5.516620 5.289986 47 H 4.007622 4.731018 5.656742 5.990209 5.435520 48 H 2.667863 3.178215 3.938766 4.281081 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376329 0.000000 33 H 2.971999 4.165201 0.000000 34 H 4.434404 4.966544 4.925378 0.000000 35 H 2.796665 7.125222 4.720295 3.515153 0.000000 36 H 7.805780 8.861827 8.518100 5.285657 5.201921 37 H 9.093310 8.518669 9.254991 5.684075 6.805450 38 H 11.009699 9.277744 10.904844 7.065643 8.938836 39 H 9.467684 7.466470 9.520765 5.037296 8.088518 40 H 7.143583 6.520094 7.581342 2.783059 5.628328 41 H 3.371842 5.124874 4.128237 3.185749 4.516335 42 H 3.388286 7.773742 4.646228 6.937074 6.028489 43 H 2.134549 7.863595 3.942403 6.556770 4.534121 44 H 2.799700 5.165080 2.694304 3.631147 2.580014 45 H 4.099135 4.604481 3.798623 2.526101 3.094575 46 H 4.288485 7.319813 6.177235 2.624060 3.062932 47 H 4.442078 8.545877 6.759363 3.893956 2.514809 48 H 3.111712 7.776607 5.647147 3.725504 2.483792 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294404 4.960135 4.302289 0.000000 40 H 4.753687 4.298188 4.959725 2.479196 0.000000 41 H 8.257293 8.866615 10.172118 7.449927 5.536344 42 H 11.070719 12.230987 13.937734 11.671643 9.565965 43 H 9.655852 11.097105 13.091928 11.581321 9.260925 44 H 5.955753 7.009130 8.973033 8.261361 6.070414 45 H 4.829090 5.474624 7.277582 6.600978 4.538290 46 H 5.804386 6.861041 8.438301 6.353452 4.009297 47 H 5.388491 6.968876 8.867538 7.527549 5.133060 48 H 6.710696 8.105465 9.918241 8.070900 5.680729 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484827 5.966553 4.506728 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522709 6.479628 6.126781 4.755430 4.377642 47 H 4.895999 6.910694 6.020168 4.915377 4.848559 48 H 3.518306 5.183630 4.622037 4.442278 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358969 0.0722496 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926412559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000010 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3104 1643. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000010 -0.000002908 -0.000001254 2 9 -0.000000915 -0.000001308 -0.000000229 3 9 0.000001102 0.000002860 0.000000850 4 8 0.000000412 0.000000829 0.000000332 5 7 -0.000001802 0.000000891 0.000000785 6 7 -0.000002166 0.000001507 0.000001306 7 7 -0.000002779 0.000002011 0.000001444 8 7 0.000000547 -0.000000804 -0.000000384 9 7 0.000001294 0.000001245 0.000000158 10 6 -0.000002674 0.000002225 0.000001858 11 6 -0.000002750 0.000001207 0.000001255 12 6 -0.000001397 -0.000000391 0.000000175 13 6 -0.000000220 0.000000069 -0.000000083 14 6 0.000000497 -0.000001032 -0.000000677 15 6 0.000001943 -0.000000823 -0.000000864 16 6 0.000000543 -0.000001608 -0.000000793 17 6 0.000000247 -0.000002655 -0.000001150 18 6 0.000000491 -0.000001568 -0.000000736 19 6 0.000001289 0.000000634 0.000000143 20 6 0.000000660 -0.000000879 -0.000000612 21 6 0.000000150 -0.000001475 -0.000000775 22 6 0.000000311 -0.000000889 -0.000000409 23 6 0.000000890 0.000000271 -0.000000242 24 6 0.000001439 0.000000740 -0.000000152 25 6 0.000001073 0.000000303 -0.000000257 26 6 -0.000000036 0.000000405 0.000000174 27 6 0.000000498 0.000001488 0.000000451 28 6 0.000000458 0.000001872 0.000000714 29 6 0.000000076 0.000001145 0.000000404 30 6 -0.000000436 0.000000116 0.000000179 31 6 -0.000000485 -0.000000308 0.000000085 32 1 -0.000002790 0.000002958 0.000002021 33 1 -0.000002569 0.000000830 0.000001054 34 1 0.000000509 0.000000481 0.000000073 35 1 0.000000066 -0.000001830 -0.000000781 36 1 0.000000025 -0.000003299 -0.000001386 37 1 -0.000000273 -0.000002322 -0.000000876 38 1 0.000000052 -0.000001336 -0.000000538 39 1 0.000001853 0.000001595 0.000000153 40 1 0.000001527 0.000000589 -0.000000168 41 1 0.000000871 0.000002018 0.000000578 42 1 0.000000112 0.000001504 0.000000589 43 1 -0.000000801 -0.000000460 0.000000042 44 1 -0.000001923 -0.000000936 0.000000156 45 1 -0.000001392 -0.000000524 0.000000175 46 1 0.000002245 -0.000000232 -0.000000677 47 1 0.000002240 -0.000001618 -0.000001340 48 1 0.000001974 -0.000000593 -0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000089 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 38 58 72 133 DE= 9.55D-12 DEPred=-2.12D-11 R=-4.50D-01 Trust test=-4.50D-01 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00192 0.00246 0.00367 0.00521 0.00733 Eigenvalues --- 0.00849 0.00971 0.01080 0.01620 0.01657 Eigenvalues --- 0.01748 0.01861 0.01943 0.02015 0.02111 Eigenvalues --- 0.02136 0.02151 0.02156 0.02182 0.02202 Eigenvalues --- 0.02210 0.02211 0.02231 0.02235 0.02252 Eigenvalues --- 0.02268 0.02276 0.02300 0.02395 0.02462 Eigenvalues --- 0.02508 0.03023 0.03468 0.04501 0.04647 Eigenvalues --- 0.05081 0.05258 0.05350 0.05544 0.05608 Eigenvalues --- 0.05660 0.06073 0.06825 0.07095 0.07947 Eigenvalues --- 0.08222 0.08430 0.08980 0.09411 0.12708 Eigenvalues --- 0.14610 0.15241 0.15717 0.15884 0.15946 Eigenvalues --- 0.15965 0.15976 0.15990 0.16002 0.16006 Eigenvalues --- 0.16019 0.16038 0.16366 0.17557 0.18145 Eigenvalues --- 0.19115 0.20014 0.21682 0.21982 0.22086 Eigenvalues --- 0.22472 0.22875 0.23009 0.23549 0.23822 Eigenvalues --- 0.24268 0.24430 0.24647 0.24906 0.24961 Eigenvalues --- 0.25091 0.25158 0.25915 0.26347 0.28104 Eigenvalues --- 0.29206 0.29941 0.30510 0.30937 0.32092 Eigenvalues --- 0.33376 0.34067 0.34470 0.34558 0.34637 Eigenvalues --- 0.34702 0.34738 0.34985 0.35275 0.35430 Eigenvalues --- 0.35486 0.35506 0.35545 0.35594 0.35689 Eigenvalues --- 0.35900 0.35992 0.36144 0.36598 0.37824 Eigenvalues --- 0.38226 0.39631 0.40255 0.42214 0.42562 Eigenvalues --- 0.42790 0.43616 0.45490 0.45831 0.45864 Eigenvalues --- 0.46709 0.47143 0.47221 0.47580 0.48039 Eigenvalues --- 0.48326 0.49751 0.50646 0.51791 0.52413 Eigenvalues --- 0.53640 0.54047 0.54819 0.56040 0.60410 Eigenvalues --- 0.65536 0.68013 1.30116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.48178079D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91681904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 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0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.687989D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947522 6.664971 2 9 0 -2.011436 10.803169 2.889712 3 9 0 2.350514 9.529323 -0.057324 4 8 0 1.107018 8.410685 4.442311 5 7 0 1.134143 11.170767 5.057477 6 7 0 2.182754 10.901515 5.860813 7 7 0 2.701619 12.555757 4.412625 8 7 0 -0.483077 7.355959 6.490682 9 7 0 3.712711 4.224912 12.039294 10 6 0 3.095465 11.756175 5.439185 11 6 0 1.462089 12.153091 4.199050 12 6 0 -0.086757 10.392975 5.137941 13 6 0 -0.044991 9.172825 4.182737 14 6 0 -1.330257 8.307992 4.366148 15 6 0 -1.303614 7.079412 3.446990 16 6 0 -1.463269 7.860872 5.798778 17 6 0 -2.194701 7.255967 8.035854 18 6 0 -0.876005 7.013152 7.769684 19 6 0 2.938090 4.698216 11.320444 20 6 0 0.107471 6.424426 8.696816 21 6 0 -0.143001 6.371955 10.074294 22 6 0 0.779597 5.803742 10.938386 23 6 0 1.975770 5.285709 10.427636 24 6 0 2.242414 5.340222 9.055300 25 6 0 1.310180 5.907525 8.199263 26 6 0 0.061121 9.664453 2.744140 27 6 0 1.175335 9.353111 1.965868 28 6 0 1.265908 9.842398 0.671857 29 6 0 0.286735 10.640926 0.103431 30 6 0 -0.829757 10.957569 0.870869 31 6 0 -0.920163 10.467493 2.162849 32 1 0 4.075914 11.808976 5.890766 33 1 0 0.774368 12.537236 3.458005 34 1 0 0.973657 7.975167 5.303820 35 1 0 -2.195500 8.928297 4.118798 36 1 0 -2.751214 7.051471 8.938413 37 1 0 -1.057103 6.792483 10.479353 38 1 0 0.584383 5.766254 12.004017 39 1 0 3.171408 4.937482 8.667833 40 1 0 1.505824 5.947235 7.134001 41 1 0 1.965626 8.736284 2.373684 42 1 0 0.400113 11.002526 -0.911415 43 1 0 -1.629013 11.578388 0.483639 44 1 0 -0.935040 11.038182 4.903723 45 1 0 -0.171288 10.052964 6.171619 46 1 0 -0.415699 6.478953 3.655577 47 1 0 -2.191493 6.465250 3.611226 48 1 0 -1.283157 7.386047 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828341 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660497 4.226026 4.800453 0.000000 5 N 5.455307 3.837838 5.507730 2.827935 0.000000 6 N 5.987662 5.140850 6.077450 3.061631 1.348120 7 N 7.641821 5.253924 5.409530 4.441312 2.188839 8 N 2.555507 5.214032 7.458494 2.799406 4.384317 9 N 9.343823 12.639389 13.278573 9.056736 10.180357 10 C 7.260445 5.786922 5.977075 4.017459 2.082112 11 C 6.584032 3.949940 5.078402 3.767075 1.345142 12 C 4.072487 2.987839 5.803186 2.416293 1.449838 13 C 4.022183 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978217 5.882757 2.440626 3.840141 15 C 3.723273 3.831180 5.624494 2.928156 5.027476 16 C 1.734116 4.173758 7.184886 2.957815 4.272175 17 C 1.716956 6.252919 9.556498 5.014805 5.939493 18 C 2.539532 6.282322 8.831965 4.117874 5.355607 19 C 8.188709 11.525863 12.374912 8.027700 9.185472 20 C 3.984514 7.575329 9.555448 4.800534 6.068492 21 C 4.696659 8.645515 10.901205 6.118676 7.058905 22 C 6.071681 9.877514 11.715518 7.007306 7.969676 23 C 6.755361 10.156794 11.317379 6.807666 8.011295 24 C 6.293536 9.271111 10.029963 5.656547 7.155843 25 C 4.977569 7.949327 9.075844 4.519046 6.132171 26 C 5.240840 2.369252 3.620467 2.355763 2.961737 27 C 6.417439 3.621003 2.346359 2.650586 3.586589 28 C 7.575758 4.072216 1.343909 4.036258 4.584277 29 C 7.801882 3.615422 2.349614 4.946991 5.053850 30 C 6.868986 2.344341 3.607707 4.795093 4.629259 31 C 5.549123 1.353472 4.062838 3.679113 3.618514 32 H 8.065811 6.861035 6.599515 4.739277 3.123412 33 H 6.731897 3.330262 4.887669 4.255342 2.134242 34 H 4.165477 4.768259 5.749174 0.974504 3.209096 35 H 2.834442 2.249372 6.202215 3.358453 4.122658 36 H 2.452819 7.156066 10.634409 6.078515 6.864856 37 H 4.417724 8.637072 11.407178 6.614217 7.305318 38 H 6.771090 10.732164 12.757580 8.027799 8.818470 39 H 7.120635 9.729072 9.893798 5.846357 7.485918 40 H 4.918539 7.346101 8.078367 3.670535 5.633416 41 H 6.582491 4.511688 2.585894 2.263281 3.717636 42 H 8.834340 4.505982 2.589182 5.989970 6.016209 43 H 7.291894 2.556638 4.508652 5.761188 5.359214 44 H 4.094755 2.295669 6.138689 3.359559 2.079119 45 H 3.531323 3.836648 6.740432 2.705855 2.048157 46 H 4.207395 4.672448 5.544576 2.582480 5.136190 47 H 3.481062 4.401198 6.593681 3.918621 5.940823 48 H 4.619239 3.528185 4.881581 3.307368 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480442 6.441934 0.000000 9 N 9.224502 11.339813 7.628577 0.000000 10 C 1.319566 1.359512 5.768320 10.033063 0.000000 11 C 2.201648 1.320678 5.661071 11.375005 2.088874 12 C 2.435536 3.602604 3.348200 10.005480 3.474997 13 C 3.281333 4.363593 2.969770 10.016369 4.256151 14 C 4.615369 5.856765 2.477444 10.048892 5.712126 15 C 5.708745 6.853080 3.164462 10.350815 6.722562 16 C 4.747930 6.427259 1.301709 8.885663 6.007058 17 C 6.097781 8.074002 2.308074 7.753215 7.414877 18 C 5.302751 7.402008 1.381215 6.860041 6.610603 19 C 8.298135 10.464934 6.488034 1.157928 9.188513 20 C 5.691576 7.916888 2.466481 5.385886 6.925880 21 C 6.609045 8.853574 3.731781 4.830894 7.807799 22 C 7.330613 9.584854 4.877067 3.508256 8.428280 23 C 7.241270 9.463657 5.082467 2.596092 8.246531 24 C 6.413757 8.592394 4.250736 3.508548 7.414069 25 C 5.582981 7.776486 2.869318 4.832098 6.709097 26 C 3.968035 4.256256 4.434171 11.372009 4.565722 27 C 4.310805 4.309653 5.216598 11.584931 4.639563 28 C 5.374719 4.839104 6.565064 12.913622 5.453186 29 C 6.067144 5.297867 7.223614 13.977387 6.132130 30 C 5.829056 5.250605 6.683868 13.809287 6.075743 31 C 4.846793 4.747594 5.348162 12.568910 5.340445 32 H 2.099629 2.152039 6.401067 9.770073 1.080738 33 H 3.229956 2.150800 6.133835 12.303134 3.150020 34 H 3.214913 4.976132 1.978418 8.181286 4.337789 35 H 5.108552 6.101358 3.321216 10.943630 6.142852 36 H 6.974131 8.972921 3.350902 7.706311 8.280247 37 H 6.979379 9.173250 4.068968 5.637106 8.202765 38 H 8.164843 10.402369 5.836394 3.487609 9.234810 39 H 6.665321 8.738743 4.893289 3.488196 7.544833 40 H 5.159858 7.246266 2.520732 5.647888 6.256448 41 H 4.110406 4.391736 4.985090 10.808737 4.448997 42 H 7.003647 6.004569 8.298706 14.987669 6.939959 43 H 6.625837 5.928452 7.431463 14.701727 6.849068 44 H 3.264251 3.971083 4.035031 10.905898 4.128826 45 H 2.521538 4.196622 2.733651 9.136807 3.756204 46 H 5.583375 6.871560 2.968417 9.613073 6.584724 47 H 6.623829 7.853602 3.464580 10.531432 7.699821 48 H 6.029632 6.830795 4.169459 11.308857 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339691 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827257 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956862 2.518793 1.506664 2.483359 17 C 7.216301 4.762577 4.810624 3.914174 4.677914 18 C 6.680950 4.355708 4.268602 3.669744 4.344298 19 C 10.414798 8.933271 8.936877 8.922529 9.254914 20 C 7.408272 5.334107 5.287140 4.936555 5.475476 21 C 8.397401 6.367052 6.524180 6.143350 6.765255 22 C 9.284324 7.446931 7.594041 7.342824 7.879601 23 C 9.285477 7.636691 7.628362 7.536952 7.918405 24 C 8.402812 6.804487 6.607793 6.599983 6.859463 25 C 7.418348 5.607352 5.350809 5.237073 5.548814 26 C 3.205120 2.506571 1.523981 2.531171 3.006482 27 C 3.592940 3.568787 2.536968 3.623756 3.675407 28 C 4.221241 4.698803 3.806976 4.768885 4.683791 29 C 4.521304 5.054430 4.348114 5.121328 5.137410 30 C 4.214097 4.367919 3.843129 4.414491 4.679855 31 C 3.558438 3.090517 2.553829 3.112258 3.643508 32 H 3.132476 4.460901 5.181555 6.618764 7.568365 33 H 1.081515 2.856847 3.537774 4.810475 5.840032 34 H 4.349038 2.645333 1.931024 2.509586 3.071833 35 H 4.876853 2.762377 2.165311 1.092980 2.159899 36 H 8.138797 5.719140 5.868581 4.950108 5.679089 37 H 8.632767 6.514276 6.807185 6.304178 7.042530 38 H 10.123220 8.306623 8.554137 8.274257 8.860679 39 H 8.657761 7.268988 6.956971 7.080242 7.202145 40 H 6.865020 5.126907 4.638902 4.612758 4.771668 41 H 3.906416 3.820736 2.739676 3.875073 3.819050 42 H 5.344945 6.099451 5.431050 6.173116 6.106489 43 H 4.867182 5.044431 4.688196 5.085137 5.397048 44 H 2.736022 1.091208 2.188964 2.810537 4.234357 45 H 3.312021 1.091441 2.178588 2.765477 4.189007 46 H 6.001440 4.198234 2.769886 2.164881 1.091995 47 H 6.785700 4.710392 3.502151 2.169638 1.092015 48 H 5.788084 4.239786 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024266 2.501930 3.721212 1.401048 22 C 5.973090 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939366 3.765108 2.454999 2.421155 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861020 6.236326 5.758793 10.319567 6.777483 27 C 4.886738 7.252578 6.585415 10.596389 7.417762 28 C 6.136788 8.537792 7.935464 11.943669 8.799119 29 C 6.574814 8.974341 8.560616 12.967917 9.573780 30 C 5.854499 8.179360 7.946963 12.750286 9.092482 31 C 4.506597 6.813995 6.585669 11.490528 7.752107 32 H 6.802833 8.040641 7.145052 9.018811 7.253677 33 H 5.688111 7.593673 7.199293 11.311493 8.078139 34 H 2.489308 4.244967 3.229119 7.127214 3.829817 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818113 2.734892 2.724664 4.588568 2.160818 38 H 6.861873 5.068419 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776287 4.027406 2.685774 4.597580 2.150696 41 H 4.924930 7.180517 6.337261 9.863884 6.984227 42 H 7.639952 10.041084 9.638727 13.993000 10.647194 43 H 6.488304 8.720050 8.631040 13.624667 9.850633 44 H 3.342969 5.069727 4.941466 9.816854 6.063095 45 H 2.571671 3.923360 3.505837 8.053072 4.429516 46 H 2.756885 4.791182 4.174102 8.553895 5.068607 47 H 2.695079 4.494727 4.395848 9.426934 5.581230 48 H 3.437677 5.711742 5.399169 10.229310 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038244 9.086636 9.048502 7.955359 6.740403 27 C 8.739101 9.657158 9.422631 8.215959 7.123586 28 C 10.121010 11.043046 10.790855 9.565839 8.493942 29 C 10.854810 11.875921 11.752463 10.585749 9.433718 30 C 10.305461 11.423959 11.461796 10.391233 9.153559 31 C 8.942504 10.082153 10.175658 9.154052 7.887081 32 H 8.053717 8.509230 8.218686 7.431067 6.914157 33 H 9.089969 10.064594 10.129351 9.234818 8.168213 34 H 5.155060 6.041612 5.872896 4.756709 3.573792 35 H 6.798204 8.069748 8.394604 7.545755 6.169689 36 H 2.924849 4.245391 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326810 9.130202 8.762004 7.500255 6.509137 42 H 11.934109 12.945622 12.796045 11.609959 10.478154 43 H 11.013439 12.183992 12.307532 11.286098 10.016407 44 H 7.009694 8.170465 8.489839 7.732952 6.498095 45 H 5.364839 6.456170 6.741680 6.029221 4.846726 46 H 6.425398 7.411069 7.280367 6.125298 4.893902 47 H 6.780580 7.934244 8.075942 7.110777 5.798522 48 H 7.825680 8.926525 8.915938 7.805370 6.523542 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533426 5.463466 6.245045 7.015374 7.070352 33 H 3.044866 3.539194 3.907222 3.884191 3.429553 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022201 4.969741 5.021728 4.065986 36 H 7.287380 8.326567 9.605337 10.008507 9.167053 37 H 8.326593 9.166244 10.530211 11.147922 10.474855 38 H 10.060571 10.676105 12.062226 12.863707 12.365134 39 H 8.191965 8.270335 9.572084 10.686421 10.632188 40 H 5.930915 6.198291 7.549117 8.540833 8.353754 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746501 3.990506 4.917597 4.969240 4.035033 45 H 3.457249 4.471189 5.688344 6.113787 5.417550 46 H 3.347459 3.694224 4.800328 5.516627 5.289995 47 H 4.007618 4.731012 5.656734 5.990201 5.435514 48 H 2.667857 3.178203 3.938755 4.281075 3.911006 31 32 33 34 35 31 C 0.000000 32 H 6.376342 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966548 4.925365 0.000000 35 H 2.796667 7.125224 4.720297 3.515151 0.000000 36 H 7.805781 8.861810 8.518111 5.285655 5.201921 37 H 9.093333 8.518697 9.255042 5.684089 6.805462 38 H 11.009719 9.277776 10.904890 7.065655 8.938845 39 H 9.467672 7.466436 9.520734 5.037284 8.088512 40 H 7.143564 6.520046 7.581298 2.783033 5.628320 41 H 3.371842 5.124902 4.128206 3.185749 4.516333 42 H 3.388286 7.773773 4.646206 6.937074 6.028488 43 H 2.134549 7.863611 3.942395 6.556770 4.534122 44 H 2.799696 5.165079 2.694316 3.631151 2.580015 45 H 4.099133 4.604475 3.798628 2.526107 3.094573 46 H 4.288493 7.319822 6.177223 2.624056 3.062932 47 H 4.442074 8.545882 6.759350 3.893956 2.514805 48 H 3.111713 7.776609 5.647126 3.725494 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304688 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753695 4.298188 4.959724 2.479196 0.000000 41 H 8.257290 8.866630 10.172130 7.449908 5.536319 42 H 11.070718 12.231007 13.937750 11.671625 9.565944 43 H 9.655854 11.097129 13.091949 11.581309 9.260907 44 H 5.955759 7.009173 8.973073 8.261355 6.070395 45 H 4.829091 5.474667 7.277622 6.600974 4.538270 46 H 5.804375 6.861022 8.438279 6.353439 4.009290 47 H 5.388493 6.968865 8.867526 7.527553 5.133072 48 H 6.710695 8.105459 9.918230 8.070884 5.680718 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484830 5.966551 4.506724 0.000000 45 H 4.552402 7.169208 6.066712 1.778070 0.000000 46 H 3.522712 6.479635 6.126790 4.755434 4.377643 47 H 4.895993 6.910686 6.020163 4.915376 4.848559 48 H 3.518290 5.183624 4.622040 4.442277 4.752128 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358969 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924803771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000037 0.000001 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000174 -0.000002957 -0.000001208 2 9 -0.000001022 -0.000001364 -0.000000312 3 9 0.000000988 0.000002922 0.000000900 4 8 0.000000484 0.000000760 0.000000310 5 7 -0.000002182 0.000000688 0.000001009 6 7 -0.000001992 0.000001229 0.000000894 7 7 -0.000002945 0.000002263 0.000001990 8 7 0.000000623 -0.000000927 -0.000000738 9 7 0.000001216 0.000001277 0.000000111 10 6 -0.000002600 0.000002309 0.000001497 11 6 -0.000002419 0.000001125 0.000001236 12 6 -0.000001378 -0.000000250 0.000000335 13 6 -0.000000127 0.000000101 0.000000118 14 6 0.000000671 -0.000001082 -0.000000539 15 6 0.000001795 -0.000000838 -0.000000799 16 6 0.000000316 -0.000001575 -0.000000677 17 6 -0.000000016 -0.000002631 -0.000001062 18 6 0.000000393 -0.000001452 -0.000000765 19 6 0.000001031 0.000000911 -0.000000134 20 6 0.000000612 -0.000000943 -0.000000532 21 6 0.000000216 -0.000001388 -0.000000493 22 6 0.000000500 -0.000000895 -0.000000578 23 6 0.000001062 0.000000114 -0.000000094 24 6 0.000001246 0.000000746 0.000000043 25 6 0.000001392 -0.000000004 -0.000000322 26 6 0.000000054 0.000000400 0.000000065 27 6 0.000000543 0.000001403 0.000000463 28 6 0.000000523 0.000001814 0.000000641 29 6 0.000000133 0.000001229 0.000000385 30 6 -0.000000379 0.000000087 0.000000210 31 6 -0.000000539 -0.000000227 0.000000025 32 1 -0.000002811 0.000002925 0.000001960 33 1 -0.000002604 0.000000889 0.000001006 34 1 0.000000463 0.000000622 0.000000022 35 1 0.000000083 -0.000001748 -0.000000780 36 1 0.000000054 -0.000003328 -0.000001358 37 1 -0.000000292 -0.000002217 -0.000000838 38 1 0.000000034 -0.000001232 -0.000000526 39 1 0.000001828 0.000001540 0.000000091 40 1 0.000001522 0.000000536 -0.000000233 41 1 0.000000818 0.000002053 0.000000606 42 1 0.000000124 0.000001498 0.000000605 43 1 -0.000000849 -0.000000453 0.000000040 44 1 -0.000001871 -0.000000924 0.000000166 45 1 -0.000001447 -0.000000561 0.000000185 46 1 0.000002277 -0.000000179 -0.000000737 47 1 0.000002321 -0.000001615 -0.000001319 48 1 0.000001976 -0.000000649 -0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000091 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 58 72 134 DE= 1.59D-11 DEPred=-2.69D-11 R=-5.92D-01 Trust test=-5.92D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00191 0.00245 0.00382 0.00528 0.00688 Eigenvalues --- 0.00771 0.00906 0.01128 0.01612 0.01650 Eigenvalues --- 0.01744 0.01863 0.01944 0.02016 0.02110 Eigenvalues --- 0.02137 0.02151 0.02155 0.02180 0.02201 Eigenvalues --- 0.02210 0.02211 0.02234 0.02236 0.02253 Eigenvalues --- 0.02267 0.02275 0.02301 0.02404 0.02463 Eigenvalues --- 0.02508 0.02977 0.03471 0.04484 0.04620 Eigenvalues --- 0.05091 0.05311 0.05383 0.05535 0.05599 Eigenvalues --- 0.05662 0.06051 0.06821 0.07127 0.07901 Eigenvalues --- 0.08406 0.08485 0.08982 0.09415 0.12611 Eigenvalues --- 0.14561 0.15289 0.15754 0.15881 0.15949 Eigenvalues --- 0.15960 0.15977 0.15990 0.16002 0.16007 Eigenvalues --- 0.16017 0.16039 0.16363 0.17544 0.18136 Eigenvalues --- 0.19043 0.19972 0.21638 0.21979 0.22172 Eigenvalues --- 0.22462 0.22868 0.23021 0.23584 0.23812 Eigenvalues --- 0.24270 0.24467 0.24640 0.24912 0.24968 Eigenvalues --- 0.25099 0.25163 0.25930 0.26313 0.28229 Eigenvalues --- 0.29264 0.29888 0.30471 0.30926 0.32118 Eigenvalues --- 0.33339 0.34051 0.34488 0.34556 0.34633 Eigenvalues --- 0.34686 0.34736 0.34980 0.35291 0.35420 Eigenvalues --- 0.35489 0.35506 0.35548 0.35596 0.35689 Eigenvalues --- 0.35886 0.35999 0.36146 0.36537 0.38016 Eigenvalues --- 0.38220 0.39622 0.40285 0.42322 0.42603 Eigenvalues --- 0.42799 0.43615 0.45477 0.45831 0.45870 Eigenvalues --- 0.46697 0.47166 0.47431 0.47578 0.48041 Eigenvalues --- 0.48312 0.49729 0.50636 0.51795 0.52709 Eigenvalues --- 0.53543 0.54036 0.54808 0.56031 0.60399 Eigenvalues --- 0.65458 0.68050 1.30137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.11172468D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91237818D-03 Quartic linear search produced a step of -0.67136. Iteration 1 RMS(Cart)= 0.00001364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.888164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947505 6.664965 2 9 0 -2.011432 10.803170 2.889716 3 9 0 2.350518 9.529326 -0.057320 4 8 0 1.107018 8.410678 4.442312 5 7 0 1.134145 11.170766 5.057475 6 7 0 2.182769 10.901507 5.860791 7 7 0 2.701606 12.555774 4.412621 8 7 0 -0.483078 7.355957 6.490682 9 7 0 3.712710 4.224923 12.039301 10 6 0 3.095471 11.756177 5.439163 11 6 0 1.462075 12.153105 4.199057 12 6 0 -0.086752 10.392970 5.137946 13 6 0 -0.044988 9.172823 4.182740 14 6 0 -1.330256 8.307992 4.366148 15 6 0 -1.303617 7.079415 3.446986 16 6 0 -1.463270 7.860867 5.798776 17 6 0 -2.194706 7.255949 8.035848 18 6 0 -0.876008 7.013143 7.769682 19 6 0 2.938089 4.698224 11.320450 20 6 0 0.107469 6.424421 8.696816 21 6 0 -0.142998 6.371968 10.074296 22 6 0 0.779601 5.803759 10.938389 23 6 0 1.975769 5.285713 10.427640 24 6 0 2.242407 5.340209 9.055301 25 6 0 1.310172 5.907507 8.199263 26 6 0 0.061124 9.664452 2.744143 27 6 0 1.175339 9.353111 1.965871 28 6 0 1.265912 9.842401 0.671860 29 6 0 0.286740 10.640930 0.103436 30 6 0 -0.829752 10.957573 0.870874 31 6 0 -0.920159 10.467494 2.162852 32 1 0 4.075926 11.808976 5.890731 33 1 0 0.774342 12.537258 3.458028 34 1 0 0.973658 7.975164 5.303822 35 1 0 -2.195498 8.928300 4.118800 36 1 0 -2.751221 7.051445 8.938404 37 1 0 -1.057095 6.792507 10.479354 38 1 0 0.584391 5.766284 12.004022 39 1 0 3.171396 4.937458 8.667836 40 1 0 1.505812 5.947204 7.133999 41 1 0 1.965629 8.736283 2.373687 42 1 0 0.400119 11.002532 -0.911409 43 1 0 -1.629007 11.578393 0.483645 44 1 0 -0.935037 11.038175 4.903733 45 1 0 -0.171276 10.052958 6.171624 46 1 0 -0.415696 6.478960 3.655563 47 1 0 -2.191491 6.465248 3.611229 48 1 0 -1.283172 7.386053 2.398815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828346 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660499 4.226027 4.800453 0.000000 5 N 5.455321 3.837833 5.507723 2.827940 0.000000 6 N 5.987686 5.140844 6.077422 3.061625 1.348120 7 N 7.641835 5.253912 5.409531 4.441330 2.188839 8 N 2.555507 5.214030 7.458494 2.799405 4.384320 9 N 9.343822 12.639385 13.278573 9.056734 10.180355 10 C 7.260466 5.786913 5.977052 4.017464 2.082112 11 C 6.584041 3.949930 5.078415 3.767094 1.345142 12 C 4.072498 2.987841 5.803185 2.416293 1.449838 13 C 4.022187 2.863013 4.882996 1.405475 2.479374 14 C 2.842632 2.978215 5.882757 2.440626 3.840141 15 C 3.723267 3.831175 5.624494 2.928156 5.027476 16 C 1.734116 4.173758 7.184887 2.957815 4.272180 17 C 1.716956 6.252922 9.556499 5.014807 5.939508 18 C 2.539531 6.282321 8.831965 4.117875 5.355615 19 C 8.188708 11.525858 12.374912 8.027698 9.185471 20 C 3.984514 7.575328 9.555449 4.800534 6.068497 21 C 4.696659 8.645506 10.901201 6.118670 7.058899 22 C 6.071681 9.877505 11.715513 7.007300 7.969669 23 C 6.755360 10.156790 11.317379 6.807664 8.011295 24 C 6.293535 9.271112 10.029968 5.656550 7.155855 25 C 4.977568 7.949331 9.075850 4.519051 6.132187 26 C 5.240844 2.369252 3.620467 2.355763 2.961732 27 C 6.417442 3.621003 2.346359 2.650586 3.586583 28 C 7.575760 4.072216 1.343909 4.036258 4.584270 29 C 7.801885 3.615422 2.349614 4.946991 5.053842 30 C 6.868988 2.344340 3.607707 4.795093 4.629251 31 C 5.549127 1.353472 4.062838 3.679113 3.618507 32 H 8.065837 6.861025 6.599481 4.739278 3.123412 33 H 6.731898 3.330252 4.887705 4.255367 2.134242 34 H 4.165480 4.768258 5.749174 0.974504 3.209099 35 H 2.834443 2.249370 6.202216 3.358453 4.122655 36 H 2.452820 7.156071 10.634411 6.078518 6.864874 37 H 4.417724 8.637058 11.407169 6.614208 7.305304 38 H 6.771091 10.732152 12.757573 8.027791 8.818457 39 H 7.120634 9.729077 9.893808 5.846364 7.485935 40 H 4.918537 7.346111 8.078378 3.670548 5.633444 41 H 6.582493 4.511688 2.585895 2.263281 3.717633 42 H 8.834342 4.505982 2.589182 5.989970 6.016201 43 H 7.291897 2.556638 4.508652 5.761188 5.359206 44 H 4.094760 2.295674 6.138693 3.359560 2.079119 45 H 3.531342 3.836653 6.740429 2.705853 2.048157 46 H 4.207397 4.672438 5.544562 2.582474 5.136186 47 H 3.481049 4.401200 6.593685 3.918617 5.940823 48 H 4.619230 3.528177 4.881590 3.307377 5.218807 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480449 6.441944 0.000000 9 N 9.224505 11.339826 7.628576 0.000000 10 C 1.319566 1.359512 5.768331 10.033075 0.000000 11 C 2.201648 1.320678 5.661077 11.375010 2.088874 12 C 2.435536 3.602604 3.348197 10.005470 3.474997 13 C 3.281327 4.363598 2.969768 10.016365 4.256149 14 C 4.615368 5.856767 2.477444 10.048893 5.712128 15 C 5.708741 6.853085 3.164466 10.350823 6.722562 16 C 4.747940 6.427268 1.301709 8.885663 6.007069 17 C 6.097807 8.074019 2.308075 7.753214 7.414903 18 C 5.302769 7.402022 1.381215 6.860040 6.610623 19 C 8.298139 10.464947 6.488034 1.157928 9.188526 20 C 5.691591 7.916903 2.466481 5.385886 6.925899 21 C 6.609050 8.853575 3.731779 4.830893 7.807807 22 C 7.330615 9.584856 4.877066 3.508256 8.428287 23 C 7.241278 9.463671 5.082467 2.596092 8.246547 24 C 6.413773 8.592422 4.250738 3.508548 7.414096 25 C 5.583002 7.776516 2.869321 4.832098 6.709127 26 C 3.968019 4.256255 4.434170 11.372006 4.565710 27 C 4.310782 4.309655 5.216598 11.584929 4.639547 28 C 5.374693 4.839102 6.565063 12.913620 5.453164 29 C 6.067121 5.297857 7.223613 13.977385 6.132106 30 C 5.829039 5.250591 6.683866 13.809283 6.075723 31 C 4.846780 4.747584 5.348160 12.568907 5.340430 32 H 2.099629 2.152039 6.401081 9.770092 1.080738 33 H 3.229956 2.150799 6.133839 12.303137 3.150019 34 H 3.214910 4.976146 1.978417 8.181283 4.337795 35 H 5.108551 6.101354 3.321216 10.943629 6.142849 36 H 6.974163 8.972941 3.350902 7.706309 8.280278 37 H 6.979378 9.173239 4.068964 5.637106 8.202764 38 H 8.164840 10.402362 5.836391 3.487609 9.234810 39 H 6.665340 8.738781 4.893292 3.488196 7.544867 40 H 5.159888 7.246310 2.520738 5.647888 6.256489 41 H 4.110382 4.391746 4.985090 10.808736 4.448983 42 H 7.003623 6.004558 8.298705 14.987667 6.939933 43 H 6.625821 5.928435 7.431461 14.701723 6.849048 44 H 3.264254 3.971079 4.035023 10.905884 4.128826 45 H 2.521543 4.196621 2.733648 9.136793 3.756207 46 H 5.583366 6.871563 2.968429 9.613090 6.584720 47 H 6.623826 7.853606 3.464576 10.531432 7.699820 48 H 6.029630 6.830804 4.169465 11.308871 6.893055 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435076 2.956864 2.518794 1.506664 2.483359 17 C 7.216311 4.762585 4.810627 3.914175 4.677911 18 C 6.680958 4.355708 4.268602 3.669744 4.344300 19 C 10.414802 8.933262 8.936873 8.922529 9.254922 20 C 7.408280 5.334104 5.287139 4.936555 5.475481 21 C 8.397394 6.367038 6.524173 6.143348 6.765260 22 C 9.284318 7.446917 7.594033 7.342822 7.879607 23 C 9.285483 7.636683 7.628359 7.536953 7.918413 24 C 8.402831 6.804488 6.607795 6.599986 6.859469 25 C 7.418370 5.607356 5.350814 5.237076 5.548819 26 C 3.205126 2.506571 1.523982 2.531171 3.006480 27 C 3.592952 3.568786 2.536968 3.623757 3.675407 28 C 4.221250 4.698802 3.806976 4.768885 4.683790 29 C 4.521305 5.054430 4.348115 5.121327 5.137407 30 C 4.214092 4.367920 3.843129 4.414490 4.679852 31 C 3.558434 3.090518 2.553829 3.112257 3.643504 32 H 3.132476 4.460902 5.181551 6.618765 7.568363 33 H 1.081515 2.856847 3.537787 4.810479 5.840042 34 H 4.349051 2.645330 1.931024 2.509587 3.071837 35 H 4.876848 2.762377 2.165311 1.092980 2.159899 36 H 8.138809 5.719150 5.868585 4.950109 5.679085 37 H 8.632749 6.514257 6.807174 6.304173 7.042534 38 H 10.123205 8.306604 8.554127 8.274254 8.860686 39 H 8.657790 7.268993 6.956977 7.080247 7.202152 40 H 6.865056 5.126921 4.638914 4.612765 4.771672 41 H 3.906433 3.820734 2.739676 3.875074 3.819051 42 H 5.344945 6.099451 5.431051 6.173116 6.106486 43 H 4.867173 5.044432 4.688196 5.085135 5.397043 44 H 2.736016 1.091208 2.188963 2.810533 4.234353 45 H 3.312019 1.091441 2.178588 2.765480 4.189010 46 H 6.001444 4.198230 2.769880 2.164881 1.091995 47 H 6.785706 4.710392 3.502150 2.169639 1.092015 48 H 5.788094 4.239789 2.812122 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939364 3.765108 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400448 26 C 3.861021 6.236329 5.758793 10.319564 6.777482 27 C 4.886738 7.252580 6.585416 10.596387 7.417762 28 C 6.136789 8.537794 7.935464 11.943668 8.799118 29 C 6.574815 8.974343 8.560616 12.967915 9.573780 30 C 5.854499 8.179362 7.946963 12.750283 9.092481 31 C 4.506597 6.813998 6.585668 11.490525 7.752105 32 H 6.802846 8.040672 7.145077 9.018831 7.253702 33 H 5.688114 7.593675 7.199296 11.311496 8.078143 34 H 2.489310 4.244970 3.229120 7.127212 3.829817 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734896 2.724664 4.588568 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776291 4.027403 2.685774 4.597580 2.150696 41 H 4.924931 7.180519 6.337261 9.863883 6.984227 42 H 7.639952 10.041086 9.638728 13.992998 10.647194 43 H 6.488304 8.720052 8.631040 13.624663 9.850632 44 H 3.342966 5.069728 4.941461 9.816840 6.063087 45 H 2.571677 3.923373 3.505840 8.053058 4.429511 46 H 2.756890 4.791188 4.174113 8.553912 5.068620 47 H 2.695073 4.494716 4.395841 9.426933 5.581225 48 H 3.437677 5.711739 5.399172 10.229323 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086629 9.048500 7.955363 6.740408 27 C 8.739095 9.657153 9.422630 8.215963 7.123591 28 C 10.121004 11.043040 10.790854 9.565843 8.493947 29 C 10.854803 11.875915 11.752461 10.585753 9.433723 30 C 10.305454 11.423952 11.461793 10.391236 9.153564 31 C 8.942497 10.082145 10.175655 9.154055 7.887085 32 H 8.053732 8.509245 8.218708 7.431100 6.914192 33 H 9.089957 10.064584 10.129354 9.234836 8.168233 34 H 5.155054 6.041606 5.872894 4.756712 3.573797 35 H 6.798200 8.069744 8.394603 7.545756 6.169692 36 H 2.924853 4.245393 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326805 9.130197 8.762003 7.500260 6.509143 42 H 11.934103 12.945616 12.796043 11.609963 10.478160 43 H 11.013431 12.183984 12.307528 11.286101 10.016411 44 H 7.009675 8.170445 8.489827 7.732948 6.498096 45 H 5.364824 6.456153 6.741669 6.029217 4.846728 46 H 6.425414 7.411086 7.280383 6.125312 4.893914 47 H 6.780579 7.934244 8.075940 7.110772 5.798515 48 H 7.825687 8.926534 8.915949 7.805382 6.523552 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533411 5.463443 6.245015 7.015344 7.070327 33 H 3.044885 3.539226 3.907253 3.884212 3.429561 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022202 4.969742 5.021729 4.065985 36 H 7.287384 8.326570 9.605339 10.008510 9.167056 37 H 8.326582 9.166234 10.530201 11.147911 10.474843 38 H 10.060561 10.676096 12.062217 12.863698 12.365123 39 H 8.191972 8.270343 9.572092 10.686429 10.632195 40 H 5.930927 6.198303 7.549129 8.540844 8.353765 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990509 4.917601 4.969245 4.035038 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347447 3.694211 4.800314 5.516612 5.289981 47 H 4.007620 4.731015 5.656738 5.990205 5.435518 48 H 2.667862 3.178212 3.938762 4.281076 3.911003 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971992 4.165201 0.000000 34 H 4.434404 4.966553 4.925382 0.000000 35 H 2.796666 7.125222 4.720291 3.515152 0.000000 36 H 7.805785 8.861848 8.518114 5.285657 5.201922 37 H 9.093320 8.518704 9.255017 5.684080 6.805455 38 H 11.009708 9.277784 10.904870 7.065647 8.938840 39 H 9.467678 7.466475 9.520763 5.037291 8.088516 40 H 7.143574 6.520090 7.581334 2.783048 5.628326 41 H 3.371842 5.124880 4.128241 3.185750 4.516334 42 H 3.388286 7.773740 4.646225 6.937074 6.028488 43 H 2.134549 7.863588 3.942393 6.556770 4.534121 44 H 2.799701 5.165080 2.694307 3.631147 2.580010 45 H 4.099136 4.604479 3.798624 2.526100 3.094578 46 H 4.288481 7.319817 6.177231 2.624060 3.062931 47 H 4.442078 8.545880 6.759359 3.893955 2.514810 48 H 3.111709 7.776610 5.647141 3.725507 2.483790 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866621 10.172122 7.449916 5.536332 42 H 11.070721 12.230996 13.937741 11.671634 9.565955 43 H 9.655857 11.097116 13.091938 11.581315 9.260917 44 H 5.955763 7.009147 8.973049 8.261357 6.070405 45 H 4.829107 5.474646 7.277601 6.600975 4.538282 46 H 5.804380 6.861037 8.438297 6.353451 4.009299 47 H 5.388480 6.968866 8.867528 7.527548 5.133062 48 H 6.710690 8.105462 9.918238 8.070899 5.680729 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966556 4.506729 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522701 6.479621 6.126777 4.755427 4.377643 47 H 4.895994 6.910690 6.020167 4.915374 4.848561 48 H 3.518304 5.183625 4.622033 4.442275 4.752134 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358967 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921885654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000007 -0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000025 -0.000002 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2729. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2932 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2949 2744. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000074 -0.000002892 -0.000001219 2 9 -0.000000984 -0.000001322 -0.000000274 3 9 0.000001049 0.000002893 0.000000893 4 8 0.000000436 0.000000925 0.000000280 5 7 -0.000002088 0.000000783 0.000000907 6 7 -0.000002082 0.000001483 0.000001163 7 7 -0.000002865 0.000002182 0.000001682 8 7 0.000000598 -0.000001074 -0.000000577 9 7 0.000001274 0.000001271 0.000000136 10 6 -0.000002637 0.000002196 0.000001692 11 6 -0.000002492 0.000001109 0.000001173 12 6 -0.000001358 -0.000000337 0.000000230 13 6 -0.000000109 0.000000093 -0.000000037 14 6 0.000000501 -0.000001137 -0.000000593 15 6 0.000001892 -0.000000873 -0.000000900 16 6 0.000000434 -0.000001474 -0.000000739 17 6 0.000000186 -0.000002580 -0.000001097 18 6 0.000000458 -0.000001490 -0.000000775 19 6 0.000001234 0.000000699 0.000000094 20 6 0.000000625 -0.000000924 -0.000000517 21 6 0.000000176 -0.000001447 -0.000000717 22 6 0.000000355 -0.000000887 -0.000000449 23 6 0.000000896 0.000000237 -0.000000200 24 6 0.000001395 0.000000725 -0.000000156 25 6 0.000001178 0.000000207 -0.000000274 26 6 -0.000000014 0.000000391 0.000000158 27 6 0.000000478 0.000001474 0.000000471 28 6 0.000000523 0.000001843 0.000000642 29 6 0.000000066 0.000001179 0.000000460 30 6 -0.000000443 0.000000093 0.000000158 31 6 -0.000000452 -0.000000269 0.000000062 32 1 -0.000002807 0.000002945 0.000001991 33 1 -0.000002604 0.000000831 0.000001060 34 1 0.000000490 0.000000507 0.000000058 35 1 0.000000099 -0.000001806 -0.000000735 36 1 0.000000049 -0.000003273 -0.000001350 37 1 -0.000000286 -0.000002269 -0.000000867 38 1 0.000000053 -0.000001290 -0.000000532 39 1 0.000001845 0.000001570 0.000000141 40 1 0.000001520 0.000000578 -0.000000193 41 1 0.000000864 0.000002023 0.000000592 42 1 0.000000126 0.000001510 0.000000585 43 1 -0.000000808 -0.000000456 0.000000036 44 1 -0.000001852 -0.000000885 0.000000161 45 1 -0.000001479 -0.000000623 0.000000197 46 1 0.000002233 -0.000000225 -0.000000680 47 1 0.000002264 -0.000001603 -0.000001349 48 1 0.000001987 -0.000000611 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000030 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 58 72 135 DE= -3.77D-11 DEPred=-2.89D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00198 0.00244 0.00382 0.00527 0.00732 Eigenvalues --- 0.00837 0.00913 0.01106 0.01615 0.01653 Eigenvalues --- 0.01751 0.01865 0.01944 0.02019 0.02111 Eigenvalues --- 0.02137 0.02151 0.02156 0.02182 0.02202 Eigenvalues --- 0.02210 0.02211 0.02234 0.02236 0.02252 Eigenvalues --- 0.02268 0.02276 0.02301 0.02396 0.02462 Eigenvalues --- 0.02508 0.02998 0.03477 0.04496 0.04645 Eigenvalues --- 0.05063 0.05290 0.05362 0.05536 0.05607 Eigenvalues --- 0.05661 0.06058 0.06823 0.07106 0.07968 Eigenvalues --- 0.08330 0.08458 0.09004 0.09411 0.12682 Eigenvalues --- 0.14652 0.15253 0.15737 0.15883 0.15949 Eigenvalues --- 0.15967 0.15976 0.15989 0.16002 0.16006 Eigenvalues --- 0.16019 0.16040 0.16379 0.17554 0.18142 Eigenvalues --- 0.19101 0.19991 0.21674 0.21979 0.22128 Eigenvalues --- 0.22431 0.22879 0.23004 0.23575 0.23814 Eigenvalues --- 0.24282 0.24442 0.24646 0.24915 0.24967 Eigenvalues --- 0.25089 0.25164 0.25915 0.26336 0.28244 Eigenvalues --- 0.29213 0.29904 0.30529 0.30942 0.32205 Eigenvalues --- 0.33387 0.34079 0.34488 0.34559 0.34637 Eigenvalues --- 0.34724 0.34748 0.35005 0.35282 0.35431 Eigenvalues --- 0.35487 0.35507 0.35547 0.35595 0.35712 Eigenvalues --- 0.35911 0.35998 0.36148 0.36685 0.37942 Eigenvalues --- 0.38230 0.39641 0.40289 0.42312 0.42593 Eigenvalues --- 0.42801 0.43614 0.45493 0.45833 0.45867 Eigenvalues --- 0.46709 0.47169 0.47339 0.47593 0.48040 Eigenvalues --- 0.48335 0.49783 0.50706 0.51823 0.53191 Eigenvalues --- 0.53981 0.54092 0.54832 0.56044 0.60409 Eigenvalues --- 0.65658 0.68085 1.30139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.27087755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97980524D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 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0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 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0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.506377D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947551 6.664980 2 9 0 -2.011436 10.803161 2.889711 3 9 0 2.350526 9.529333 -0.057316 4 8 0 1.107023 8.410686 4.442315 5 7 0 1.134133 11.170775 5.057473 6 7 0 2.182755 10.901526 5.860794 7 7 0 2.701592 12.555781 4.412611 8 7 0 -0.483078 7.355947 6.490681 9 7 0 3.712704 4.224893 12.039290 10 6 0 3.095456 11.756195 5.439161 11 6 0 1.462063 12.153107 4.199047 12 6 0 -0.086759 10.392972 5.137944 13 6 0 -0.044988 9.172824 4.182739 14 6 0 -1.330252 8.307986 4.366147 15 6 0 -1.303599 7.079402 3.446994 16 6 0 -1.463266 7.860872 5.798779 17 6 0 -2.194695 7.255991 8.035862 18 6 0 -0.876004 7.013154 7.769687 19 6 0 2.938084 4.698198 11.320441 20 6 0 0.107469 6.424421 8.696817 21 6 0 -0.142996 6.371965 10.074297 22 6 0 0.779601 5.803748 10.938387 23 6 0 1.975764 5.285695 10.427634 24 6 0 2.242399 5.340192 9.055295 25 6 0 1.310167 5.907498 8.199260 26 6 0 0.061125 9.664452 2.744142 27 6 0 1.175342 9.353114 1.965873 28 6 0 1.265916 9.842404 0.671862 29 6 0 0.286743 10.640929 0.103435 30 6 0 -0.829752 10.957568 0.870871 31 6 0 -0.920160 10.467489 2.162849 32 1 0 4.075910 11.809000 5.890732 33 1 0 0.774330 12.537252 3.458013 34 1 0 0.973659 7.975162 5.303820 35 1 0 -2.195496 8.928286 4.118791 36 1 0 -2.751207 7.051509 8.938426 37 1 0 -1.057089 6.792509 10.479358 38 1 0 0.584394 5.766272 12.004021 39 1 0 3.171385 4.937435 8.667826 40 1 0 1.505804 5.947197 7.133996 41 1 0 1.965634 8.736289 2.373690 42 1 0 0.400122 11.002531 -0.911410 43 1 0 -1.629009 11.578385 0.483640 44 1 0 -0.935049 11.038172 4.903731 45 1 0 -0.171282 10.052959 6.171622 46 1 0 -0.415684 6.478946 3.655590 47 1 0 -2.191478 6.465240 3.611226 48 1 0 -1.283135 7.386034 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828326 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660493 4.226026 4.800453 0.000000 5 N 5.455285 3.837830 5.507723 2.827940 0.000000 6 N 5.987651 5.140841 6.077424 3.061628 1.348120 7 N 7.641799 5.253906 5.409518 4.441323 2.188839 8 N 2.555507 5.214033 7.458497 2.799410 4.384332 9 N 9.343824 12.639390 13.278572 9.056736 10.180377 10 C 7.260431 5.786909 5.977048 4.017461 2.082112 11 C 6.584005 3.949925 5.078403 3.767087 1.345142 12 C 4.072463 2.987840 5.803185 2.416293 1.449838 13 C 4.022173 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882758 2.440626 3.840141 15 C 3.723288 3.831185 5.624498 2.928153 5.027476 16 C 1.734116 4.173755 7.184888 2.957816 4.272175 17 C 1.716956 6.252909 9.556498 5.014802 5.939481 18 C 2.539531 6.282318 8.831966 4.117875 5.355611 19 C 8.188709 11.525864 12.374912 8.027700 9.185492 20 C 3.984514 7.575329 9.555450 4.800536 6.068504 21 C 4.696659 8.645510 10.901202 6.118672 7.058906 22 C 6.071681 9.877511 11.715514 7.007302 7.969682 23 C 6.755361 10.156795 11.317380 6.807667 8.011313 24 C 6.293536 9.271115 10.029969 5.656554 7.155874 25 C 4.977568 7.949332 9.075852 4.519055 6.132202 26 C 5.240833 2.369252 3.620467 2.355763 2.961732 27 C 6.417435 3.621003 2.346359 2.650586 3.586584 28 C 7.575754 4.072216 1.343909 4.036258 4.584269 29 C 7.801877 3.615422 2.349614 4.946991 5.053840 30 C 6.868977 2.344340 3.607707 4.795093 4.629248 31 C 5.549113 1.353472 4.062838 3.679113 3.618505 32 H 8.065802 6.861022 6.599478 4.739276 3.123412 33 H 6.731863 3.330245 4.887689 4.255358 2.134242 34 H 4.165473 4.768259 5.749173 0.974504 3.209109 35 H 2.834440 2.249372 6.202213 3.358453 4.122658 36 H 2.452820 7.156054 10.634409 6.078512 6.864839 37 H 4.417723 8.637063 11.407171 6.614209 7.305307 38 H 6.771091 10.732159 12.757574 8.027793 8.818469 39 H 7.120635 9.729080 9.893808 5.846367 7.485959 40 H 4.918538 7.346110 8.078380 3.670552 5.633459 41 H 6.582490 4.511688 2.585894 2.263281 3.717635 42 H 8.834336 4.505982 2.589182 5.989970 6.016198 43 H 7.291884 2.556638 4.508652 5.761188 5.359202 44 H 4.094717 2.295673 6.138696 3.359559 2.079119 45 H 3.531303 3.836654 6.740428 2.705850 2.048157 46 H 4.207407 4.672454 5.544588 2.582478 5.136192 47 H 3.481088 4.401200 6.593684 3.918620 5.940823 48 H 4.619254 3.528194 4.881581 3.307360 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480464 6.441954 0.000000 9 N 9.224531 11.339853 7.628575 0.000000 10 C 1.319566 1.359512 5.768343 10.033105 0.000000 11 C 2.201648 1.320678 5.661086 11.375032 2.088874 12 C 2.435536 3.602604 3.348206 10.005483 3.474997 13 C 3.281329 4.363593 2.969774 10.016369 4.256147 14 C 4.615370 5.856764 2.477443 10.048889 5.712127 15 C 5.708741 6.853080 3.164452 10.350800 6.722559 16 C 4.747936 6.427261 1.301709 8.885662 6.007064 17 C 6.097780 8.073992 2.308075 7.753216 7.414876 18 C 5.302765 7.402018 1.381215 6.860041 6.610619 19 C 8.298165 10.464973 6.488033 1.157928 9.188555 20 C 5.691600 7.916911 2.466480 5.385886 6.925908 21 C 6.609058 8.853584 3.731780 4.830894 7.807815 22 C 7.330630 9.584871 4.877067 3.508256 8.428303 23 C 7.241300 9.463693 5.082465 2.596092 8.246571 24 C 6.413800 8.592445 4.250735 3.508549 7.414123 25 C 5.583024 7.776532 2.869317 4.832098 6.709147 26 C 3.968021 4.256248 4.434174 11.372009 4.565707 27 C 4.310786 4.309646 5.216601 11.584930 4.639544 28 C 5.374695 4.839090 6.565066 12.913621 5.453160 29 C 6.067121 5.297844 7.223616 13.977387 6.132101 30 C 5.829037 5.250581 6.683870 13.809287 6.075717 31 C 4.846779 4.747576 5.348164 12.568911 5.340426 32 H 2.099629 2.152039 6.401093 9.770126 1.080738 33 H 3.229956 2.150799 6.133846 12.303156 3.150019 34 H 3.214924 4.976151 1.978421 8.181286 4.337804 35 H 5.108555 6.101354 3.321217 10.943630 6.142851 36 H 6.974126 8.972905 3.350902 7.706313 8.280240 37 H 6.979380 9.173244 4.068968 5.637106 8.202767 38 H 8.164853 10.402378 5.836393 3.487610 9.234824 39 H 6.665373 8.738808 4.893288 3.488196 7.544901 40 H 5.159912 7.246326 2.520731 5.647889 6.256510 41 H 4.110388 4.391737 4.985093 10.808736 4.448982 42 H 7.003623 6.004544 8.298708 14.987668 6.939927 43 H 6.625819 5.928425 7.431465 14.701727 6.849042 44 H 3.264253 3.971083 4.035029 10.905896 4.128827 45 H 2.521541 4.196623 2.733659 9.136806 3.756206 46 H 5.583371 6.871566 2.968402 9.613052 6.584724 47 H 6.623829 7.853601 3.464570 10.531419 7.699820 48 H 6.029622 6.830790 4.169449 11.308840 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754986 2.547373 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435069 2.956857 2.518792 1.506664 2.483360 17 C 7.216285 4.762559 4.810618 3.914175 4.677921 18 C 6.680953 4.355703 4.268601 3.669743 4.344294 19 C 10.414824 8.933275 8.936877 8.922525 9.254900 20 C 7.408286 5.334107 5.287141 4.936553 5.475468 21 C 8.397402 6.367043 6.524175 6.143348 6.765250 22 C 9.284332 7.446926 7.594037 7.342821 7.879593 23 C 9.285501 7.636695 7.628363 7.536949 7.918393 24 C 8.402849 6.804499 6.607799 6.599981 6.859446 25 C 7.418383 5.607365 5.350816 5.237071 5.548798 26 C 3.205117 2.506571 1.523981 2.531171 3.006485 27 C 3.592942 3.568787 2.536968 3.623757 3.675410 28 C 4.221239 4.698802 3.806976 4.768885 4.683796 29 C 4.521293 5.054430 4.348114 5.121329 5.137416 30 C 4.214082 4.367919 3.843129 4.414492 4.679862 31 C 3.558425 3.090517 2.553829 3.112258 3.643513 32 H 3.132476 4.460901 5.181550 6.618765 7.568360 33 H 1.081515 2.856847 3.537780 4.810474 5.840037 34 H 4.349055 2.645336 1.931025 2.509583 3.071822 35 H 4.876848 2.762381 2.165312 1.092980 2.159899 36 H 8.138774 5.719119 5.868573 4.950109 5.679099 37 H 8.632754 6.514260 6.807177 6.304176 7.042529 38 H 10.123219 8.306612 8.554131 8.274254 8.860673 39 H 8.657811 7.269007 6.956980 7.080239 7.202124 40 H 6.865068 5.126929 4.638916 4.612757 4.771647 41 H 3.906425 3.820735 2.739676 3.875073 3.819050 42 H 5.344933 6.099450 5.431050 6.173117 6.106496 43 H 4.867163 5.044431 4.688196 5.085138 5.397055 44 H 2.736020 1.091208 2.188964 2.810533 4.234355 45 H 3.312021 1.091441 2.178588 2.765481 4.189007 46 H 6.001448 4.198233 2.769888 2.164881 1.091995 47 H 6.785700 4.710392 3.502151 2.169638 1.092015 48 H 5.788083 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315439 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939366 3.765107 2.454999 2.421154 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861019 6.236321 5.758792 10.319567 6.777484 27 C 4.886738 7.252575 6.585415 10.596389 7.417763 28 C 6.136789 8.537790 7.935464 11.943669 8.799120 29 C 6.574814 8.974337 8.560616 12.967917 9.573781 30 C 5.854497 8.179354 7.946962 12.750287 9.092482 31 C 4.506595 6.813988 6.585667 11.490529 7.752107 32 H 6.802841 8.040644 7.145073 9.018864 7.253712 33 H 5.688106 7.593650 7.199291 11.311515 8.078148 34 H 2.489307 4.244965 3.229119 7.127215 3.829819 35 H 2.120823 4.259110 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601522 2.936603 37 H 4.818112 2.734892 2.724664 4.588569 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185298 5.879617 4.636445 2.673580 3.405811 40 H 3.776286 4.027406 2.685773 4.597581 2.150696 41 H 4.924931 7.180516 6.337262 9.863883 6.984229 42 H 7.639952 10.041081 9.638727 13.993000 10.647195 43 H 6.488302 8.720043 8.631038 13.624667 9.850633 44 H 3.342956 5.069698 4.941453 9.816852 6.063088 45 H 2.571670 3.923343 3.505832 8.053071 4.429515 46 H 2.756883 4.791186 4.174094 8.553874 5.068593 47 H 2.695082 4.494742 4.395848 9.426921 5.581224 48 H 3.437678 5.711750 5.399166 10.229294 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086633 9.048503 7.955365 6.740409 27 C 8.739097 9.657155 9.422632 8.215965 7.123593 28 C 10.121006 11.043042 10.790856 9.565844 8.493949 29 C 10.854806 11.875917 11.752464 10.585755 9.433724 30 C 10.305457 11.423956 11.461797 10.391238 9.153565 31 C 8.942500 10.082149 10.175659 9.154058 7.887087 32 H 8.053740 8.509262 8.218735 7.431131 6.914215 33 H 9.089965 10.064596 10.129370 9.234851 8.168242 34 H 5.155057 6.041610 5.872897 4.756715 3.573800 35 H 6.798205 8.069748 8.394604 7.545754 6.169689 36 H 2.924850 4.245392 5.261187 5.279997 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326806 9.130198 8.762004 7.500261 6.509145 42 H 11.934105 12.945619 12.796046 11.609965 10.478161 43 H 11.013435 12.183988 12.307532 11.286103 10.016412 44 H 7.009678 8.170452 8.489837 7.732958 6.498101 45 H 5.364829 6.456162 6.741680 6.029229 4.846737 46 H 6.425387 7.411055 7.280347 6.125274 4.893879 47 H 6.780580 7.934241 8.075931 7.110759 5.798504 48 H 7.825674 8.926516 8.915923 7.805351 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533409 5.463441 6.245011 7.015339 7.070323 33 H 3.044873 3.539212 3.907237 3.884195 3.429546 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742980 4.022199 4.969739 5.021726 4.065984 36 H 7.287374 8.326564 9.605334 10.008503 9.167045 37 H 8.326585 9.166236 10.530204 11.147914 10.474847 38 H 10.060565 10.676098 12.062219 12.863701 12.365128 39 H 8.191974 8.270345 9.572093 10.686430 10.632197 40 H 5.930927 6.198305 7.549130 8.540844 8.353764 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969247 4.035040 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347466 3.694233 4.800340 5.516639 5.290006 47 H 4.007619 4.731013 5.656737 5.990205 5.435518 48 H 2.667858 3.178201 3.938756 4.281081 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376321 0.000000 33 H 2.971979 4.165201 0.000000 34 H 4.434404 4.966562 4.925383 0.000000 35 H 2.796665 7.125224 4.720289 3.515150 0.000000 36 H 7.805773 8.861810 8.518081 5.285652 5.201921 37 H 9.093324 8.518706 9.255023 5.684083 6.805463 38 H 11.009713 9.277799 10.904883 7.065650 8.938846 39 H 9.467680 7.466514 9.520779 5.037293 8.088512 40 H 7.143574 6.520115 7.581341 2.783050 5.628319 41 H 3.371842 5.124880 4.128229 3.185748 4.516331 42 H 3.388286 7.773734 4.646209 6.937073 6.028486 43 H 2.134549 7.863582 3.942380 6.556770 4.534121 44 H 2.799702 5.165081 2.694313 3.631152 2.580014 45 H 4.099136 4.604478 3.798627 2.526106 3.094584 46 H 4.288502 7.319820 6.177235 2.624043 3.062932 47 H 4.442077 8.545881 6.759351 3.893948 2.514803 48 H 3.111720 7.776595 5.647132 3.725481 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294412 4.960135 4.302289 0.000000 40 H 4.753694 4.298188 4.959725 2.479196 0.000000 41 H 8.257289 8.866622 10.172123 7.449918 5.536334 42 H 11.070714 12.230999 13.937744 11.671635 9.565955 43 H 9.655844 11.097120 13.091943 11.581317 9.260916 44 H 5.955725 7.009148 8.973056 8.261368 6.070409 45 H 4.829070 5.474649 7.277610 6.600988 4.538289 46 H 5.804381 6.861015 8.438267 6.353411 4.009262 47 H 5.388512 6.968873 8.867526 7.527529 5.133047 48 H 6.710705 8.105458 9.918223 8.070862 5.680696 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506730 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522718 6.479649 6.126802 4.755432 4.377639 47 H 4.895993 6.910690 6.020167 4.915373 4.848562 48 H 3.518284 5.183632 4.622051 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927628917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000034 0.000009 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2764. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2764. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000023 -0.000003075 -0.000001276 2 9 -0.000000981 -0.000001330 -0.000000244 3 9 0.000000973 0.000002896 0.000000906 4 8 0.000000433 0.000000743 0.000000287 5 7 -0.000001765 0.000000587 0.000000881 6 7 -0.000002131 0.000001343 0.000001017 7 7 -0.000002949 0.000002075 0.000001719 8 7 0.000000564 -0.000000679 -0.000000563 9 7 0.000001241 0.000001223 0.000000136 10 6 -0.000002620 0.000002279 0.000001715 11 6 -0.000002658 0.000001380 0.000001327 12 6 -0.000001463 -0.000000209 0.000000330 13 6 -0.000000095 0.000000049 0.000000029 14 6 0.000000642 -0.000001062 -0.000000608 15 6 0.000001833 -0.000000834 -0.000000766 16 6 0.000000479 -0.000001677 -0.000000698 17 6 0.000000044 -0.000002687 -0.000001111 18 6 0.000000458 -0.000001500 -0.000000853 19 6 0.000000925 0.000000989 -0.000000200 20 6 0.000000658 -0.000000924 -0.000000560 21 6 0.000000217 -0.000001478 -0.000000514 22 6 0.000000563 -0.000000954 -0.000000582 23 6 0.000001098 0.000000107 -0.000000153 24 6 0.000001299 0.000000741 0.000000220 25 6 0.000001310 0.000000129 -0.000000281 26 6 -0.000000067 0.000000398 0.000000136 27 6 0.000000553 0.000001439 0.000000427 28 6 0.000000559 0.000001807 0.000000635 29 6 0.000000105 0.000001203 0.000000402 30 6 -0.000000388 0.000000108 0.000000188 31 6 -0.000000520 -0.000000264 0.000000055 32 1 -0.000002794 0.000002935 0.000001973 33 1 -0.000002558 0.000000820 0.000001014 34 1 0.000000501 0.000000636 0.000000062 35 1 0.000000087 -0.000001697 -0.000000771 36 1 0.000000029 -0.000003330 -0.000001375 37 1 -0.000000302 -0.000002262 -0.000000856 38 1 0.000000030 -0.000001286 -0.000000562 39 1 0.000001811 0.000001590 0.000000115 40 1 0.000001531 0.000000570 -0.000000212 41 1 0.000000836 0.000002038 0.000000592 42 1 0.000000116 0.000001486 0.000000597 43 1 -0.000000827 -0.000000458 0.000000041 44 1 -0.000001861 -0.000000877 0.000000127 45 1 -0.000001443 -0.000000556 0.000000145 46 1 0.000002257 -0.000000177 -0.000000755 47 1 0.000002288 -0.000001635 -0.000001298 48 1 0.000001957 -0.000000621 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000078 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 58 72 136 DE= -2.82D-11 DEPred=-1.51D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00195 0.00279 0.00389 0.00549 0.00747 Eigenvalues --- 0.00806 0.00970 0.01097 0.01627 0.01656 Eigenvalues --- 0.01741 0.01860 0.01948 0.02018 0.02111 Eigenvalues --- 0.02139 0.02152 0.02156 0.02180 0.02201 Eigenvalues --- 0.02210 0.02212 0.02233 0.02235 0.02253 Eigenvalues --- 0.02267 0.02276 0.02302 0.02408 0.02463 Eigenvalues --- 0.02511 0.02980 0.03474 0.04491 0.04600 Eigenvalues --- 0.05125 0.05284 0.05325 0.05530 0.05601 Eigenvalues --- 0.05658 0.06084 0.06832 0.07135 0.08004 Eigenvalues --- 0.08263 0.08429 0.09015 0.09389 0.12626 Eigenvalues --- 0.14652 0.15258 0.15733 0.15882 0.15949 Eigenvalues --- 0.15959 0.15976 0.15990 0.16002 0.16006 Eigenvalues --- 0.16018 0.16038 0.16379 0.17551 0.18146 Eigenvalues --- 0.19212 0.20035 0.21734 0.21988 0.22084 Eigenvalues --- 0.22574 0.22877 0.23056 0.23572 0.23831 Eigenvalues --- 0.24272 0.24469 0.24643 0.24915 0.24971 Eigenvalues --- 0.25094 0.25177 0.25935 0.26352 0.28101 Eigenvalues --- 0.29220 0.29927 0.30521 0.30936 0.32215 Eigenvalues --- 0.33353 0.34042 0.34438 0.34559 0.34629 Eigenvalues --- 0.34659 0.34743 0.34986 0.35290 0.35423 Eigenvalues --- 0.35488 0.35505 0.35548 0.35595 0.35706 Eigenvalues --- 0.35920 0.35985 0.36135 0.36459 0.38119 Eigenvalues --- 0.38263 0.39662 0.40238 0.42314 0.42590 Eigenvalues --- 0.42805 0.43610 0.45475 0.45832 0.45867 Eigenvalues --- 0.46709 0.47162 0.47388 0.47595 0.48041 Eigenvalues --- 0.48318 0.49778 0.50617 0.51810 0.53107 Eigenvalues --- 0.53867 0.54078 0.54853 0.56030 0.60408 Eigenvalues --- 0.65629 0.68090 1.30129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.01181929D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94761199D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23712 0.00000 0.00000 -0.00002 -0.00002 1.23710 D6 -0.88268 -0.00000 0.00000 -0.00002 -0.00002 -0.88270 D7 -2.98087 0.00000 0.00000 -0.00001 -0.00001 -2.98089 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07921 0.00000 0.00000 -0.00000 -0.00000 -3.07922 D13 0.07110 -0.00000 0.00000 -0.00001 -0.00001 0.07109 D14 -1.57196 0.00000 0.00000 0.00001 0.00001 -1.57195 D15 2.57304 0.00000 0.00000 0.00001 0.00001 2.57305 D16 0.52041 0.00000 0.00000 0.00001 0.00001 0.52042 D17 1.49292 0.00000 0.00000 0.00001 0.00001 1.49294 D18 -0.64526 0.00000 0.00000 0.00001 0.00001 -0.64525 D19 -2.69790 0.00000 0.00000 0.00001 0.00001 -2.69788 D20 -0.00318 -0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 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-0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.762805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947490 6.664957 2 9 0 -2.011430 10.803178 2.889723 3 9 0 2.350509 9.529324 -0.057327 4 8 0 1.107017 8.410673 4.442306 5 7 0 1.134149 11.170756 5.057482 6 7 0 2.182774 10.901489 5.860794 7 7 0 2.701614 12.555762 4.412633 8 7 0 -0.483079 7.355955 6.490678 9 7 0 3.712715 4.224949 12.039308 10 6 0 3.095478 11.756157 5.439169 11 6 0 1.462080 12.153100 4.199070 12 6 0 -0.086749 10.392963 5.137949 13 6 0 -0.044989 9.172819 4.182738 14 6 0 -1.330258 8.307990 4.366144 15 6 0 -1.303621 7.079415 3.446979 16 6 0 -1.463273 7.860861 5.798771 17 6 0 -2.194709 7.255937 8.035841 18 6 0 -0.876009 7.013139 7.769677 19 6 0 2.938093 4.698246 11.320455 20 6 0 0.107469 6.424424 8.696813 21 6 0 -0.142999 6.371972 10.074293 22 6 0 0.779601 5.803770 10.938389 23 6 0 1.975772 5.285728 10.427642 24 6 0 2.242411 5.340222 9.055304 25 6 0 1.310176 5.907514 8.199263 26 6 0 0.061122 9.664454 2.744142 27 6 0 1.175334 9.353110 1.965867 28 6 0 1.265906 9.842402 0.671857 29 6 0 0.286737 10.640937 0.103437 30 6 0 -0.829752 10.957583 0.870879 31 6 0 -0.920159 10.467501 2.162856 32 1 0 4.075935 11.808949 5.890735 33 1 0 0.774347 12.537261 3.458045 34 1 0 0.973657 7.975157 5.303815 35 1 0 -2.195499 8.928300 4.118798 36 1 0 -2.751225 7.051429 8.938396 37 1 0 -1.057099 6.792508 10.479349 38 1 0 0.584390 5.766297 12.004022 39 1 0 3.171403 4.937474 8.667841 40 1 0 1.505817 5.947209 7.133999 41 1 0 1.965623 8.736277 2.373679 42 1 0 0.400114 11.002541 -0.911407 43 1 0 -1.629007 11.578407 0.483654 44 1 0 -0.935034 11.038171 4.903740 45 1 0 -0.171274 10.052945 6.171625 46 1 0 -0.415706 6.478954 3.655560 47 1 0 -2.191501 6.465255 3.611213 48 1 0 -1.283165 7.386056 2.398808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828350 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660503 4.226027 4.800453 0.000000 5 N 5.455327 3.837833 5.507730 2.827939 0.000000 6 N 5.987691 5.140843 6.077427 3.061622 1.348120 7 N 7.641840 5.253911 5.409542 4.441327 2.188839 8 N 2.555507 5.214028 7.458494 2.799404 4.384311 9 N 9.343821 12.639377 13.278576 9.056732 10.180331 10 C 7.260472 5.786912 5.977059 4.017460 2.082112 11 C 6.584047 3.949930 5.078426 3.767094 1.345142 12 C 4.072504 2.987841 5.803188 2.416293 1.449838 13 C 4.022190 2.863014 4.882997 1.405475 2.479374 14 C 2.842632 2.978217 5.882755 2.440626 3.840141 15 C 3.723264 3.831180 5.624489 2.928156 5.027476 16 C 1.734116 4.173760 7.184886 2.957817 4.272180 17 C 1.716956 6.252923 9.556499 5.014809 5.939506 18 C 2.539531 6.282319 8.831965 4.117875 5.355607 19 C 8.188707 11.525851 12.374914 8.027696 9.185448 20 C 3.984514 7.575323 9.555449 4.800533 6.068482 21 C 4.696658 8.645500 10.901201 6.118670 7.058883 22 C 6.071680 9.877498 11.715514 7.007299 7.969650 23 C 6.755360 10.156784 11.317381 6.807662 8.011274 24 C 6.293536 9.271108 10.029970 5.656549 7.155834 25 C 4.977569 7.949328 9.075852 4.519049 6.132169 26 C 5.240846 2.369253 3.620467 2.355763 2.961735 27 C 6.417442 3.621004 2.346359 2.650586 3.586588 28 C 7.575760 4.072216 1.343909 4.036258 4.584276 29 C 7.801885 3.615422 2.349614 4.946991 5.053847 30 C 6.868990 2.344340 3.607707 4.795093 4.629254 31 C 5.549129 1.353472 4.062838 3.679113 3.618509 32 H 8.065842 6.861024 6.599487 4.739273 3.123412 33 H 6.731905 3.330253 4.887720 4.255369 2.134242 34 H 4.165484 4.768259 5.749174 0.974504 3.209095 35 H 2.834444 2.249372 6.202212 3.358453 4.122656 36 H 2.452820 7.156072 10.634411 6.078520 6.864873 37 H 4.417723 8.637051 11.407168 6.614207 7.305290 38 H 6.771089 10.732143 12.757573 8.027790 8.818437 39 H 7.120635 9.729075 9.893812 5.846362 7.485914 40 H 4.918539 7.346110 8.078380 3.670546 5.633427 41 H 6.582493 4.511687 2.585895 2.263280 3.717638 42 H 8.834343 4.505982 2.589182 5.989970 6.016206 43 H 7.291899 2.556637 4.508652 5.761188 5.359208 44 H 4.094766 2.295674 6.138697 3.359560 2.079119 45 H 3.531348 3.836653 6.740431 2.705852 2.048157 46 H 4.207387 4.672447 5.544569 2.582478 5.136190 47 H 3.481047 4.401199 6.593676 3.918620 5.940824 48 H 4.619231 3.528185 4.881577 3.307369 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480439 6.441935 0.000000 9 N 9.224475 11.339795 7.628577 0.000000 10 C 1.319566 1.359512 5.768320 10.033041 0.000000 11 C 2.201648 1.320677 5.661070 11.374984 2.088874 12 C 2.435536 3.602603 3.348189 10.005453 3.474997 13 C 3.281326 4.363597 2.969765 10.016360 4.256147 14 C 4.615366 5.856767 2.477444 10.048893 5.712126 15 C 5.708739 6.853085 3.164470 10.350832 6.722560 16 C 4.747938 6.427267 1.301709 8.885663 6.007067 17 C 6.097805 8.074017 2.308075 7.753212 7.414902 18 C 5.302759 7.402013 1.381215 6.860040 6.610613 19 C 8.298110 10.464917 6.488034 1.157928 9.188494 20 C 5.691573 7.916886 2.466481 5.385885 6.925881 21 C 6.609033 8.853557 3.731779 4.830893 7.807788 22 C 7.330593 9.584832 4.877066 3.508255 8.428263 23 C 7.241251 9.463645 5.082467 2.596092 8.246518 24 C 6.413746 8.592397 4.250739 3.508548 7.414066 25 C 5.582978 7.776495 2.869322 4.832097 6.709102 26 C 3.968019 4.256257 4.434169 11.372003 4.565710 27 C 4.310785 4.309661 5.216596 11.584928 4.639549 28 C 5.374698 4.839110 6.565062 12.913621 5.453169 29 C 6.067124 5.297864 7.223612 13.977384 6.132110 30 C 5.829040 5.250595 6.683865 13.809279 6.075725 31 C 4.846780 4.747586 5.348159 12.568901 5.340431 32 H 2.099629 2.152039 6.401070 9.770054 1.080738 33 H 3.229956 2.150799 6.133834 12.303114 3.150020 34 H 3.214903 4.976141 1.978417 8.181281 4.337788 35 H 5.108551 6.101355 3.321215 10.943628 6.142849 36 H 6.974162 8.972940 3.350902 7.706306 8.280277 37 H 6.979365 9.173224 4.068963 5.637105 8.202750 38 H 8.164819 10.402339 5.836391 3.487608 9.234786 39 H 6.665311 8.738753 4.893294 3.488195 7.544835 40 H 5.159865 7.246291 2.520740 5.647888 6.256464 41 H 4.110385 4.391752 4.985088 10.808737 4.448986 42 H 7.003627 6.004566 8.298704 14.987665 6.939938 43 H 6.625823 5.928438 7.431460 14.701717 6.849050 44 H 3.264254 3.971080 4.035015 10.905865 4.128827 45 H 2.521544 4.196621 2.733637 9.136773 3.756207 46 H 5.583365 6.871568 2.968428 9.613097 6.584721 47 H 6.623825 7.853606 3.464588 10.531454 7.699819 48 H 6.029622 6.830799 4.169466 11.308875 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827265 3.914046 2.551046 1.534592 0.000000 16 C 5.435076 2.956864 2.518795 1.506664 2.483359 17 C 7.216310 4.762584 4.810628 3.914175 4.677911 18 C 6.680950 4.355702 4.268600 3.669743 4.344302 19 C 10.414778 8.933245 8.936868 8.922529 9.254931 20 C 7.408265 5.334092 5.287135 4.936555 5.475486 21 C 8.397378 6.367026 6.524168 6.143347 6.765265 22 C 9.284298 7.446903 7.594028 7.342821 7.879613 23 C 9.285461 7.636668 7.628354 7.536953 7.918421 24 C 8.402811 6.804473 6.607791 6.599988 6.859479 25 C 7.418353 5.607343 5.350810 5.237078 5.548828 26 C 3.205130 2.506572 1.523982 2.531170 3.006481 27 C 3.592960 3.568789 2.536969 3.623755 3.675404 28 C 4.221260 4.698805 3.806976 4.768883 4.683787 29 C 4.521313 5.054433 4.348115 5.121326 5.137407 30 C 4.214097 4.367921 3.843129 4.414491 4.679853 31 C 3.558437 3.090519 2.553829 3.112258 3.643506 32 H 3.132476 4.460901 5.181549 6.618763 7.568359 33 H 1.081515 2.856848 3.537790 4.810482 5.840047 34 H 4.349049 2.645328 1.931023 2.509588 3.071838 35 H 4.876850 2.762378 2.165311 1.092980 2.159899 36 H 8.138808 5.719150 5.868585 4.950109 5.679085 37 H 8.632734 6.514246 6.807169 6.304171 7.042536 38 H 10.123184 8.306589 8.554121 8.274253 8.860691 39 H 8.657768 7.268979 6.956973 7.080249 7.202163 40 H 6.865042 5.126910 4.638912 4.612768 4.771682 41 H 3.906441 3.820736 2.739675 3.875071 3.819046 42 H 5.344954 6.099453 5.431051 6.173115 6.106485 43 H 4.867177 5.044433 4.688196 5.085136 5.397045 44 H 2.736016 1.091208 2.188964 2.810534 4.234355 45 H 3.312019 1.091441 2.178587 2.765479 4.189008 46 H 6.001451 4.198233 2.769884 2.164881 1.091995 47 H 6.785706 4.710392 3.502151 2.169639 1.092015 48 H 5.788093 4.239787 2.812118 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608793 5.702117 0.000000 20 C 3.595724 2.535414 1.474245 4.227957 0.000000 21 C 4.715930 3.024268 2.501930 3.721211 1.401048 22 C 5.973088 4.402283 3.774169 2.455045 2.421081 23 C 6.315440 5.195705 4.263963 1.438163 2.789794 24 C 5.539921 4.939364 3.765108 2.454998 2.421154 25 C 4.155713 3.758880 2.487239 3.722134 1.400449 26 C 3.861021 6.236329 5.758792 10.319561 6.777480 27 C 4.886738 7.252580 6.585415 10.596387 7.417761 28 C 6.136788 8.537793 7.935463 11.943668 8.799118 29 C 6.574814 8.974343 8.560615 12.967913 9.573778 30 C 5.854499 8.179362 7.946961 12.750279 9.092478 31 C 4.506598 6.813998 6.585667 11.490520 7.752102 32 H 6.802844 8.040670 7.145066 9.018795 7.253682 33 H 5.688116 7.593675 7.199290 11.311475 8.078131 34 H 2.489312 4.244972 3.229121 7.127209 3.829816 35 H 2.120823 4.259111 4.328720 9.803622 5.703620 36 H 3.488731 1.079879 2.209933 6.601516 2.936601 37 H 4.818108 2.734896 2.724664 4.588568 2.160819 38 H 6.861870 5.068420 4.649415 2.673558 3.405615 39 H 6.185303 5.879614 4.636446 2.673580 3.405811 40 H 3.776293 4.027404 2.685775 4.597580 2.150697 41 H 4.924930 7.180518 6.337260 9.863883 6.984227 42 H 7.639952 10.041086 9.638726 13.992996 10.647192 43 H 6.488304 8.720051 8.631038 13.624657 9.850628 44 H 3.342965 5.069727 4.941453 9.816822 6.063075 45 H 2.571675 3.923371 3.505830 8.053038 4.429496 46 H 2.756885 4.791181 4.174109 8.553918 5.068621 47 H 2.695078 4.494722 4.395852 9.426954 5.581242 48 H 3.437678 5.711741 5.399173 10.229327 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038234 9.086626 9.048497 7.955361 6.740406 27 C 8.739094 9.657151 9.422629 8.215963 7.123591 28 C 10.121003 11.043039 10.790854 9.565844 8.493948 29 C 10.854801 11.875912 11.752460 10.585753 9.433723 30 C 10.305449 11.423947 11.461790 10.391234 9.153563 31 C 8.942492 10.082140 10.175651 9.154053 7.887084 32 H 8.053712 8.509219 8.218676 7.431066 6.914164 33 H 9.089942 10.064565 10.129335 9.234819 8.168219 34 H 5.155054 6.041606 5.872892 4.756710 3.573795 35 H 6.798197 8.069742 8.394602 7.545757 6.169693 36 H 2.924852 4.245392 5.261183 5.279990 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150513 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326804 9.130197 8.762004 7.500261 6.509143 42 H 11.934100 12.945613 12.796042 11.609963 10.478160 43 H 11.013425 12.183978 12.307524 11.286098 10.016409 44 H 7.009661 8.170429 8.489810 7.732934 6.498083 45 H 5.364809 6.456136 6.741650 6.029199 4.846711 46 H 6.425414 7.411088 7.280388 6.125319 4.893920 47 H 6.780594 7.934262 8.075961 7.110795 5.798536 48 H 7.825689 8.926537 8.915953 7.805387 6.523556 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533410 5.463444 6.245018 7.015347 7.070329 33 H 3.044892 3.539237 3.907267 3.884224 3.429569 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021727 4.065985 36 H 7.287385 8.326570 9.605339 10.008510 9.167057 37 H 8.326578 9.166232 10.530199 11.147907 10.474838 38 H 10.060557 10.676095 12.062216 12.863694 12.365117 39 H 8.191971 8.270344 9.572094 10.686431 10.632195 40 H 5.930927 6.198304 7.549130 8.540845 8.353766 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990512 4.917605 4.969248 4.035040 45 H 3.457249 4.471188 5.688345 6.113789 5.417552 46 H 3.347455 3.694218 4.800322 5.516621 5.289991 47 H 4.007617 4.731009 5.656730 5.990198 5.435513 48 H 2.667857 3.178200 3.938751 4.281071 3.911004 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971998 4.165201 0.000000 34 H 4.434404 4.966544 4.925382 0.000000 35 H 2.796666 7.125222 4.720294 3.515153 0.000000 36 H 7.805786 8.861848 8.518114 5.285660 5.201923 37 H 9.093315 8.518690 9.255003 5.684081 6.805451 38 H 11.009702 9.277758 10.904850 7.065646 8.938837 39 H 9.467677 7.466436 9.520746 5.037288 8.088518 40 H 7.143575 6.520062 7.581323 2.783045 5.628328 41 H 3.371842 5.124882 4.128252 3.185749 4.516331 42 H 3.388286 7.773744 4.646238 6.937074 6.028486 43 H 2.134549 7.863589 3.942399 6.556770 4.534121 44 H 2.799702 5.165081 2.694307 3.631145 2.580012 45 H 4.099136 4.604480 3.798624 2.526097 3.094578 46 H 4.288490 7.319816 6.177242 2.624062 3.062932 47 H 4.442074 8.545879 6.759362 3.893961 2.514807 48 H 3.111712 7.776599 5.647145 3.725501 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294404 4.960135 4.302288 0.000000 40 H 4.753688 4.298189 4.959725 2.479196 0.000000 41 H 8.257292 8.866620 10.172122 7.449918 5.536331 42 H 11.070721 12.230992 13.937737 11.671635 9.565957 43 H 9.655857 11.097109 13.091930 11.581314 9.260918 44 H 5.955763 7.009134 8.973032 8.261343 6.070395 45 H 4.829106 5.474634 7.277584 6.600957 4.538266 46 H 5.804372 6.861034 8.438298 6.353461 4.009307 47 H 5.388485 6.968877 8.867545 7.527572 5.133084 48 H 6.710692 8.105463 9.918241 8.070905 5.680734 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484833 5.966560 4.506731 0.000000 45 H 4.552399 7.169210 6.066716 1.778069 0.000000 46 H 3.522706 6.479629 6.126786 4.755430 4.377641 47 H 4.895989 6.910682 6.020162 4.915374 4.848561 48 H 3.518288 5.183620 4.622037 4.442277 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358967 0.0722496 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924539282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000045 -0.000013 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2758. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2262 859. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000155 -0.000002918 -0.000001227 2 9 -0.000000925 -0.000001340 -0.000000263 3 9 0.000001181 0.000002862 0.000000820 4 8 0.000000403 0.000000782 0.000000226 5 7 -0.000001924 0.000001046 0.000000869 6 7 -0.000002049 0.000001275 0.000000999 7 7 -0.000002758 0.000002252 0.000001563 8 7 0.000000582 -0.000001036 -0.000000515 9 7 0.000001287 0.000001282 0.000000149 10 6 -0.000002783 0.000002285 0.000001852 11 6 -0.000002512 0.000000999 0.000001223 12 6 -0.000001641 -0.000000455 0.000000327 13 6 -0.000000090 0.000000248 -0.000000189 14 6 0.000000423 -0.000001296 -0.000000671 15 6 0.000002035 -0.000000813 -0.000000855 16 6 0.000000493 -0.000001348 -0.000000869 17 6 0.000000240 -0.000002631 -0.000001174 18 6 0.000000451 -0.000001539 -0.000000522 19 6 0.000001393 0.000000574 0.000000223 20 6 0.000000682 -0.000001003 -0.000000610 21 6 0.000000219 -0.000001338 -0.000000830 22 6 0.000000299 -0.000000919 -0.000000413 23 6 0.000000805 0.000000299 -0.000000282 24 6 0.000001528 0.000000701 -0.000000134 25 6 0.000000831 0.000000267 -0.000000247 26 6 -0.000000038 0.000000464 0.000000289 27 6 0.000000449 0.000001544 0.000000436 28 6 0.000000365 0.000001839 0.000000833 29 6 0.000000084 0.000001184 0.000000459 30 6 -0.000000473 0.000000086 0.000000107 31 6 -0.000000399 -0.000000375 0.000000204 32 1 -0.000002815 0.000002968 0.000001980 33 1 -0.000002590 0.000000745 0.000001088 34 1 0.000000505 0.000000510 0.000000122 35 1 0.000000088 -0.000001758 -0.000000769 36 1 0.000000032 -0.000003274 -0.000001390 37 1 -0.000000273 -0.000002290 -0.000000879 38 1 0.000000065 -0.000001297 -0.000000554 39 1 0.000001831 0.000001584 0.000000148 40 1 0.000001531 0.000000604 -0.000000202 41 1 0.000000882 0.000002033 0.000000550 42 1 0.000000103 0.000001523 0.000000573 43 1 -0.000000787 -0.000000456 0.000000004 44 1 -0.000001815 -0.000000876 0.000000105 45 1 -0.000001439 -0.000000551 0.000000207 46 1 0.000002210 -0.000000207 -0.000000729 47 1 0.000002230 -0.000001639 -0.000001297 48 1 0.000001932 -0.000000600 -0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003274 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000372 RMS 0.000000064 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 38 58 72 137 DE= 2.41D-11 DEPred=-2.76D-11 R=-8.72D-01 Trust test=-8.72D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00195 0.00305 0.00389 0.00528 0.00739 Eigenvalues --- 0.00830 0.00924 0.01101 0.01624 0.01658 Eigenvalues --- 0.01756 0.01862 0.01946 0.02015 0.02110 Eigenvalues --- 0.02138 0.02152 0.02156 0.02182 0.02202 Eigenvalues --- 0.02210 0.02212 0.02234 0.02237 0.02252 Eigenvalues --- 0.02267 0.02276 0.02300 0.02405 0.02445 Eigenvalues --- 0.02503 0.03001 0.03489 0.04505 0.04686 Eigenvalues --- 0.05132 0.05283 0.05364 0.05545 0.05617 Eigenvalues --- 0.05659 0.06073 0.06820 0.07100 0.08001 Eigenvalues --- 0.08234 0.08420 0.08999 0.09407 0.12663 Eigenvalues --- 0.14671 0.15273 0.15737 0.15883 0.15948 Eigenvalues --- 0.15962 0.15976 0.15991 0.16002 0.16007 Eigenvalues --- 0.16018 0.16041 0.16384 0.17538 0.18146 Eigenvalues --- 0.19219 0.20050 0.21672 0.21986 0.22106 Eigenvalues --- 0.22518 0.22874 0.23010 0.23584 0.23834 Eigenvalues --- 0.24255 0.24447 0.24644 0.24915 0.24966 Eigenvalues --- 0.25081 0.25169 0.25920 0.26369 0.28184 Eigenvalues --- 0.29174 0.30012 0.30551 0.30932 0.32207 Eigenvalues --- 0.33377 0.34069 0.34464 0.34560 0.34642 Eigenvalues --- 0.34742 0.34754 0.34989 0.35294 0.35424 Eigenvalues --- 0.35487 0.35505 0.35546 0.35594 0.35708 Eigenvalues --- 0.35914 0.36007 0.36151 0.36557 0.38139 Eigenvalues --- 0.38259 0.39673 0.40276 0.42326 0.42592 Eigenvalues --- 0.42858 0.43616 0.45507 0.45833 0.45862 Eigenvalues --- 0.46704 0.47163 0.47340 0.47600 0.48042 Eigenvalues --- 0.48295 0.49813 0.50676 0.51805 0.53256 Eigenvalues --- 0.54020 0.54325 0.54813 0.56051 0.60400 Eigenvalues --- 0.65705 0.68112 1.30132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-4.81604322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95474909D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-9.980163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947522 6.664969 2 9 0 -2.011433 10.803169 2.889718 3 9 0 2.350517 9.529330 -0.057321 4 8 0 1.107020 8.410681 4.442312 5 7 0 1.134143 11.170768 5.057474 6 7 0 2.182767 10.901511 5.860791 7 7 0 2.701605 12.555772 4.412614 8 7 0 -0.483078 7.355952 6.490681 9 7 0 3.712709 4.224920 12.039300 10 6 0 3.095469 11.756179 5.439159 11 6 0 1.462073 12.153102 4.199052 12 6 0 -0.086753 10.392970 5.137946 13 6 0 -0.044988 9.172823 4.182739 14 6 0 -1.330254 8.307990 4.366147 15 6 0 -1.303609 7.079409 3.446990 16 6 0 -1.463268 7.860869 5.798777 17 6 0 -2.194703 7.255963 8.035852 18 6 0 -0.876008 7.013146 7.769683 19 6 0 2.938087 4.698220 11.320449 20 6 0 0.107467 6.424420 8.696816 21 6 0 -0.143001 6.371961 10.074295 22 6 0 0.779597 5.803751 10.938388 23 6 0 1.975766 5.285709 10.427639 24 6 0 2.242406 5.340210 9.055301 25 6 0 1.310172 5.907508 8.199264 26 6 0 0.061124 9.664454 2.744143 27 6 0 1.175338 9.353114 1.965870 28 6 0 1.265911 9.842403 0.671860 29 6 0 0.286738 10.640932 0.103437 30 6 0 -0.829754 10.957574 0.870875 31 6 0 -0.920160 10.467495 2.162853 32 1 0 4.075925 11.808979 5.890727 33 1 0 0.774340 12.537252 3.458021 34 1 0 0.973659 7.975162 5.303819 35 1 0 -2.195497 8.928294 4.118796 36 1 0 -2.751218 7.051467 8.938410 37 1 0 -1.057100 6.792497 10.479354 38 1 0 0.584386 5.766272 12.004021 39 1 0 3.171397 4.937462 8.667836 40 1 0 1.505813 5.947210 7.134000 41 1 0 1.965630 8.736285 2.373685 42 1 0 0.400116 11.002535 -0.911409 43 1 0 -1.629010 11.578394 0.483647 44 1 0 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6.252916 9.556499 5.014806 5.939499 18 C 2.539531 6.282319 8.831967 4.117876 5.355615 19 C 8.188708 11.525858 12.374915 8.027699 9.185475 20 C 3.984514 7.575327 9.555452 4.800536 6.068500 21 C 4.696658 8.645507 10.901205 6.118674 7.058905 22 C 6.071681 9.877506 11.715518 7.007304 7.969676 23 C 6.755360 10.156790 11.317383 6.807666 8.011300 24 C 6.293536 9.271111 10.029970 5.656551 7.155857 25 C 4.977568 7.949329 9.075852 4.519052 6.132188 26 C 5.240839 2.369252 3.620467 2.355763 2.961731 27 C 6.417438 3.621003 2.346359 2.650586 3.586583 28 C 7.575756 4.072216 1.343909 4.036258 4.584269 29 C 7.801880 3.615422 2.349614 4.946991 5.053841 30 C 6.868982 2.344340 3.607707 4.795093 4.629250 31 C 5.549120 1.353472 4.062838 3.679113 3.618506 32 H 8.065825 6.861022 6.599477 4.739275 3.123412 33 H 6.731885 3.330247 4.887694 4.255361 2.134242 34 H 4.165478 4.768258 5.749174 0.974504 3.209103 35 H 2.834441 2.249371 6.202213 3.358453 4.122658 36 H 2.452819 7.156063 10.634410 6.078517 6.864862 37 H 4.417723 8.637061 11.407174 6.614213 7.305312 38 H 6.771090 10.732154 12.757578 8.027795 8.818465 39 H 7.120635 9.729075 9.893809 5.846363 7.485935 40 H 4.918538 7.346107 8.078379 3.670546 5.633441 41 H 6.582492 4.511687 2.585894 2.263281 3.717633 42 H 8.834338 4.505982 2.589182 5.989970 6.016200 43 H 7.291890 2.556638 4.508652 5.761188 5.359204 44 H 4.094743 2.295673 6.138695 3.359560 2.079119 45 H 3.531329 3.836653 6.740428 2.705851 2.048157 46 H 4.207398 4.672449 5.544576 2.582476 5.136190 47 H 3.481064 4.401201 6.593682 3.918618 5.940823 48 H 4.619240 3.528188 4.881582 3.307367 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480455 6.441948 0.000000 9 N 9.224510 11.339831 7.628576 0.000000 10 C 1.319566 1.359512 5.768335 10.033081 0.000000 11 C 2.201648 1.320678 5.661080 11.375014 2.088874 12 C 2.435536 3.602604 3.348200 10.005471 3.474997 13 C 3.281327 4.363594 2.969771 10.016366 4.256147 14 C 4.615369 5.856765 2.477444 10.048891 5.712126 15 C 5.708740 6.853080 3.164460 10.350814 6.722559 16 C 4.747939 6.427264 1.301709 8.885663 6.007067 17 C 6.097799 8.074011 2.308075 7.753215 7.414895 18 C 5.302769 7.402022 1.381215 6.860040 6.610623 19 C 8.298145 10.464953 6.488033 1.157928 9.188533 20 C 5.691595 7.916907 2.466481 5.385886 6.925903 21 C 6.609058 8.853583 3.731780 4.830893 7.807815 22 C 7.330624 9.584865 4.877066 3.508256 8.428297 23 C 7.241284 9.463677 5.082466 2.596092 8.246554 24 C 6.413777 8.592424 4.250736 3.508548 7.414099 25 C 5.583005 7.776516 2.869319 4.832098 6.709129 26 C 3.968019 4.256249 4.434172 11.372007 4.565706 27 C 4.310783 4.309647 5.216600 11.584931 4.639543 28 C 5.374694 4.839093 6.565065 12.913622 5.453160 29 C 6.067120 5.297848 7.223615 13.977387 6.132102 30 C 5.829038 5.250585 6.683868 13.809284 6.075719 31 C 4.846779 4.747578 5.348162 12.568907 5.340427 32 H 2.099629 2.152039 6.401086 9.770100 1.080738 33 H 3.229956 2.150799 6.133841 12.303140 3.150019 34 H 3.214916 4.976146 1.978420 8.181285 4.337798 35 H 5.108554 6.101355 3.321216 10.943629 6.142850 36 H 6.974151 8.972930 3.350902 7.706311 8.280267 37 H 6.979388 9.173251 4.068966 5.637106 8.202775 38 H 8.164850 10.402374 5.836392 3.487609 9.234822 39 H 6.665342 8.738779 4.893290 3.488196 7.544867 40 H 5.159886 7.246305 2.520734 5.647888 6.256485 41 H 4.110384 4.391738 4.985092 10.808738 4.448980 42 H 7.003623 6.004549 8.298707 14.987668 6.939929 43 H 6.625820 5.928429 7.431463 14.701723 6.849044 44 H 3.264253 3.971082 4.035025 10.905883 4.128827 45 H 2.521542 4.196622 2.733651 9.136792 3.756206 46 H 5.583367 6.871563 2.968416 9.613074 6.584721 47 H 6.623827 7.853602 3.464575 10.531431 7.699819 48 H 6.029624 6.830794 4.169457 11.308857 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518794 1.506664 2.483359 17 C 7.216302 4.762575 4.810624 3.914174 4.677914 18 C 6.680957 4.355706 4.268602 3.669743 4.344297 19 C 10.414807 8.933263 8.936874 8.922527 9.254913 20 C 7.408282 5.334104 5.287140 4.936554 5.475475 21 C 8.397401 6.367042 6.524176 6.143348 6.765255 22 C 9.284325 7.446921 7.594036 7.342822 7.879601 23 C 9.285487 7.636685 7.628360 7.536951 7.918405 24 C 8.402832 6.804487 6.607795 6.599984 6.859461 25 C 7.418370 5.607355 5.350814 5.237074 5.548812 26 C 3.205119 2.506571 1.523981 2.531171 3.006483 27 C 3.592945 3.568787 2.536968 3.623756 3.675408 28 C 4.221242 4.698803 3.806976 4.768884 4.683792 29 C 4.521298 5.054430 4.348114 5.121327 5.137412 30 C 4.214086 4.367920 3.843129 4.414491 4.679857 31 C 3.558428 3.090517 2.553828 3.112257 3.643509 32 H 3.132475 4.460901 5.181550 6.618764 7.568359 33 H 1.081515 2.856847 3.537781 4.810475 5.840038 34 H 4.349051 2.645333 1.931024 2.509585 3.071829 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138797 5.719138 5.868581 4.950108 5.679089 37 H 8.632758 6.514262 6.807178 6.304175 7.042530 38 H 10.123215 8.306609 8.554130 8.274254 8.860679 39 H 8.657787 7.268991 6.956975 7.080243 7.202142 40 H 6.865051 5.126917 4.638912 4.612761 4.771664 41 H 3.906426 3.820735 2.739676 3.875073 3.819050 42 H 5.344938 6.099451 5.431050 6.173115 6.106491 43 H 4.867168 5.044431 4.688196 5.085136 5.397050 44 H 2.736019 1.091208 2.188964 2.810534 4.234356 45 H 3.312021 1.091441 2.178588 2.765481 4.189009 46 H 6.001445 4.198233 2.769885 2.164881 1.091995 47 H 6.785701 4.710392 3.502151 2.169638 1.092015 48 H 5.788087 4.239788 2.812118 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236326 5.758793 10.319565 6.777483 27 C 4.886738 7.252578 6.585417 10.596390 7.417764 28 C 6.136788 8.537792 7.935465 11.943670 8.799120 29 C 6.574814 8.974340 8.560616 12.967917 9.573781 30 C 5.854497 8.179358 7.946962 12.750284 9.092482 31 C 4.506596 6.813993 6.585668 11.490525 7.752106 32 H 6.802844 8.040664 7.145077 9.018839 7.253707 33 H 5.688110 7.593666 7.199294 11.311499 8.078144 34 H 2.489309 4.244969 3.229121 7.127213 3.829819 35 H 2.120823 4.259110 4.328721 9.803623 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818111 2.734894 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636445 2.673580 3.405811 40 H 3.776289 4.027405 2.685774 4.597580 2.150696 41 H 4.924931 7.180519 6.337263 9.863886 6.984230 42 H 7.639951 10.041083 9.638728 13.993000 10.647195 43 H 6.488302 8.720047 8.631039 13.624664 9.850632 44 H 3.342961 5.069716 4.941457 9.816840 6.063086 45 H 2.571674 3.923363 3.505837 8.053058 4.429511 46 H 2.756885 4.791183 4.174102 8.553896 5.068606 47 H 2.695078 4.494726 4.395844 9.426932 5.581226 48 H 3.437677 5.711742 5.399168 10.229310 6.520992 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086632 9.048501 7.955363 6.740408 27 C 8.739099 9.657156 9.422632 8.215964 7.123592 28 C 10.121007 11.043044 10.790857 9.565844 8.493948 29 C 10.854806 11.875917 11.752463 10.585754 9.433723 30 C 10.305456 11.423954 11.461795 10.391236 9.153563 31 C 8.942499 10.082147 10.175656 9.154055 7.887085 32 H 8.053741 8.509256 8.218716 7.431104 6.914194 33 H 9.089963 10.064590 10.129358 9.234836 8.168231 34 H 5.155058 6.041610 5.872896 4.756712 3.573798 35 H 6.798202 8.069746 8.394604 7.545755 6.169690 36 H 2.924851 4.245393 5.261187 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326809 9.130201 8.762006 7.500262 6.509145 42 H 11.934106 12.945619 12.796046 11.609964 10.478160 43 H 11.013433 12.183986 12.307530 11.286101 10.016410 44 H 7.009676 8.170447 8.489827 7.732947 6.498093 45 H 5.364827 6.456156 6.741669 6.029215 4.846725 46 H 6.425400 7.411071 7.280367 6.125297 4.893900 47 H 6.780580 7.934244 8.075940 7.110772 5.798515 48 H 7.825680 8.926526 8.915938 7.805369 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533408 5.463440 6.245011 7.015340 7.070324 33 H 3.044876 3.539216 3.907242 3.884201 3.429552 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065984 36 H 7.287380 8.326568 9.605337 10.008506 9.167051 37 H 8.326586 9.166239 10.530206 11.147915 10.474847 38 H 10.060564 10.676100 12.062221 12.863701 12.365126 39 H 8.191971 8.270343 9.572092 10.686429 10.632194 40 H 5.930925 6.198303 7.549128 8.540843 8.353763 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969247 4.035040 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347459 3.694224 4.800329 5.516628 5.289996 47 H 4.007619 4.731013 5.656736 5.990204 5.435517 48 H 2.667860 3.178204 3.938757 4.281078 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966555 4.925380 0.000000 35 H 2.796665 7.125224 4.720290 3.515151 0.000000 36 H 7.805779 8.861838 8.518102 5.285657 5.201921 37 H 9.093324 8.518716 9.255026 5.684086 6.805459 38 H 11.009711 9.277797 10.904878 7.065651 8.938842 39 H 9.467676 7.466475 9.520760 5.037289 8.088514 40 H 7.143572 6.520087 7.581328 2.783045 5.628323 41 H 3.371842 5.124878 4.128232 3.185749 4.516332 42 H 3.388286 7.773735 4.646215 6.937074 6.028486 43 H 2.134549 7.863584 3.942386 6.556769 4.534120 44 H 2.799702 5.165081 2.694310 3.631149 2.580014 45 H 4.099136 4.604478 3.798626 2.526101 3.094583 46 H 4.288494 7.319816 6.177233 2.624051 3.062932 47 H 4.442077 8.545879 6.759353 3.893952 2.514806 48 H 3.111716 7.776599 5.647135 3.725492 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294410 4.960135 4.302288 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866626 10.172127 7.449917 5.536332 42 H 11.070717 12.231000 13.937744 11.671634 9.565954 43 H 9.655850 11.097119 13.091940 11.581314 9.260915 44 H 5.955748 7.009150 8.973052 8.261354 6.070400 45 H 4.829094 5.474652 7.277605 6.600971 4.538275 46 H 5.804377 6.861024 8.438282 6.353436 4.009285 47 H 5.388492 6.968867 8.867527 7.527546 5.133062 48 H 6.710695 8.105459 9.918230 8.070884 5.680716 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966558 4.506730 0.000000 45 H 4.552397 7.169208 6.066715 1.778070 0.000000 46 H 3.522711 6.479637 6.126792 4.755431 4.377641 47 H 4.895992 6.910688 6.020167 4.915374 4.848562 48 H 3.518291 5.183627 4.622043 4.442279 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925897214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000028 0.000006 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2106 279. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000033 -0.000002996 -0.000001272 2 9 -0.000000986 -0.000001322 -0.000000253 3 9 0.000000974 0.000002891 0.000000916 4 8 0.000000461 0.000000781 0.000000318 5 7 -0.000001921 0.000000548 0.000000878 6 7 -0.000002059 0.000001434 0.000001141 7 7 -0.000002928 0.000002082 0.000001780 8 7 0.000000631 -0.000000797 -0.000000460 9 7 0.000001222 0.000001266 0.000000104 10 6 -0.000002588 0.000002230 0.000001647 11 6 -0.000002646 0.000001351 0.000001270 12 6 -0.000001324 -0.000000274 0.000000264 13 6 -0.000000153 0.000000021 0.000000107 14 6 0.000000616 -0.000001047 -0.000000590 15 6 0.000001780 -0.000000825 -0.000000847 16 6 0.000000420 -0.000001684 -0.000000631 17 6 0.000000129 -0.000002642 -0.000001079 18 6 0.000000478 -0.000001476 -0.000000973 19 6 0.000001256 0.000000734 0.000000110 20 6 0.000000616 -0.000000877 -0.000000514 21 6 0.000000148 -0.000001463 -0.000000628 22 6 0.000000354 -0.000000832 -0.000000467 23 6 0.000000952 0.000000210 -0.000000234 24 6 0.000001307 0.000000750 -0.000000149 25 6 0.000001325 0.000000149 -0.000000298 26 6 -0.000000081 0.000000327 0.000000113 27 6 0.000000632 0.000001407 0.000000403 28 6 0.000000547 0.000001871 0.000000573 29 6 0.000000081 0.000001184 0.000000424 30 6 -0.000000354 0.000000107 0.000000191 31 6 -0.000000599 -0.000000156 -0.000000048 32 1 -0.000002796 0.000002930 0.000001988 33 1 -0.000002606 0.000000885 0.000000999 34 1 0.000000516 0.000000595 0.000000043 35 1 0.000000113 -0.000001732 -0.000000767 36 1 0.000000051 -0.000003322 -0.000001356 37 1 -0.000000279 -0.000002264 -0.000000857 38 1 0.000000052 -0.000001294 -0.000000502 39 1 0.000001854 0.000001553 0.000000133 40 1 0.000001513 0.000000549 -0.000000180 41 1 0.000000841 0.000002015 0.000000611 42 1 0.000000122 0.000001485 0.000000615 43 1 -0.000000817 -0.000000463 0.000000065 44 1 -0.000001897 -0.000000889 0.000000121 45 1 -0.000001481 -0.000000575 0.000000184 46 1 0.000002287 -0.000000201 -0.000000702 47 1 0.000002297 -0.000001611 -0.000001330 48 1 0.000001974 -0.000000615 -0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000048 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 58 72 138 DE= 1.77D-11 DEPred=-9.98D-12 R=-1.78D+00 Trust test=-1.78D+00 RLast= 6.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00198 0.00310 0.00385 0.00553 0.00744 Eigenvalues --- 0.00784 0.00983 0.01098 0.01628 0.01655 Eigenvalues --- 0.01744 0.01859 0.01945 0.02013 0.02110 Eigenvalues --- 0.02140 0.02152 0.02156 0.02180 0.02201 Eigenvalues --- 0.02209 0.02212 0.02233 0.02235 0.02253 Eigenvalues --- 0.02267 0.02275 0.02301 0.02405 0.02444 Eigenvalues --- 0.02503 0.02976 0.03487 0.04501 0.04642 Eigenvalues --- 0.05124 0.05287 0.05331 0.05540 0.05607 Eigenvalues --- 0.05658 0.06078 0.06821 0.07097 0.08046 Eigenvalues --- 0.08249 0.08417 0.08996 0.09400 0.12618 Eigenvalues --- 0.14652 0.15246 0.15743 0.15885 0.15949 Eigenvalues --- 0.15965 0.15976 0.15990 0.16003 0.16006 Eigenvalues --- 0.16017 0.16041 0.16379 0.17536 0.18141 Eigenvalues --- 0.19204 0.20048 0.21714 0.21987 0.22110 Eigenvalues --- 0.22523 0.22883 0.23041 0.23579 0.23823 Eigenvalues --- 0.24262 0.24480 0.24642 0.24915 0.24961 Eigenvalues --- 0.25082 0.25166 0.25928 0.26343 0.28195 Eigenvalues --- 0.29183 0.29937 0.30526 0.30934 0.32173 Eigenvalues --- 0.33373 0.34059 0.34485 0.34559 0.34642 Eigenvalues --- 0.34734 0.34746 0.34994 0.35294 0.35436 Eigenvalues --- 0.35488 0.35506 0.35548 0.35594 0.35719 Eigenvalues --- 0.35913 0.36007 0.36152 0.36597 0.38138 Eigenvalues --- 0.38318 0.39680 0.40252 0.42278 0.42577 Eigenvalues --- 0.42854 0.43615 0.45494 0.45831 0.45857 Eigenvalues --- 0.46716 0.47171 0.47341 0.47597 0.48042 Eigenvalues --- 0.48299 0.49803 0.50670 0.51818 0.53135 Eigenvalues --- 0.53952 0.54091 0.54846 0.56044 0.60401 Eigenvalues --- 0.65645 0.68090 1.30154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-4.79159931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98471696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 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D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.268843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963066 7.947488 6.664955 2 9 0 -2.011426 10.803182 2.889727 3 9 0 2.350506 9.529323 -0.057329 4 8 0 1.107017 8.410668 4.442304 5 7 0 1.134150 11.170754 5.057482 6 7 0 2.182778 10.901484 5.860789 7 7 0 2.701609 12.555766 4.412634 8 7 0 -0.483080 7.355953 6.490677 9 7 0 3.712716 4.224956 12.039311 10 6 0 3.095479 11.756156 5.439164 11 6 0 1.462076 12.153102 4.199074 12 6 0 -0.086747 10.392958 5.137952 13 6 0 -0.044988 9.172817 4.182738 14 6 0 -1.330258 8.307988 4.366143 15 6 0 -1.303619 7.079413 3.446977 16 6 0 -1.463274 7.860858 5.798769 17 6 0 -2.194711 7.255936 8.035839 18 6 0 -0.876010 7.013137 7.769676 19 6 0 2.938094 4.698251 11.320457 20 6 0 0.107468 6.424424 8.696813 21 6 0 -0.143000 6.371976 10.074293 22 6 0 0.779601 5.803776 10.938389 23 6 0 1.975771 5.285731 10.427643 24 6 0 2.242410 5.340221 9.055304 25 6 0 1.310174 5.907511 8.199263 26 6 0 0.061123 9.664453 2.744143 27 6 0 1.175333 9.353108 1.965866 28 6 0 1.265905 9.842403 0.671857 29 6 0 0.286737 10.640941 0.103439 30 6 0 -0.829750 10.957588 0.870883 31 6 0 -0.920157 10.467504 2.162859 32 1 0 4.075938 11.808948 5.890726 33 1 0 0.774338 12.537266 3.458054 34 1 0 0.973658 7.975152 5.303813 35 1 0 -2.195498 8.928298 4.118796 36 1 0 -2.751226 7.051428 8.938395 37 1 0 -1.057098 6.792514 10.479348 38 1 0 0.584391 5.766306 12.004023 39 1 0 3.171401 4.937471 8.667841 40 1 0 1.505813 5.947204 7.133999 41 1 0 1.965621 8.736273 2.373676 42 1 0 0.400114 11.002546 -0.911405 43 1 0 -1.629004 11.578415 0.483659 44 1 0 -0.935033 11.038166 4.903747 45 1 0 -0.171269 10.052938 6.171627 46 1 0 -0.415708 6.478949 3.655563 47 1 0 -2.191502 6.465256 3.611206 48 1 0 -1.283157 7.386054 2.398806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828349 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660504 4.226027 4.800453 0.000000 5 N 5.455327 3.837828 5.507732 2.827941 0.000000 6 N 5.987695 5.140839 6.077424 3.061621 1.348120 7 N 7.641840 5.253903 5.409547 4.441333 2.188839 8 N 2.555507 5.214026 7.458494 2.799405 4.384311 9 N 9.343822 12.639373 13.278578 9.056731 10.180326 10 C 7.260475 5.786905 5.977056 4.017462 2.082112 11 C 6.584044 3.949923 5.078433 3.767099 1.345142 12 C 4.072502 2.987840 5.803190 2.416293 1.449838 13 C 4.022190 2.863014 4.882997 1.405475 2.479374 14 C 2.842633 2.978219 5.882753 2.440626 3.840141 15 C 3.723265 3.831184 5.624487 2.928154 5.027476 16 C 1.734116 4.173759 7.184886 2.957818 4.272180 17 C 1.716956 6.252921 9.556498 5.014809 5.939505 18 C 2.539531 6.282317 8.831965 4.117875 5.355606 19 C 8.188707 11.525847 12.374916 8.027695 9.185443 20 C 3.984514 7.575320 9.555450 4.800533 6.068480 21 C 4.696658 8.645495 10.901201 6.118669 7.058879 22 C 6.071680 9.877493 11.715514 7.007298 7.969644 23 C 6.755359 10.156780 11.317382 6.807661 8.011270 24 C 6.293535 9.271106 10.029972 5.656548 7.155832 25 C 4.977568 7.949326 9.075854 4.519050 6.132168 26 C 5.240845 2.369253 3.620467 2.355763 2.961734 27 C 6.417441 3.621004 2.346359 2.650586 3.586590 28 C 7.575759 4.072216 1.343909 4.036258 4.584276 29 C 7.801884 3.615422 2.349614 4.946991 5.053845 30 C 6.868989 2.344340 3.607707 4.795093 4.629251 31 C 5.549128 1.353472 4.062838 3.679113 3.618505 32 H 8.065847 6.861018 6.599482 4.739274 3.123412 33 H 6.731899 3.330244 4.887733 4.255377 2.134243 34 H 4.165486 4.768259 5.749174 0.974504 3.209098 35 H 2.834445 2.249374 6.202210 3.358453 4.122657 36 H 2.452820 7.156070 10.634410 6.078520 6.864872 37 H 4.417723 8.637045 11.407167 6.614206 7.305284 38 H 6.771090 10.732138 12.757573 8.027788 8.818430 39 H 7.120634 9.729073 9.893815 5.846362 7.485913 40 H 4.918538 7.346110 8.078384 3.670547 5.633429 41 H 6.582492 4.511688 2.585895 2.263280 3.717641 42 H 8.834341 4.505982 2.589181 5.989970 6.016204 43 H 7.291897 2.556637 4.508652 5.761188 5.359203 44 H 4.094760 2.295673 6.138701 3.359560 2.079118 45 H 3.531349 3.836654 6.740432 2.705850 2.048157 46 H 4.207384 4.672453 5.544573 2.582479 5.136193 47 H 3.481049 4.401200 6.593671 3.918620 5.940824 48 H 4.619234 3.528192 4.881569 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480441 6.441937 0.000000 9 N 9.224471 11.339794 7.628577 0.000000 10 C 1.319566 1.359512 5.768324 10.033040 0.000000 11 C 2.201648 1.320678 5.661070 11.374981 2.088874 12 C 2.435536 3.602603 3.348186 10.005445 3.474997 13 C 3.281324 4.363599 2.969765 10.016357 4.256147 14 C 4.615367 5.856768 2.477444 10.048893 5.712127 15 C 5.708738 6.853086 3.164470 10.350833 6.722559 16 C 4.747941 6.427268 1.301709 8.885663 6.007070 17 C 6.097809 8.074017 2.308075 7.753213 7.414905 18 C 5.302761 7.402014 1.381215 6.860040 6.610616 19 C 8.298107 10.464917 6.488034 1.157928 9.188494 20 C 5.691574 7.916888 2.466481 5.385886 6.925884 21 C 6.609032 8.853555 3.731778 4.830894 7.807789 22 C 7.330591 9.584830 4.877065 3.508256 8.428263 23 C 7.241249 9.463645 5.082467 2.596092 8.246519 24 C 6.413746 8.592400 4.250739 3.508548 7.414069 25 C 5.582980 7.776499 2.869322 4.832098 6.709107 26 C 3.968016 4.256256 4.434168 11.372001 4.565707 27 C 4.310782 4.309664 5.216597 11.584928 4.639548 28 C 5.374693 4.839111 6.565063 12.913621 5.453165 29 C 6.067118 5.297860 7.223612 13.977382 6.132103 30 C 5.829034 5.250588 6.683864 13.809277 6.075717 31 C 4.846775 4.747580 5.348158 12.568899 5.340424 32 H 2.099629 2.152039 6.401074 9.770055 1.080738 33 H 3.229957 2.150799 6.133833 12.303110 3.150020 34 H 3.214905 4.976147 1.978418 8.181280 4.337792 35 H 5.108553 6.101354 3.321215 10.943627 6.142849 36 H 6.974166 8.972940 3.350902 7.706307 8.280281 37 H 6.979364 9.173220 4.068963 5.637106 8.202750 38 H 8.164816 10.402334 5.836391 3.487609 9.234785 39 H 6.665311 8.738759 4.893294 3.488195 7.544839 40 H 5.159868 7.246298 2.520740 5.647888 6.256471 41 H 4.110383 4.391760 4.985089 10.808738 4.448988 42 H 7.003621 6.004561 8.298704 14.987665 6.939931 43 H 6.625816 5.928428 7.431459 14.701714 6.849040 44 H 3.264255 3.971079 4.035009 10.905855 4.128827 45 H 2.521545 4.196621 2.733633 9.136762 3.756208 46 H 5.583366 6.871574 2.968425 9.613095 6.584724 47 H 6.623827 7.853607 3.464593 10.531462 7.699820 48 H 6.029617 6.830796 4.169465 11.308873 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339702 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827266 3.914046 2.551046 1.534591 0.000000 16 C 5.435076 2.956862 2.518795 1.506664 2.483360 17 C 7.216307 4.762580 4.810627 3.914175 4.677912 18 C 6.680949 4.355697 4.268599 3.669743 4.344303 19 C 10.414775 8.933237 8.936865 8.922529 9.254932 20 C 7.408264 5.334086 5.287133 4.936555 5.475487 21 C 8.397373 6.367019 6.524165 6.143346 6.765266 22 C 9.284293 7.446894 7.594025 7.342820 7.879614 23 C 9.285458 7.636660 7.628351 7.536952 7.918422 24 C 8.402811 6.804467 6.607789 6.599987 6.859479 25 C 7.418355 5.607339 5.350809 5.237077 5.548828 26 C 3.205131 2.506572 1.523982 2.531170 3.006481 27 C 3.592965 3.568790 2.536969 3.623754 3.675403 28 C 4.221264 4.698806 3.806976 4.768882 4.683787 29 C 4.521313 5.054433 4.348115 5.121326 5.137407 30 C 4.214092 4.367921 3.843129 4.414491 4.679856 31 C 3.558432 3.090518 2.553830 3.112258 3.643509 32 H 3.132476 4.460902 5.181548 6.618764 7.568358 33 H 1.081515 2.856848 3.537793 4.810483 5.840050 34 H 4.349053 2.645328 1.931023 2.509589 3.071837 35 H 4.876848 2.762379 2.165311 1.092980 2.159899 36 H 8.138805 5.719147 5.868585 4.950109 5.679086 37 H 8.632727 6.514238 6.807166 6.304170 7.042537 38 H 10.123177 8.306580 8.554118 8.274252 8.860693 39 H 8.657771 7.268974 6.956972 7.080249 7.202163 40 H 6.865047 5.126908 4.638912 4.612768 4.771681 41 H 3.906450 3.820738 2.739675 3.875070 3.819043 42 H 5.344953 6.099454 5.431051 6.173114 6.106486 43 H 4.867169 5.044432 4.688196 5.085137 5.397049 44 H 2.736015 1.091208 2.188963 2.810532 4.234354 45 H 3.312019 1.091441 2.178587 2.765480 4.189008 46 H 6.001457 4.198233 2.769887 2.164881 1.091995 47 H 6.785706 4.710392 3.502150 2.169639 1.092015 48 H 5.788092 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737129 6.608793 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973087 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195705 4.263963 1.438164 2.789794 24 C 5.539921 4.939363 3.765107 2.454999 2.421154 25 C 4.155712 3.758879 2.487239 3.722135 1.400449 26 C 3.861021 6.236328 5.758791 10.319559 6.777479 27 C 4.886738 7.252579 6.585414 10.596387 7.417761 28 C 6.136788 8.537793 7.935463 11.943668 8.799118 29 C 6.574814 8.974342 8.560614 12.967912 9.573778 30 C 5.854499 8.179361 7.946960 12.750277 9.092477 31 C 4.506597 6.813997 6.585665 11.490517 7.752100 32 H 6.802847 8.040676 7.145072 9.018797 7.253688 33 H 5.688114 7.593669 7.199287 11.311471 8.078128 34 H 2.489314 4.244974 3.229122 7.127208 3.829816 35 H 2.120823 4.259111 4.328720 9.803622 5.703620 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818107 2.734896 2.724664 4.588569 2.160819 38 H 6.861869 5.068420 4.649415 2.673559 3.405615 39 H 6.185303 5.879614 4.636446 2.673580 3.405811 40 H 3.776293 4.027403 2.685774 4.597581 2.150697 41 H 4.924929 7.180518 6.337260 9.863884 6.984227 42 H 7.639951 10.041085 9.638726 13.992996 10.647192 43 H 6.488304 8.720050 8.631036 13.624655 9.850626 44 H 3.342960 5.069719 4.941445 9.816812 6.063066 45 H 2.571675 3.923369 3.505825 8.053028 4.429489 46 H 2.756883 4.791178 4.174106 8.553916 5.068618 47 H 2.695080 4.494727 4.395857 9.426962 5.581248 48 H 3.437678 5.711742 5.399173 10.229326 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038232 9.086623 9.048495 7.955360 6.740406 27 C 8.739093 9.657150 9.422629 8.215963 7.123592 28 C 10.121001 11.043038 10.790854 9.565845 8.493949 29 C 10.854798 11.875910 11.752459 10.585753 9.433723 30 C 10.305446 11.423944 11.461788 10.391233 9.153562 31 C 8.942489 10.082136 10.175648 9.154051 7.887083 32 H 8.053716 8.509221 8.218679 7.431071 6.914170 33 H 9.089935 10.064559 10.129332 9.234820 8.168220 34 H 5.155053 6.041605 5.872891 4.756709 3.573795 35 H 6.798197 8.069741 8.394602 7.545756 6.169692 36 H 2.924852 4.245392 5.261183 5.279990 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145324 1.083807 41 H 8.326804 9.130197 8.762004 7.500262 6.509144 42 H 11.934098 12.945611 12.796041 11.609964 10.478161 43 H 11.013422 12.183974 12.307521 11.286097 10.016409 44 H 7.009650 8.170417 8.489800 7.732926 6.498076 45 H 5.364800 6.456125 6.741640 6.029190 4.846704 46 H 6.425411 7.411086 7.280386 6.125316 4.893917 47 H 6.780601 7.934269 8.075968 7.110801 5.798541 48 H 7.825689 8.926537 8.915952 7.805384 6.523554 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533406 5.463441 6.245012 7.015338 7.070319 33 H 3.044897 3.539248 3.907277 3.884229 3.429568 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021725 4.065984 36 H 7.287384 8.326569 9.605338 10.008509 9.167055 37 H 8.326575 9.166230 10.530197 11.147904 10.474833 38 H 10.060554 10.676093 12.062214 12.863691 12.365113 39 H 8.191971 8.270345 9.572096 10.686432 10.632195 40 H 5.930928 6.198306 7.549133 8.540848 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990515 4.917608 4.969251 4.035043 45 H 3.457250 4.471189 5.688345 6.113789 5.417553 46 H 3.347461 3.694223 4.800328 5.516628 5.289998 47 H 4.007616 4.731006 5.656727 5.990196 5.435512 48 H 2.667855 3.178193 3.938746 4.281070 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376318 0.000000 33 H 2.971996 4.165201 0.000000 34 H 4.434405 4.966548 4.925387 0.000000 35 H 2.796666 7.125222 4.720292 3.515154 0.000000 36 H 7.805785 8.861854 8.518108 5.285661 5.201924 37 H 9.093310 8.518693 9.254994 5.684080 6.805450 38 H 11.009697 9.277760 10.904841 7.065645 8.938836 39 H 9.467676 7.466442 9.520749 5.037287 8.088518 40 H 7.143575 6.520070 7.581328 2.783045 5.628328 41 H 3.371842 5.124881 4.128265 3.185748 4.516329 42 H 3.388286 7.773734 4.646243 6.937074 6.028485 43 H 2.134549 7.863579 3.942394 6.556770 4.534121 44 H 2.799704 5.165081 2.694305 3.631144 2.580012 45 H 4.099137 4.604481 3.798623 2.526095 3.094582 46 H 4.288497 7.319818 6.177251 2.624060 3.062932 47 H 4.442074 8.545880 6.759362 3.893963 2.514804 48 H 3.111715 7.776593 5.647147 3.725495 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294404 4.960135 4.302289 0.000000 40 H 4.753687 4.298189 4.959725 2.479196 0.000000 41 H 8.257292 8.866619 10.172122 7.449920 5.536334 42 H 11.070719 12.230989 13.937734 11.671637 9.565959 43 H 9.655855 11.097104 13.091925 11.581314 9.260919 44 H 5.955755 7.009122 8.973019 8.261336 6.070391 45 H 4.829104 5.474625 7.277573 6.600949 4.538261 46 H 5.804368 6.861031 8.438296 6.353459 4.009304 47 H 5.388490 6.968884 8.867553 7.527577 5.133088 48 H 6.710694 8.105464 9.918241 8.070901 5.680730 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484837 5.966563 4.506732 0.000000 45 H 4.552399 7.169210 6.066716 1.778069 0.000000 46 H 3.522708 6.479637 6.126794 4.755431 4.377640 47 H 4.895985 6.910679 6.020162 4.915372 4.848563 48 H 3.518278 5.183620 4.622043 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358967 0.0722496 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925620716 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000030 -0.000007 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2729. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2729. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000263 -0.000002913 -0.000001207 2 9 -0.000000927 -0.000001347 -0.000000260 3 9 0.000001180 0.000002896 0.000000842 4 8 0.000000385 0.000000861 0.000000188 5 7 -0.000001838 0.000000942 0.000000830 6 7 -0.000002189 0.000001378 0.000001055 7 7 -0.000002721 0.000002146 0.000001467 8 7 0.000000551 -0.000001043 -0.000000686 9 7 0.000001309 0.000001239 0.000000172 10 6 -0.000002789 0.000002358 0.000001870 11 6 -0.000002523 0.000001041 0.000001300 12 6 -0.000001598 -0.000000370 0.000000313 13 6 -0.000000039 0.000000153 -0.000000237 14 6 0.000000392 -0.000001290 -0.000000652 15 6 0.000002016 -0.000000834 -0.000000831 16 6 0.000000426 -0.000001324 -0.000000966 17 6 0.000000149 -0.000002591 -0.000001208 18 6 0.000000389 -0.000001577 -0.000000409 19 6 0.000001032 0.000000821 -0.000000105 20 6 0.000000722 -0.000001004 -0.000000591 21 6 0.000000293 -0.000001397 -0.000000708 22 6 0.000000564 -0.000001056 -0.000000529 23 6 0.000000885 0.000000230 -0.000000240 24 6 0.000001524 0.000000660 0.000000252 25 6 0.000000932 0.000000238 -0.000000211 26 6 -0.000000030 0.000000515 0.000000274 27 6 0.000000370 0.000001607 0.000000503 28 6 0.000000440 0.000001776 0.000000827 29 6 0.000000092 0.000001191 0.000000440 30 6 -0.000000554 0.000000077 0.000000120 31 6 -0.000000319 -0.000000471 0.000000274 32 1 -0.000002823 0.000002968 0.000001985 33 1 -0.000002563 0.000000687 0.000001071 34 1 0.000000479 0.000000529 0.000000151 35 1 0.000000125 -0.000001751 -0.000000755 36 1 0.000000024 -0.000003249 -0.000001377 37 1 -0.000000300 -0.000002284 -0.000000883 38 1 0.000000051 -0.000001306 -0.000000616 39 1 0.000001776 0.000001621 0.000000153 40 1 0.000001538 0.000000623 -0.000000238 41 1 0.000000887 0.000002065 0.000000543 42 1 0.000000107 0.000001530 0.000000545 43 1 -0.000000801 -0.000000463 -0.000000017 44 1 -0.000001822 -0.000000865 0.000000097 45 1 -0.000001437 -0.000000552 0.000000189 46 1 0.000002215 -0.000000207 -0.000000751 47 1 0.000002241 -0.000001658 -0.000001281 48 1 0.000001915 -0.000000602 -0.000000702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003249 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000103 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 58 72 139 DE= 2.32D-11 DEPred=-1.27D-11 R=-1.83D+00 Trust test=-1.83D+00 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00195 0.00324 0.00394 0.00519 0.00730 Eigenvalues --- 0.00885 0.00906 0.01109 0.01631 0.01663 Eigenvalues --- 0.01762 0.01866 0.01958 0.02032 0.02110 Eigenvalues --- 0.02137 0.02152 0.02158 0.02183 0.02203 Eigenvalues --- 0.02210 0.02213 0.02234 0.02241 0.02251 Eigenvalues --- 0.02268 0.02277 0.02304 0.02401 0.02447 Eigenvalues --- 0.02503 0.03048 0.03537 0.04508 0.04708 Eigenvalues --- 0.05100 0.05281 0.05405 0.05549 0.05635 Eigenvalues --- 0.05661 0.06076 0.06823 0.07112 0.07992 Eigenvalues --- 0.08199 0.08421 0.09002 0.09401 0.12707 Eigenvalues --- 0.14719 0.15282 0.15727 0.15883 0.15947 Eigenvalues --- 0.15961 0.15976 0.15992 0.16003 0.16007 Eigenvalues --- 0.16017 0.16043 0.16405 0.17608 0.18157 Eigenvalues --- 0.19248 0.20014 0.21684 0.21988 0.22089 Eigenvalues --- 0.22505 0.22871 0.22999 0.23583 0.23850 Eigenvalues --- 0.24258 0.24451 0.24647 0.24913 0.24974 Eigenvalues --- 0.25089 0.25176 0.25920 0.26397 0.28114 Eigenvalues --- 0.29153 0.30057 0.30561 0.30940 0.32247 Eigenvalues --- 0.33370 0.34056 0.34429 0.34561 0.34642 Eigenvalues --- 0.34693 0.34751 0.34992 0.35298 0.35421 Eigenvalues --- 0.35488 0.35505 0.35546 0.35594 0.35717 Eigenvalues --- 0.35941 0.36001 0.36141 0.36464 0.38175 Eigenvalues --- 0.38262 0.39681 0.40198 0.42367 0.42594 Eigenvalues --- 0.42861 0.43620 0.45519 0.45834 0.45886 Eigenvalues --- 0.46709 0.47155 0.47348 0.47605 0.48040 Eigenvalues --- 0.48315 0.49833 0.50721 0.51814 0.53271 Eigenvalues --- 0.54016 0.54514 0.54988 0.56057 0.60408 Eigenvalues --- 0.65826 0.68130 1.30155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.85394795D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94662114D-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 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 0.00000 0.00000 -0.00000 -0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23710 0.00000 0.00000 0.00002 0.00002 1.23712 D6 -0.88270 -0.00000 0.00000 0.00002 0.00002 -0.88268 D7 -2.98089 -0.00000 0.00000 0.00001 0.00001 -2.98087 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 0.00000 0.00000 -0.00001 -0.00001 3.08472 D10 -0.00745 0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 0.00001 0.00001 -3.07921 D13 0.07110 -0.00000 0.00000 0.00001 0.00001 0.07110 D14 -1.57195 -0.00000 0.00000 -0.00001 -0.00001 -1.57196 D15 2.57305 -0.00000 0.00000 -0.00001 -0.00001 2.57304 D16 0.52042 -0.00000 0.00000 -0.00001 -0.00001 0.52040 D17 1.49294 -0.00000 0.00000 -0.00002 -0.00002 1.49292 D18 -0.64524 -0.00000 0.00000 -0.00002 -0.00002 -0.64527 D19 -2.69788 -0.00000 0.00000 -0.00003 -0.00003 -2.69790 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12764 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 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0.00000 0.00000 -3.11093 D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10940 0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.740931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947534 6.664976 2 9 0 -2.011439 10.803161 2.889708 3 9 0 2.350526 9.529334 -0.057313 4 8 0 1.107019 8.410691 4.442317 5 7 0 1.134137 11.170774 5.057475 6 7 0 2.182753 10.901522 5.860803 7 7 0 2.701611 12.555762 4.412610 8 7 0 -0.483078 7.355955 6.490683 9 7 0 3.712710 4.224905 12.039290 10 6 0 3.095463 11.756180 5.439168 11 6 0 1.462079 12.153097 4.199043 12 6 0 -0.086760 10.392979 5.137942 13 6 0 -0.044991 9.172828 4.182740 14 6 0 -1.330255 8.307992 4.366150 15 6 0 -1.303607 7.079409 3.446995 16 6 0 -1.463268 7.860874 5.798780 17 6 0 -2.194700 7.255975 8.035858 18 6 0 -0.876006 7.013151 7.769686 19 6 0 2.938089 4.698208 11.320442 20 6 0 0.107469 6.424421 8.696817 21 6 0 -0.142999 6.371957 10.074296 22 6 0 0.779599 5.803742 10.938386 23 6 0 1.975768 5.285701 10.427634 24 6 0 2.242407 5.340207 9.055297 25 6 0 1.310173 5.907510 8.199261 26 6 0 0.061122 9.664454 2.744143 27 6 0 1.175341 9.353117 1.965874 28 6 0 1.265915 9.842404 0.671863 29 6 0 0.286740 10.640926 0.103434 30 6 0 -0.829756 10.957564 0.870868 31 6 0 -0.920163 10.467489 2.162847 32 1 0 4.075915 11.808981 5.890743 33 1 0 0.774354 12.537241 3.458003 34 1 0 0.973655 7.975169 5.303824 35 1 0 -2.195499 8.928294 4.118797 36 1 0 -2.751213 7.051482 8.938418 37 1 0 -1.057097 6.792492 10.479356 38 1 0 0.584388 5.766259 12.004018 39 1 0 3.171397 4.937460 8.667829 40 1 0 1.505813 5.947215 7.133998 41 1 0 1.965634 8.736295 2.373694 42 1 0 0.400120 11.002527 -0.911412 43 1 0 -1.629013 11.578379 0.483635 44 1 0 -0.935046 11.038183 4.903725 45 1 0 -0.171289 10.052968 6.171621 46 1 0 -0.415688 6.478956 3.655581 47 1 0 -2.191482 6.465243 3.611236 48 1 0 -1.283155 7.386042 2.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828335 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660494 4.226026 4.800453 0.000000 5 N 5.455300 3.837839 5.507721 2.827935 0.000000 6 N 5.987658 5.140849 6.077430 3.061625 1.348120 7 N 7.641815 5.253921 5.409505 4.441309 2.188839 8 N 2.555507 5.214033 7.458495 2.799407 4.384326 9 N 9.343823 12.639391 13.278567 9.056734 10.180368 10 C 7.260440 5.786920 5.977046 4.017452 2.082112 11 C 6.584024 3.949939 5.078389 3.767075 1.345142 12 C 4.072479 2.987842 5.803182 2.416292 1.449838 13 C 4.022179 2.863013 4.882996 1.405475 2.479373 14 C 2.842633 2.978215 5.882759 2.440626 3.840141 15 C 3.723278 3.831178 5.624500 2.928155 5.027475 16 C 1.734116 4.173757 7.184888 2.957814 4.272176 17 C 1.716956 6.252917 9.556498 5.014803 5.939493 18 C 2.539531 6.282323 8.831965 4.117874 5.355614 19 C 8.188709 11.525865 12.374907 8.027698 9.185484 20 C 3.984514 7.575332 9.555448 4.800535 6.068503 21 C 4.696659 8.645516 10.901202 6.118673 7.058911 22 C 6.071682 9.877515 11.715513 7.007303 7.969683 23 C 6.755361 10.156797 11.317376 6.807665 8.011307 24 C 6.293536 9.271115 10.029962 5.656550 7.155862 25 C 4.977568 7.949332 9.075846 4.519050 6.132191 26 C 5.240838 2.369252 3.620467 2.355763 2.961734 27 C 6.417439 3.621003 2.346359 2.650586 3.586582 28 C 7.575758 4.072216 1.343909 4.036258 4.584269 29 C 7.801881 3.615422 2.349614 4.946991 5.053844 30 C 6.868983 2.344340 3.607707 4.795093 4.629256 31 C 5.549120 1.353472 4.062838 3.679113 3.618512 32 H 8.065809 6.861033 6.599479 4.739267 3.123412 33 H 6.731886 3.330260 4.887665 4.255345 2.134241 34 H 4.165473 4.768258 5.749173 0.974504 3.209102 35 H 2.834441 2.249370 6.202217 3.358453 4.122659 36 H 2.452819 7.156064 10.634410 6.078513 6.864855 37 H 4.417724 8.637071 11.407173 6.614212 7.305317 38 H 6.771091 10.732165 12.757574 8.027794 8.818473 39 H 7.120635 9.729077 9.893798 5.846361 7.485940 40 H 4.918538 7.346106 8.078371 3.670544 5.633441 41 H 6.582492 4.511687 2.585894 2.263281 3.717628 42 H 8.834340 4.505982 2.589182 5.989970 6.016203 43 H 7.291891 2.556638 4.508652 5.761188 5.359212 44 H 4.094743 2.295675 6.138689 3.359559 2.079119 45 H 3.531317 3.836652 6.740427 2.705852 2.048157 46 H 4.207404 4.672444 5.544576 2.582477 5.136187 47 H 3.481069 4.401199 6.593690 3.918619 5.940823 48 H 4.619242 3.528183 4.881592 3.307372 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480452 6.441943 0.000000 9 N 9.224516 11.339831 7.628575 0.000000 10 C 1.319566 1.359512 5.768329 10.033081 0.000000 11 C 2.201648 1.320678 5.661079 11.375018 2.088874 12 C 2.435536 3.602604 3.348207 10.005484 3.474996 13 C 3.281329 4.363588 2.969773 10.016368 4.256145 14 C 4.615367 5.856762 2.477443 10.048890 5.712123 15 C 5.708741 6.853074 3.164456 10.350805 6.722556 16 C 4.747932 6.427259 1.301709 8.885662 6.007059 17 C 6.097784 8.074003 2.308075 7.753215 7.414881 18 C 5.302761 7.402016 1.381215 6.860040 6.610613 19 C 8.298150 10.464952 6.488033 1.157928 9.188532 20 C 5.691592 7.916903 2.466481 5.385886 6.925896 21 C 6.609055 8.853584 3.731781 4.830893 7.807810 22 C 7.330624 9.584866 4.877067 3.508256 8.428294 23 C 7.241287 9.463676 5.082466 2.596092 8.246551 24 C 6.413780 8.592418 4.250736 3.508548 7.414095 25 C 5.583005 7.776509 2.869318 4.832097 6.709122 26 C 3.968026 4.256246 4.434173 11.372008 4.565710 27 C 4.310790 4.309635 5.216599 11.584926 4.639542 28 C 5.374702 4.839083 6.565065 12.913617 5.453163 29 C 6.067131 5.297848 7.223615 13.977384 6.132110 30 C 5.829048 5.250593 6.683869 13.809285 6.075730 31 C 4.846788 4.747585 5.348163 12.568910 5.340436 32 H 2.099629 2.152039 6.401077 9.770095 1.080738 33 H 3.229956 2.150800 6.133842 12.303144 3.150019 34 H 3.214916 4.976136 1.978417 8.181284 4.337791 35 H 5.108553 6.101356 3.321217 10.943629 6.142850 36 H 6.974134 8.972922 3.350902 7.706313 8.280251 37 H 6.979383 9.173254 4.068968 5.637105 8.202771 38 H 8.164851 10.402378 5.836393 3.487609 9.234820 39 H 6.665347 8.738771 4.893289 3.488195 7.544863 40 H 5.159887 7.246294 2.520732 5.647888 6.256477 41 H 4.110387 4.391717 4.985091 10.808731 4.448972 42 H 7.003633 6.004549 8.298707 14.987665 6.939938 43 H 6.625831 5.928442 7.431464 14.701727 6.849058 44 H 3.264252 3.971085 4.035036 10.905901 4.128828 45 H 2.521540 4.196624 2.733660 9.136811 3.756206 46 H 5.583367 6.871551 2.968412 9.613064 6.584713 47 H 6.623825 7.853597 3.464567 10.531415 7.699814 48 H 6.029630 6.830792 4.169454 11.308849 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339689 1.550137 0.000000 14 C 4.754985 2.547374 1.559963 0.000000 15 C 5.827255 3.914047 2.551047 1.534591 0.000000 16 C 5.435070 2.956862 2.518793 1.506664 2.483359 17 C 7.216300 4.762575 4.810623 3.914174 4.677914 18 C 6.680956 4.355712 4.268603 3.669743 4.344294 19 C 10.414811 8.933276 8.936877 8.922526 9.254904 20 C 7.408283 5.334113 5.287142 4.936554 5.475470 21 C 8.397407 6.367053 6.524179 6.143349 6.765250 22 C 9.284332 7.446934 7.594040 7.342822 7.879594 23 C 9.285491 7.636698 7.628363 7.536951 7.918397 24 C 8.402831 6.804498 6.607797 6.599982 6.859452 25 C 7.418368 5.607364 5.350814 5.237072 5.548804 26 C 3.205114 2.506570 1.523981 2.531171 3.006484 27 C 3.592930 3.568785 2.536968 3.623758 3.675411 28 C 4.221230 4.698801 3.806976 4.768886 4.683796 29 C 4.521294 5.054429 4.348114 5.121328 5.137413 30 C 4.214091 4.367920 3.843129 4.414491 4.679856 31 C 3.558433 3.090518 2.553829 3.112257 3.643508 32 H 3.132475 4.460901 5.181548 6.618760 7.568356 33 H 1.081515 2.856847 3.537774 4.810474 5.840032 34 H 4.349043 2.645336 1.931024 2.509583 3.071827 35 H 4.876851 2.762380 2.165312 1.092980 2.159899 36 H 8.138794 5.719137 5.868579 4.950108 5.679090 37 H 8.632767 6.514274 6.807182 6.304177 7.042527 38 H 10.123224 8.306622 8.554135 8.274255 8.860673 39 H 8.657784 7.269001 6.956976 7.080240 7.202132 40 H 6.865044 5.126923 4.638911 4.612758 4.771655 41 H 3.906406 3.820732 2.739676 3.875075 3.819055 42 H 5.344934 6.099450 5.431050 6.173117 6.106492 43 H 4.867177 5.044432 4.688196 5.085136 5.397048 44 H 2.736022 1.091208 2.188964 2.810537 4.234358 45 H 3.312022 1.091441 2.178588 2.765479 4.189007 46 H 6.001435 4.198233 2.769884 2.164881 1.091995 47 H 6.785699 4.710392 3.502151 2.169638 1.092015 48 H 5.788084 4.239789 2.812120 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939366 3.765108 2.454998 2.421155 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758794 10.319566 6.777484 27 C 4.886738 7.252577 6.585416 10.596386 7.417762 28 C 6.136789 8.537792 7.935464 11.943665 8.799119 29 C 6.574814 8.974341 8.560616 12.967915 9.573781 30 C 5.854498 8.179359 7.946964 12.750286 9.092483 31 C 4.506596 6.813994 6.585669 11.490528 7.752108 32 H 6.802834 8.040646 7.145064 9.018834 7.253695 33 H 5.688110 7.593669 7.199297 11.311504 8.078148 34 H 2.489305 4.244965 3.229118 7.127213 3.829817 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601522 2.936604 37 H 4.818113 2.734893 2.724664 4.588568 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776287 4.027406 2.685774 4.597580 2.150696 41 H 4.924931 7.180517 6.337261 9.863879 6.984227 42 H 7.639952 10.041084 9.638728 13.992997 10.647195 43 H 6.488303 8.720049 8.631041 13.624667 9.850635 44 H 3.342967 5.069722 4.941467 9.816858 6.063100 45 H 2.571672 3.923359 3.505842 8.053077 4.429523 46 H 2.756887 4.791186 4.174101 8.553886 5.068602 47 H 2.695076 4.494724 4.395838 9.426917 5.581216 48 H 3.437676 5.711742 5.399166 10.229303 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038243 9.086635 9.048502 7.955362 6.740406 27 C 8.739098 9.657155 9.422629 8.215960 7.123588 28 C 10.121007 11.043043 10.790853 9.565839 8.493944 29 C 10.854808 11.875919 11.752462 10.585750 9.433720 30 C 10.305461 11.423959 11.461797 10.391235 9.153562 31 C 8.942504 10.082153 10.175659 9.154055 7.887085 32 H 8.053731 8.509247 8.218709 7.431096 6.914184 33 H 9.089972 10.064600 10.129363 9.234835 8.168230 34 H 5.155057 6.041610 5.872896 4.756712 3.573796 35 H 6.798205 8.069748 8.394604 7.545755 6.169689 36 H 2.924852 4.245394 5.261188 5.279997 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326806 9.130197 8.762001 7.500256 6.509139 42 H 11.934108 12.945620 12.796043 11.609960 10.478156 43 H 11.013439 12.183992 12.307533 11.286101 10.016410 44 H 7.009694 8.170466 8.489844 7.732961 6.498105 45 H 5.364841 6.456172 6.741687 6.029232 4.846739 46 H 6.425395 7.411064 7.280359 6.125287 4.893892 47 H 6.780570 7.934232 8.075926 7.110758 5.798502 48 H 7.825677 8.926521 8.915931 7.805362 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533412 5.463442 6.245017 7.015351 7.070337 33 H 3.044865 3.539193 3.907219 3.884187 3.429550 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742981 4.022202 4.969742 5.021729 4.065985 36 H 7.287379 8.326567 9.605337 10.008507 9.167052 37 H 8.326590 9.166240 10.530208 11.147919 10.474854 38 H 10.060568 10.676100 12.062221 12.863704 12.365132 39 H 8.191968 8.270337 9.572085 10.686423 10.632191 40 H 5.930921 6.198297 7.549122 8.540837 8.353758 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410215 3.874690 3.380777 2.166445 1.083593 44 H 2.746502 3.990506 4.917598 4.969242 4.035037 45 H 3.457248 4.471186 5.688342 6.113786 5.417551 46 H 3.347456 3.694223 4.800327 5.516625 5.289991 47 H 4.007621 4.731018 5.656741 5.990208 5.435519 48 H 2.667863 3.178212 3.938764 4.281081 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376332 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966548 4.925371 0.000000 35 H 2.796666 7.125222 4.720294 3.515150 0.000000 36 H 7.805780 8.861817 8.518105 5.285652 5.201921 37 H 9.093331 8.518705 9.255040 5.684085 6.805463 38 H 11.009717 9.277789 10.904892 7.065651 8.938845 39 H 9.467675 7.466469 9.520755 5.037289 8.088512 40 H 7.143569 6.520077 7.581320 2.783043 5.628320 41 H 3.371841 5.124873 4.128204 3.185749 4.516335 42 H 3.388286 7.773748 4.646201 6.937073 6.028489 43 H 2.134549 7.863600 3.942392 6.556769 4.534122 44 H 2.799700 5.165081 2.694315 3.631153 2.580017 45 H 4.099135 4.604477 3.798628 2.526107 3.094577 46 H 4.288489 7.319809 6.177220 2.624048 3.062932 47 H 4.442078 8.545873 6.759351 3.893947 2.514807 48 H 3.111714 7.776602 5.647129 3.725493 2.483792 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753694 4.298188 4.959724 2.479196 0.000000 41 H 8.257290 8.866625 10.172124 7.449909 5.536325 42 H 11.070718 12.231004 13.937747 11.671627 9.565947 43 H 9.655852 11.097128 13.091949 11.581312 9.260911 44 H 5.955753 7.009169 8.973072 8.261366 6.070408 45 H 4.829088 5.474664 7.277622 6.600987 4.538287 46 H 5.804380 6.861021 8.438275 6.353426 4.009276 47 H 5.388492 6.968859 8.867515 7.527531 5.133049 48 H 6.710695 8.105457 9.918226 8.070876 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484829 5.966553 4.506728 0.000000 45 H 4.552397 7.169206 6.066714 1.778070 0.000000 46 H 3.522713 6.479634 6.126787 4.755432 4.377642 47 H 4.895998 6.910694 6.020168 4.915378 4.848559 48 H 3.518302 5.183631 4.622040 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927910303 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000040 0.000011 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2549. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3147 2684. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1219 611. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000033 -0.000002935 -0.000001314 2 9 -0.000000935 -0.000001396 -0.000000315 3 9 0.000001039 0.000002884 0.000000839 4 8 0.000000560 0.000000595 0.000000354 5 7 -0.000001860 0.000000698 0.000000805 6 7 -0.000001917 0.000001232 0.000001119 7 7 -0.000003039 0.000002023 0.000001872 8 7 0.000000500 -0.000000849 -0.000000525 9 7 0.000001160 0.000001270 0.000000049 10 6 -0.000002608 0.000002366 0.000001720 11 6 -0.000002657 0.000001329 0.000001157 12 6 -0.000001550 -0.000000426 0.000000383 13 6 -0.000000288 0.000000201 0.000000070 14 6 0.000000694 -0.000001046 -0.000000492 15 6 0.000001766 -0.000000708 -0.000000802 16 6 0.000000458 -0.000001752 -0.000000546 17 6 0.000000067 -0.000002626 -0.000001040 18 6 0.000000537 -0.000001468 -0.000000953 19 6 0.000001418 0.000000678 0.000000269 20 6 0.000000634 -0.000000869 -0.000000535 21 6 0.000000086 -0.000001479 -0.000000590 22 6 0.000000189 -0.000000743 -0.000000460 23 6 0.000000979 0.000000180 -0.000000233 24 6 0.000001244 0.000000781 -0.000000296 25 6 0.000001400 0.000000169 -0.000000355 26 6 -0.000000130 0.000000301 0.000000037 27 6 0.000000732 0.000001348 0.000000368 28 6 0.000000437 0.000001879 0.000000754 29 6 0.000000116 0.000001235 0.000000278 30 6 -0.000000286 0.000000100 0.000000249 31 6 -0.000000688 -0.000000077 0.000000040 32 1 -0.000002801 0.000002959 0.000001988 33 1 -0.000002548 0.000000876 0.000000965 34 1 0.000000545 0.000000632 0.000000023 35 1 0.000000087 -0.000001721 -0.000000789 36 1 0.000000082 -0.000003324 -0.000001340 37 1 -0.000000267 -0.000002258 -0.000000843 38 1 0.000000038 -0.000001296 -0.000000456 39 1 0.000001896 0.000001529 0.000000096 40 1 0.000001525 0.000000543 -0.000000164 41 1 0.000000816 0.000002025 0.000000602 42 1 0.000000101 0.000001462 0.000000638 43 1 -0.000000845 -0.000000475 0.000000059 44 1 -0.000001893 -0.000000893 0.000000114 45 1 -0.000001435 -0.000000505 0.000000190 46 1 0.000002296 -0.000000196 -0.000000703 47 1 0.000002313 -0.000001607 -0.000001364 48 1 0.000002000 -0.000000648 -0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000068 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 58 72 140 DE= -2.41D-11 DEPred=-3.74D-11 R= 6.44D-01 Trust test= 6.44D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00325 0.00394 0.00545 0.00735 Eigenvalues --- 0.00840 0.00967 0.01108 0.01629 0.01661 Eigenvalues --- 0.01756 0.01866 0.01955 0.02031 0.02110 Eigenvalues --- 0.02139 0.02151 0.02158 0.02182 0.02202 Eigenvalues --- 0.02210 0.02213 0.02235 0.02237 0.02252 Eigenvalues --- 0.02269 0.02276 0.02305 0.02398 0.02448 Eigenvalues --- 0.02502 0.03003 0.03542 0.04505 0.04701 Eigenvalues --- 0.05090 0.05282 0.05399 0.05545 0.05645 Eigenvalues --- 0.05667 0.06076 0.06826 0.07098 0.08005 Eigenvalues --- 0.08245 0.08420 0.08998 0.09427 0.12671 Eigenvalues --- 0.14699 0.15284 0.15735 0.15884 0.15950 Eigenvalues --- 0.15966 0.15976 0.15992 0.16003 0.16006 Eigenvalues --- 0.16017 0.16047 0.16407 0.17598 0.18154 Eigenvalues --- 0.19113 0.19958 0.21752 0.21988 0.22132 Eigenvalues --- 0.22500 0.22889 0.23068 0.23578 0.23832 Eigenvalues --- 0.24280 0.24476 0.24643 0.24919 0.24974 Eigenvalues --- 0.25092 0.25176 0.25931 0.26415 0.28101 Eigenvalues --- 0.29175 0.29976 0.30514 0.30956 0.32240 Eigenvalues --- 0.33384 0.34053 0.34480 0.34561 0.34643 Eigenvalues --- 0.34713 0.34748 0.34992 0.35296 0.35436 Eigenvalues --- 0.35488 0.35505 0.35547 0.35594 0.35716 Eigenvalues --- 0.35944 0.36003 0.36151 0.36547 0.38116 Eigenvalues --- 0.38334 0.39684 0.40219 0.42274 0.42573 Eigenvalues --- 0.42863 0.43617 0.45506 0.45836 0.45888 Eigenvalues --- 0.46719 0.47169 0.47325 0.47607 0.48044 Eigenvalues --- 0.48336 0.49827 0.50878 0.51811 0.53031 Eigenvalues --- 0.53914 0.54130 0.54799 0.56059 0.60400 Eigenvalues --- 0.65712 0.68091 1.30198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-5.74288291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00683259D-03 Quartic linear search produced a step of -0.27031. Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90421 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 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.067691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947529 6.664973 2 9 0 -2.011434 10.803167 2.889714 3 9 0 2.350518 9.529327 -0.057321 4 8 0 1.107020 8.410684 4.442313 5 7 0 1.134141 11.170770 5.057474 6 7 0 2.182762 10.901516 5.860796 7 7 0 2.701605 12.555773 4.412617 8 7 0 -0.483078 7.355954 6.490682 9 7 0 3.712706 4.224908 12.039296 10 6 0 3.095465 11.756183 5.439165 11 6 0 1.462074 12.153103 4.199051 12 6 0 -0.086755 10.392973 5.137944 13 6 0 -0.044988 9.172824 4.182739 14 6 0 -1.330254 8.307990 4.366148 15 6 0 -1.303608 7.079409 3.446992 16 6 0 -1.463268 7.860871 5.798778 17 6 0 -2.194700 7.255972 8.035856 18 6 0 -0.876006 7.013150 7.769685 19 6 0 2.938086 4.698211 11.320446 20 6 0 0.107469 6.424422 8.696817 21 6 0 -0.143001 6.371959 10.074296 22 6 0 0.779597 5.803745 10.938387 23 6 0 1.975766 5.285704 10.427637 24 6 0 2.242407 5.340210 9.055300 25 6 0 1.310174 5.907512 8.199263 26 6 0 0.061123 9.664452 2.744142 27 6 0 1.175338 9.353113 1.965870 28 6 0 1.265911 9.842401 0.671859 29 6 0 0.286738 10.640928 0.103434 30 6 0 -0.829754 10.957569 0.870872 31 6 0 -0.920161 10.467492 2.162851 32 1 0 4.075919 11.808984 5.890736 33 1 0 0.774344 12.537252 3.458017 34 1 0 0.973658 7.975164 5.303820 35 1 0 -2.195497 8.928294 4.118796 36 1 0 -2.751213 7.051479 8.938416 37 1 0 -1.057099 6.792493 10.479355 38 1 0 0.584385 5.766263 12.004019 39 1 0 3.171398 4.937463 8.667833 40 1 0 1.505816 5.947217 7.134000 41 1 0 1.965630 8.736286 2.373687 42 1 0 0.400116 11.002529 -0.911412 43 1 0 -1.629011 11.578388 0.483642 44 1 0 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6.252915 9.556498 5.014805 5.939494 18 C 2.539531 6.282320 8.831966 4.117875 5.355612 19 C 8.188708 11.525861 12.374914 8.027700 9.185481 20 C 3.984514 7.575328 9.555450 4.800535 6.068499 21 C 4.696658 8.645511 10.901205 6.118675 7.058908 22 C 6.071681 9.877510 11.715517 7.007304 7.969680 23 C 6.755360 10.156793 11.317381 6.807666 8.011303 24 C 6.293536 9.271112 10.029967 5.656550 7.155858 25 C 4.977569 7.949329 9.075849 4.519050 6.132186 26 C 5.240838 2.369252 3.620467 2.355763 2.961734 27 C 6.417438 3.621003 2.346359 2.650586 3.586585 28 C 7.575756 4.072216 1.343909 4.036258 4.584272 29 C 7.801880 3.615422 2.349614 4.946991 5.053844 30 C 6.868982 2.344341 3.607707 4.795093 4.629253 31 C 5.549119 1.353472 4.062838 3.679113 3.618508 32 H 8.065817 6.861026 6.599487 4.739276 3.123412 33 H 6.731883 3.330252 4.887692 4.255358 2.134242 34 H 4.165477 4.768258 5.749174 0.974504 3.209103 35 H 2.834441 2.249371 6.202213 3.358453 4.122658 36 H 2.452820 7.156062 10.634410 6.078515 6.864856 37 H 4.417723 8.637066 11.407175 6.614214 7.305315 38 H 6.771090 10.732159 12.757579 8.027796 8.818471 39 H 7.120635 9.729075 9.893805 5.846361 7.485936 40 H 4.918539 7.346105 8.078374 3.670543 5.633437 41 H 6.582491 4.511688 2.585894 2.263281 3.717634 42 H 8.834338 4.505982 2.589182 5.989970 6.016203 43 H 7.291890 2.556638 4.508652 5.761188 5.359207 44 H 4.094741 2.295673 6.138694 3.359560 2.079119 45 H 3.531322 3.836652 6.740429 2.705851 2.048157 46 H 4.207399 4.672449 5.544579 2.582477 5.136190 47 H 3.481069 4.401198 6.593681 3.918619 5.940823 48 H 4.619244 3.528188 4.881580 3.307365 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480454 6.441947 0.000000 9 N 9.224516 11.339836 7.628576 0.000000 10 C 1.319566 1.359512 5.768334 10.033086 0.000000 11 C 2.201648 1.320678 5.661080 11.375019 2.088874 12 C 2.435536 3.602604 3.348202 10.005478 3.474997 13 C 3.281329 4.363594 2.969771 10.016368 4.256148 14 C 4.615369 5.856765 2.477443 10.048891 5.712127 15 C 5.708741 6.853081 3.164458 10.350810 6.722560 16 C 4.747936 6.427263 1.301709 8.885663 6.007064 17 C 6.097790 8.074005 2.308075 7.753215 7.414887 18 C 5.302764 7.402018 1.381215 6.860040 6.610617 19 C 8.298150 10.464956 6.488034 1.157928 9.188536 20 C 5.691592 7.916904 2.466481 5.385886 6.925899 21 C 6.609058 8.853584 3.731780 4.830893 7.807814 22 C 7.330626 9.584867 4.877067 3.508256 8.428297 23 C 7.241286 9.463678 5.082466 2.596092 8.246555 24 C 6.413777 8.592422 4.250736 3.508548 7.414098 25 C 5.583002 7.776512 2.869318 4.832098 6.709124 26 C 3.968023 4.256252 4.434172 11.372009 4.565711 27 C 4.310789 4.309651 5.216599 11.584931 4.639549 28 C 5.374700 4.839098 6.565065 12.913623 5.453168 29 C 6.067126 5.297855 7.223615 13.977388 6.132110 30 C 5.829042 5.250591 6.683868 13.809286 6.075726 31 C 4.846782 4.747583 5.348162 12.568910 5.340432 32 H 2.099629 2.152039 6.401083 9.770104 1.080738 33 H 3.229956 2.150799 6.133842 12.303145 3.150019 34 H 3.214916 4.976145 1.978419 8.181286 4.337797 35 H 5.108554 6.101356 3.321216 10.943630 6.142851 36 H 6.974141 8.972922 3.350902 7.706311 8.280256 37 H 6.979388 9.173252 4.068968 5.637105 8.202775 38 H 8.164854 10.402378 5.836393 3.487609 9.234824 39 H 6.665343 8.738777 4.893289 3.488196 7.544866 40 H 5.159882 7.246299 2.520733 5.647888 6.256479 41 H 4.110389 4.391739 4.985092 10.808738 4.448985 42 H 7.003629 6.004556 8.298707 14.987669 6.939937 43 H 6.625824 5.928436 7.431463 14.701726 6.849051 44 H 3.264253 3.971082 4.035028 10.905892 4.128827 45 H 2.521541 4.196622 2.733653 9.136801 3.756206 46 H 5.583369 6.871564 2.968412 9.613067 6.584722 47 H 6.623827 7.853602 3.464575 10.531428 7.699820 48 H 6.029624 6.830794 4.169455 11.308852 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827260 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518794 1.506664 2.483359 17 C 7.216298 4.762573 4.810623 3.914175 4.677915 18 C 6.680955 4.355706 4.268602 3.669743 4.344296 19 C 10.414811 8.933270 8.936876 8.922527 9.254910 20 C 7.408281 5.334106 5.287140 4.936554 5.475473 21 C 8.397404 6.367047 6.524178 6.143349 6.765253 22 C 9.284329 7.446927 7.594038 7.342822 7.879598 23 C 9.285490 7.636690 7.628362 7.536951 7.918401 24 C 8.402832 6.804490 6.607796 6.599983 6.859457 25 C 7.418367 5.607356 5.350813 5.237072 5.548809 26 C 3.205122 2.506571 1.523981 2.531171 3.006483 27 C 3.592946 3.568787 2.536968 3.623756 3.675408 28 C 4.221245 4.698803 3.806976 4.768884 4.683792 29 C 4.521302 5.054431 4.348114 5.121327 5.137411 30 C 4.214090 4.367920 3.843129 4.414491 4.679857 31 C 3.558432 3.090518 2.553829 3.112257 3.643509 32 H 3.132476 4.460901 5.181551 6.618764 7.568360 33 H 1.081515 2.856848 3.537781 4.810477 5.840038 34 H 4.349050 2.645334 1.931024 2.509585 3.071828 35 H 4.876850 2.762380 2.165311 1.092980 2.159899 36 H 8.138792 5.719135 5.868579 4.950109 5.679091 37 H 8.632762 6.514268 6.807181 6.304176 7.042529 38 H 10.123221 8.306616 8.554134 8.274255 8.860677 39 H 8.657787 7.268994 6.956975 7.080242 7.202138 40 H 6.865046 5.126915 4.638909 4.612759 4.771661 41 H 3.906426 3.820735 2.739676 3.875073 3.819050 42 H 5.344942 6.099451 5.431050 6.173116 6.106490 43 H 4.867173 5.044431 4.688196 5.085136 5.397049 44 H 2.736019 1.091208 2.188964 2.810535 4.234356 45 H 3.312021 1.091441 2.178588 2.765480 4.189007 46 H 6.001446 4.198233 2.769886 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758793 10.319567 6.777483 27 C 4.886738 7.252578 6.585416 10.596390 7.417763 28 C 6.136789 8.537792 7.935464 11.943670 8.799120 29 C 6.574814 8.974340 8.560616 12.967918 9.573781 30 C 5.854498 8.179358 7.946962 12.750286 9.092482 31 C 4.506596 6.813993 6.585668 11.490528 7.752106 32 H 6.802841 8.040654 7.145071 9.018842 7.253702 33 H 5.688111 7.593665 7.199294 11.311504 8.078145 34 H 2.489309 4.244968 3.229120 7.127214 3.829818 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734892 2.724664 4.588568 2.160818 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776287 4.027406 2.685774 4.597580 2.150696 41 H 4.924931 7.180518 6.337262 9.863885 6.984229 42 H 7.639951 10.041083 9.638727 13.993000 10.647195 43 H 6.488303 8.720047 8.631039 13.624666 9.850633 44 H 3.342963 5.069715 4.941459 9.816848 6.063089 45 H 2.571673 3.923358 3.505836 8.053066 4.429514 46 H 2.756884 4.791183 4.174099 8.553889 5.068602 47 H 2.695079 4.494730 4.395846 9.426929 5.581227 48 H 3.437677 5.711744 5.399168 10.229305 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038242 9.086634 9.048502 7.955362 6.740406 27 C 8.739099 9.657157 9.422632 8.215962 7.123590 28 C 10.121008 11.043045 10.790856 9.565842 8.493946 29 C 10.854808 11.875919 11.752464 10.585752 9.433721 30 C 10.305458 11.423957 11.461796 10.391235 9.153562 31 C 8.942502 10.082150 10.175658 9.154055 7.887084 32 H 8.053738 8.509255 8.218716 7.431101 6.914189 33 H 9.089967 10.064595 10.129361 9.234836 8.168230 34 H 5.155059 6.041611 5.872897 4.756712 3.573796 35 H 6.798203 8.069747 8.394604 7.545755 6.169690 36 H 2.924850 4.245391 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326809 9.130201 8.762005 7.500259 6.509142 42 H 11.934107 12.945620 12.796046 11.609962 10.478158 43 H 11.013436 12.183989 12.307531 11.286100 10.016409 44 H 7.009683 8.170455 8.489834 7.732951 6.498095 45 H 5.364833 6.456163 6.741676 6.029220 4.846728 46 H 6.425395 7.411065 7.280361 6.125291 4.893895 47 H 6.780580 7.934243 8.075938 7.110770 5.798515 48 H 7.825678 8.926523 8.915933 7.805364 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533413 5.463447 6.245020 7.015349 7.070331 33 H 3.044877 3.539215 3.907241 3.884203 3.429555 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969740 5.021727 4.065984 36 H 7.287379 8.326567 9.605336 10.008506 9.167050 37 H 8.326589 9.166241 10.530208 11.147918 10.474850 38 H 10.060567 10.676102 12.062223 12.863704 12.365130 39 H 8.191969 8.270340 9.572090 10.686427 10.632193 40 H 5.930921 6.198299 7.549124 8.540839 8.353759 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969246 4.035039 45 H 3.457249 4.471187 5.688343 6.113787 5.417551 46 H 3.347460 3.694225 4.800331 5.516630 5.289997 47 H 4.007618 4.731012 5.656734 5.990202 5.435515 48 H 2.667858 3.178202 3.938755 4.281076 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376327 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966555 4.925379 0.000000 35 H 2.796665 7.125224 4.720293 3.515151 0.000000 36 H 7.805779 8.861825 8.518100 5.285655 5.201922 37 H 9.093328 8.518713 9.255032 5.684087 6.805461 38 H 11.009715 9.277797 10.904886 7.065653 8.938844 39 H 9.467675 7.466474 9.520759 5.037288 8.088513 40 H 7.143569 6.520080 7.581323 2.783041 5.628321 41 H 3.371842 5.124884 4.128229 3.185749 4.516332 42 H 3.388286 7.773745 4.646216 6.937074 6.028486 43 H 2.134549 7.863591 3.942390 6.556769 4.534120 44 H 2.799701 5.165080 2.694311 3.631150 2.580015 45 H 4.099135 4.604478 3.798626 2.526104 3.094581 46 H 4.288495 7.319818 6.177234 2.624050 3.062932 47 H 4.442075 8.545880 6.759354 3.893952 2.514805 48 H 3.111715 7.776600 5.647134 3.725490 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753694 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866627 10.172128 7.449914 5.536327 42 H 11.070717 12.231003 13.937747 11.671631 9.565950 43 H 9.655850 11.097123 13.091945 11.581313 9.260911 44 H 5.955746 7.009158 8.973061 8.261357 6.070399 45 H 4.829088 5.474658 7.277614 6.600975 4.538275 46 H 5.804377 6.861020 8.438276 6.353430 4.009281 47 H 5.388498 6.968867 8.867526 7.527545 5.133062 48 H 6.710698 8.105458 9.918228 8.070878 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966557 4.506729 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522713 6.479639 6.126793 4.755432 4.377641 47 H 4.895992 6.910686 6.020164 4.915374 4.848561 48 H 3.518288 5.183626 4.622043 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924931178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000001 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1860. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1860. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000088 -0.000002937 -0.000001233 2 9 -0.000001000 -0.000001333 -0.000000292 3 9 0.000001046 0.000002906 0.000000895 4 8 0.000000450 0.000000836 0.000000253 5 7 -0.000002022 0.000000735 0.000000879 6 7 -0.000002108 0.000001454 0.000001191 7 7 -0.000002905 0.000002124 0.000001696 8 7 0.000000553 -0.000000909 -0.000000581 9 7 0.000001250 0.000001260 0.000000109 10 6 -0.000002599 0.000002257 0.000001642 11 6 -0.000002509 0.000001153 0.000001188 12 6 -0.000001440 -0.000000254 0.000000333 13 6 -0.000000094 0.000000016 0.000000009 14 6 0.000000562 -0.000001101 -0.000000590 15 6 0.000001825 -0.000000866 -0.000000867 16 6 0.000000448 -0.000001552 -0.000000749 17 6 0.000000121 -0.000002648 -0.000001109 18 6 0.000000472 -0.000001501 -0.000000749 19 6 0.000001269 0.000000716 0.000000130 20 6 0.000000621 -0.000000933 -0.000000537 21 6 0.000000208 -0.000001429 -0.000000645 22 6 0.000000269 -0.000000840 -0.000000463 23 6 0.000000924 0.000000217 -0.000000227 24 6 0.000001369 0.000000747 -0.000000175 25 6 0.000001206 0.000000156 -0.000000282 26 6 0.000000020 0.000000420 0.000000133 27 6 0.000000470 0.000001481 0.000000497 28 6 0.000000523 0.000001820 0.000000644 29 6 0.000000090 0.000001200 0.000000432 30 6 -0.000000450 0.000000094 0.000000180 31 6 -0.000000439 -0.000000299 0.000000061 32 1 -0.000002812 0.000002943 0.000001997 33 1 -0.000002559 0.000000789 0.000001033 34 1 0.000000485 0.000000590 0.000000072 35 1 0.000000114 -0.000001738 -0.000000754 36 1 0.000000036 -0.000003295 -0.000001367 37 1 -0.000000267 -0.000002270 -0.000000849 38 1 0.000000050 -0.000001290 -0.000000523 39 1 0.000001864 0.000001558 0.000000130 40 1 0.000001544 0.000000566 -0.000000186 41 1 0.000000853 0.000002046 0.000000592 42 1 0.000000121 0.000001502 0.000000582 43 1 -0.000000830 -0.000000463 0.000000027 44 1 -0.000001848 -0.000000921 0.000000153 45 1 -0.000001473 -0.000000552 0.000000169 46 1 0.000002258 -0.000000191 -0.000000723 47 1 0.000002297 -0.000001631 -0.000001320 48 1 0.000001951 -0.000000631 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000036 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 58 72 141 DE= -8.64D-12 DEPred=-9.07D-12 R= 9.53D-01 Trust test= 9.53D-01 RLast= 3.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00197 0.00326 0.00377 0.00510 0.00727 Eigenvalues --- 0.00877 0.00916 0.01114 0.01629 0.01662 Eigenvalues --- 0.01768 0.01871 0.01956 0.02033 0.02110 Eigenvalues --- 0.02135 0.02151 0.02158 0.02183 0.02203 Eigenvalues --- 0.02210 0.02213 0.02234 0.02241 0.02252 Eigenvalues --- 0.02269 0.02276 0.02304 0.02404 0.02453 Eigenvalues --- 0.02503 0.03022 0.03543 0.04507 0.04721 Eigenvalues --- 0.05087 0.05281 0.05434 0.05549 0.05651 Eigenvalues --- 0.05679 0.06079 0.06828 0.07097 0.08034 Eigenvalues --- 0.08211 0.08427 0.09001 0.09426 0.12739 Eigenvalues --- 0.14723 0.15319 0.15726 0.15884 0.15949 Eigenvalues --- 0.15970 0.15976 0.15993 0.16003 0.16006 Eigenvalues --- 0.16019 0.16049 0.16426 0.17603 0.18176 Eigenvalues --- 0.19212 0.20021 0.21717 0.21988 0.22130 Eigenvalues --- 0.22524 0.22894 0.23028 0.23580 0.23856 Eigenvalues --- 0.24271 0.24453 0.24650 0.24914 0.24986 Eigenvalues --- 0.25091 0.25197 0.25931 0.26489 0.28137 Eigenvalues --- 0.29150 0.30089 0.30543 0.30949 0.32286 Eigenvalues --- 0.33394 0.34061 0.34457 0.34561 0.34643 Eigenvalues --- 0.34707 0.34752 0.34994 0.35296 0.35435 Eigenvalues --- 0.35487 0.35507 0.35549 0.35593 0.35717 Eigenvalues --- 0.35969 0.36001 0.36146 0.36596 0.38104 Eigenvalues --- 0.38345 0.39719 0.40204 0.42314 0.42577 Eigenvalues --- 0.42884 0.43620 0.45529 0.45837 0.45901 Eigenvalues --- 0.46713 0.47159 0.47314 0.47611 0.48046 Eigenvalues --- 0.48347 0.49838 0.51049 0.51827 0.53155 Eigenvalues --- 0.53997 0.54272 0.54881 0.56070 0.60405 Eigenvalues --- 0.65790 0.68111 1.30234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.10798740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97019367D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.11092 D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.008673D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947532 6.664975 2 9 0 -2.011443 10.803159 2.889706 3 9 0 2.350527 9.529338 -0.057312 4 8 0 1.107017 8.410690 4.442317 5 7 0 1.134137 11.170771 5.057477 6 7 0 2.182748 10.901520 5.860812 7 7 0 2.701616 12.555753 4.412616 8 7 0 -0.483079 7.355954 6.490681 9 7 0 3.712714 4.224911 12.039289 10 6 0 3.095462 11.756174 5.439179 11 6 0 1.462085 12.153090 4.199044 12 6 0 -0.086763 10.392978 5.137942 13 6 0 -0.044993 9.172827 4.182740 14 6 0 -1.330257 8.307991 4.366149 15 6 0 -1.303608 7.079409 3.446993 16 6 0 -1.463270 7.860872 5.798779 17 6 0 -2.194700 7.255974 8.035857 18 6 0 -0.876006 7.013151 7.769685 19 6 0 2.938092 4.698213 11.320441 20 6 0 0.107470 6.424422 8.696815 21 6 0 -0.142996 6.371962 10.074295 22 6 0 0.779603 5.803749 10.938385 23 6 0 1.975770 5.285705 10.427633 24 6 0 2.242407 5.340206 9.055295 25 6 0 1.310172 5.907508 8.199260 26 6 0 0.061121 9.664454 2.744142 27 6 0 1.175340 9.353119 1.965874 28 6 0 1.265915 9.842406 0.671863 29 6 0 0.286740 10.640929 0.103434 30 6 0 -0.829757 10.957565 0.870868 31 6 0 -0.920165 10.467488 2.162847 32 1 0 4.075912 11.808975 5.890759 33 1 0 0.774364 12.537233 3.457998 34 1 0 0.973654 7.975169 5.303823 35 1 0 -2.195501 8.928293 4.118796 36 1 0 -2.751212 7.051482 8.938418 37 1 0 -1.057093 6.792500 10.479356 38 1 0 0.584394 5.766270 12.004018 39 1 0 3.171396 4.937457 8.667827 40 1 0 1.505810 5.947211 7.133996 41 1 0 1.965633 8.736296 2.373694 42 1 0 0.400120 11.002530 -0.911411 43 1 0 -1.629015 11.578380 0.483635 44 1 0 -0.935046 11.038183 4.903722 45 1 0 -0.171294 10.052968 6.171620 46 1 0 -0.415690 6.478955 3.655580 47 1 0 -2.191484 6.465244 3.611230 48 1 0 -1.283153 7.386043 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828336 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660494 4.226026 4.800453 0.000000 5 N 5.455299 3.837843 5.507720 2.827932 0.000000 6 N 5.987654 5.140854 6.077436 3.061627 1.348120 7 N 7.641814 5.253929 5.409502 4.441303 2.188839 8 N 2.555507 5.214033 7.458495 2.799406 4.384323 9 N 9.343823 12.639390 13.278564 9.056732 10.180360 10 C 7.260437 5.786927 5.977051 4.017450 2.082112 11 C 6.584025 3.949946 5.078383 3.767069 1.345142 12 C 4.072480 2.987843 5.803182 2.416292 1.449838 13 C 4.022179 2.863013 4.882996 1.405475 2.479373 14 C 2.842633 2.978214 5.882760 2.440626 3.840141 15 C 3.723279 3.831176 5.624501 2.928156 5.027475 16 C 1.734116 4.173757 7.184889 2.957814 4.272175 17 C 1.716956 6.252917 9.556498 5.014802 5.939489 18 C 2.539531 6.282322 8.831964 4.117873 5.355609 19 C 8.188709 11.525864 12.374905 8.027696 9.185476 20 C 3.984514 7.575331 9.555447 4.800533 6.068497 21 C 4.696659 8.645514 10.901199 6.118670 7.058901 22 C 6.071681 9.877513 11.715510 7.007300 7.969673 23 C 6.755361 10.156796 11.317374 6.807663 8.011299 24 C 6.293536 9.271115 10.029961 5.656549 7.155857 25 C 4.977568 7.949332 9.075845 4.519050 6.132187 26 C 5.240838 2.369252 3.620467 2.355763 2.961735 27 C 6.417439 3.621003 2.346359 2.650586 3.586582 28 C 7.575759 4.072216 1.343909 4.036258 4.584270 29 C 7.801882 3.615422 2.349614 4.946991 5.053846 30 C 6.868984 2.344340 3.607707 4.795093 4.629259 31 C 5.549120 1.353472 4.062838 3.679113 3.618515 32 H 8.065804 6.861039 6.599488 4.739267 3.123412 33 H 6.731891 3.330268 4.887650 4.255337 2.134242 34 H 4.165473 4.768258 5.749173 0.974504 3.209098 35 H 2.834441 2.249369 6.202218 3.358453 4.122659 36 H 2.452820 7.156064 10.634410 6.078512 6.864851 37 H 4.417724 8.637068 11.407170 6.614208 7.305307 38 H 6.771091 10.732162 12.757571 8.027791 8.818462 39 H 7.120635 9.729078 9.893799 5.846362 7.485937 40 H 4.918538 7.346108 8.078372 3.670546 5.633440 41 H 6.582492 4.511687 2.585894 2.263281 3.717627 42 H 8.834341 4.505982 2.589182 5.989970 6.016204 43 H 7.291892 2.556638 4.508652 5.761188 5.359215 44 H 4.094747 2.295675 6.138686 3.359559 2.079120 45 H 3.531315 3.836651 6.740428 2.705854 2.048157 46 H 4.207403 4.672443 5.544580 2.582478 5.136187 47 H 3.481071 4.401195 6.593689 3.918620 5.940822 48 H 4.619244 3.528180 4.881591 3.307370 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480447 6.441938 0.000000 9 N 9.224505 11.339815 7.628575 0.000000 10 C 1.319566 1.359512 5.768323 10.033064 0.000000 11 C 2.201648 1.320678 5.661076 11.375007 2.088874 12 C 2.435536 3.602604 3.348207 10.005482 3.474996 13 C 3.281331 4.363587 2.969772 10.016367 4.256145 14 C 4.615367 5.856761 2.477443 10.048890 5.712123 15 C 5.708742 6.853072 3.164457 10.350807 6.722555 16 C 4.747929 6.427257 1.301709 8.885662 6.007056 17 C 6.097776 8.073999 2.308075 7.753215 7.414873 18 C 5.302753 7.402009 1.381215 6.860040 6.610604 19 C 8.298139 10.464937 6.488033 1.157928 9.188516 20 C 5.691581 7.916892 2.466481 5.385886 6.925884 21 C 6.609040 8.853570 3.731780 4.830894 7.807794 22 C 7.330609 9.584851 4.877066 3.508256 8.428276 23 C 7.241275 9.463662 5.082466 2.596092 8.246536 24 C 6.413773 8.592407 4.250736 3.508548 7.414084 25 C 5.582999 7.776500 2.869318 4.832098 6.709113 26 C 3.968031 4.256247 4.434172 11.372006 4.565714 27 C 4.310796 4.309633 5.216599 11.584924 4.639547 28 C 5.374709 4.839083 6.565064 12.913615 5.453169 29 C 6.067137 5.297851 7.223615 13.977382 6.132117 30 C 5.829054 5.250598 6.683868 13.809284 6.075737 31 C 4.846793 4.747590 5.348163 12.568908 5.340442 32 H 2.099629 2.152039 6.401070 9.770075 1.080738 33 H 3.229956 2.150799 6.133839 12.303136 3.150019 34 H 3.214914 4.976129 1.978417 8.181283 4.337786 35 H 5.108553 6.101358 3.321217 10.943629 6.142851 36 H 6.974125 8.972917 3.350902 7.706312 8.280242 37 H 6.979366 9.173239 4.068967 5.637106 8.202752 38 H 8.164834 10.402361 5.836393 3.487609 9.234800 39 H 6.665343 8.738762 4.893289 3.488195 7.544855 40 H 5.159886 7.246289 2.520733 5.647888 6.256473 41 H 4.110393 4.391711 4.985090 10.808729 4.448975 42 H 7.003640 6.004552 8.298707 14.987663 6.939945 43 H 6.625836 5.928450 7.431464 14.701725 6.849066 44 H 3.264252 3.971086 4.035037 10.905901 4.128828 45 H 2.521538 4.196623 2.733660 9.136810 3.756205 46 H 5.583369 6.871549 2.968411 9.613065 6.584713 47 H 6.623826 7.853595 3.464571 10.531421 7.699814 48 H 6.029630 6.830788 4.169455 11.308850 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339687 1.550137 0.000000 14 C 4.754985 2.547374 1.559963 0.000000 15 C 5.827253 3.914047 2.551046 1.534591 0.000000 16 C 5.435070 2.956863 2.518793 1.506664 2.483359 17 C 7.216298 4.762574 4.810622 3.914175 4.677916 18 C 6.680952 4.355710 4.268602 3.669743 4.344295 19 C 10.414800 8.933274 8.936875 8.922526 9.254907 20 C 7.408276 5.334111 5.287141 4.936554 5.475471 21 C 8.397398 6.367049 6.524176 6.143348 6.765252 22 C 9.284321 7.446929 7.594037 7.342822 7.879597 23 C 9.285481 7.636695 7.628361 7.536950 7.918399 24 C 8.402824 6.804497 6.607796 6.599982 6.859453 25 C 7.418362 5.607364 5.350814 5.237072 5.548805 26 C 3.205113 2.506570 1.523981 2.531171 3.006483 27 C 3.592925 3.568785 2.536968 3.623758 3.675411 28 C 4.221225 4.698800 3.806976 4.768887 4.683796 29 C 4.521293 5.054429 4.348114 5.121329 5.137413 30 C 4.214093 4.367920 3.843129 4.414491 4.679856 31 C 3.558436 3.090518 2.553829 3.112257 3.643507 32 H 3.132476 4.460901 5.181549 6.618760 7.568356 33 H 1.081515 2.856848 3.537770 4.810474 5.840028 34 H 4.349037 2.645335 1.931024 2.509584 3.071828 35 H 4.876853 2.762379 2.165312 1.092980 2.159899 36 H 8.138792 5.719135 5.868578 4.950109 5.679092 37 H 8.632757 6.514268 6.807179 6.304176 7.042529 38 H 10.123212 8.306617 8.554131 8.274255 8.860676 39 H 8.657778 7.269002 6.956977 7.080241 7.202134 40 H 6.865041 5.126926 4.638912 4.612758 4.771656 41 H 3.906398 3.820732 2.739676 3.875076 3.819055 42 H 5.344933 6.099449 5.431050 6.173118 6.106492 43 H 4.867181 5.044432 4.688196 5.085136 5.397047 44 H 2.736024 1.091208 2.188964 2.810538 4.234358 45 H 3.312023 1.091441 2.178588 2.765478 4.189007 46 H 6.001433 4.198233 2.769885 2.164881 1.091995 47 H 6.785697 4.710393 3.502151 2.169638 1.092015 48 H 5.788080 4.239787 2.812118 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939366 3.765108 2.454999 2.421154 25 C 4.155709 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758793 10.319564 6.777483 27 C 4.886739 7.252577 6.585415 10.596384 7.417761 28 C 6.136790 8.537792 7.935464 11.943664 8.799117 29 C 6.574815 8.974341 8.560616 12.967913 9.573780 30 C 5.854499 8.179360 7.946963 12.750284 9.092482 31 C 4.506596 6.813994 6.585669 11.490527 7.752107 32 H 6.802831 8.040636 7.145053 9.018814 7.253681 33 H 5.688111 7.593670 7.199295 11.311496 8.078144 34 H 2.489306 4.244964 3.229117 7.127212 3.829816 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818112 2.734894 2.724664 4.588568 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776287 4.027405 2.685773 4.597580 2.150696 41 H 4.924932 7.180517 6.337260 9.863877 6.984225 42 H 7.639953 10.041085 9.638728 13.992995 10.647194 43 H 6.488304 8.720049 8.631041 13.624666 9.850634 44 H 3.342970 5.069724 4.941469 9.816858 6.063100 45 H 2.571672 3.923357 3.505841 8.053076 4.429522 46 H 2.756886 4.791186 4.174100 8.553887 5.068602 47 H 2.695078 4.494729 4.395842 9.426923 5.581222 48 H 3.437677 5.711744 5.399167 10.229304 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086632 9.048500 7.955361 6.740406 27 C 8.739096 9.657152 9.422627 8.215959 7.123588 28 C 10.121005 11.043040 10.790851 9.565838 8.493944 29 C 10.854806 11.875916 11.752460 10.585750 9.433720 30 C 10.305458 11.423956 11.461795 10.391235 9.153562 31 C 8.942502 10.082150 10.175658 9.154055 7.887085 32 H 8.053711 8.509226 8.218690 7.431083 6.914174 33 H 9.089967 10.064592 10.129355 9.234829 8.168225 34 H 5.155054 6.041607 5.872894 4.756711 3.573796 35 H 6.798204 8.069747 8.394604 7.545755 6.169690 36 H 2.924851 4.245393 5.261187 5.279996 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326803 9.130194 8.761999 7.500255 6.509139 42 H 11.934105 12.945617 12.796042 11.609959 10.478156 43 H 11.013437 12.183990 12.307531 11.286100 10.016410 44 H 7.009692 8.170464 8.489844 7.732962 6.498107 45 H 5.364837 6.456169 6.741686 6.029233 4.846741 46 H 6.425396 7.411065 7.280359 6.125287 4.893892 47 H 6.780576 7.934238 8.075932 7.110762 5.798507 48 H 7.825678 8.926522 8.915932 7.805362 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533418 5.463448 6.245025 7.015360 7.070346 33 H 3.044859 3.539181 3.907206 3.884179 3.429548 34 H 3.199745 3.616811 5.002704 5.884060 5.638978 35 H 2.742982 4.022203 4.969743 5.021730 4.065986 36 H 7.287379 8.326567 9.605337 10.008507 9.167052 37 H 8.326587 9.166236 10.530204 11.147916 10.474850 38 H 10.060565 10.676097 12.062218 12.863701 12.365129 39 H 8.191969 8.270337 9.572085 10.686423 10.632192 40 H 5.930922 6.198298 7.549123 8.540838 8.353760 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746501 3.990504 4.917595 4.969239 4.035034 45 H 3.457248 4.471187 5.688342 6.113785 5.417550 46 H 3.347457 3.694225 4.800330 5.516627 5.289993 47 H 4.007619 4.731017 5.656741 5.990206 5.435516 48 H 2.667860 3.178210 3.938763 4.281080 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376339 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966544 4.925364 0.000000 35 H 2.796666 7.125223 4.720297 3.515150 0.000000 36 H 7.805780 8.861805 8.518108 5.285651 5.201922 37 H 9.093328 8.518684 9.255034 5.684081 6.805461 38 H 11.009714 9.277765 10.904884 7.065648 8.938844 39 H 9.467676 7.466459 9.520749 5.037289 8.088513 40 H 7.143570 6.520072 7.581317 2.783045 5.628320 41 H 3.371842 5.124878 4.128191 3.185749 4.516335 42 H 3.388286 7.773758 4.646193 6.937074 6.028490 43 H 2.134549 7.863609 3.942394 6.556769 4.534122 44 H 2.799699 5.165081 2.694319 3.631153 2.580018 45 H 4.099134 4.604476 3.798629 2.526109 3.094576 46 H 4.288490 7.319810 6.177216 2.624050 3.062932 47 H 4.442075 8.545874 6.759348 3.893950 2.514806 48 H 3.111712 7.776602 5.647123 3.725492 2.483793 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753693 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866621 10.172120 7.449910 5.536326 42 H 11.070719 12.231001 13.937743 11.671627 9.565949 43 H 9.655853 11.097124 13.091945 11.581312 9.260912 44 H 5.955755 7.009166 8.973069 8.261369 6.070412 45 H 4.829086 5.474657 7.277617 6.600990 4.538291 46 H 5.804380 6.861022 8.438276 6.353426 4.009276 47 H 5.388497 6.968866 8.867523 7.527535 5.133052 48 H 6.710698 8.105458 9.918227 8.070875 5.680708 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484827 5.966550 4.506726 0.000000 45 H 4.552398 7.169206 6.066713 1.778070 0.000000 46 H 3.522715 6.479636 6.126787 4.755434 4.377642 47 H 4.895999 6.910692 6.020165 4.915378 4.848560 48 H 3.518299 5.183630 4.622039 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929713608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000004 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000053 -0.000002949 -0.000001263 2 9 -0.000000951 -0.000001344 -0.000000273 3 9 0.000001052 0.000002856 0.000000835 4 8 0.000000530 0.000000663 0.000000262 5 7 -0.000001932 0.000000751 0.000000859 6 7 -0.000001924 0.000001147 0.000000975 7 7 -0.000002935 0.000002196 0.000001920 8 7 0.000000520 -0.000000857 -0.000000546 9 7 0.000001231 0.000001229 0.000000145 10 6 -0.000002646 0.000002383 0.000001661 11 6 -0.000002620 0.000001240 0.000001210 12 6 -0.000001563 -0.000000349 0.000000331 13 6 -0.000000218 0.000000104 0.000000037 14 6 0.000000618 -0.000001098 -0.000000576 15 6 0.000001808 -0.000000775 -0.000000803 16 6 0.000000502 -0.000001639 -0.000000691 17 6 0.000000101 -0.000002628 -0.000001090 18 6 0.000000491 -0.000001490 -0.000000812 19 6 0.000001129 0.000000836 -0.000000045 20 6 0.000000649 -0.000000899 -0.000000585 21 6 0.000000168 -0.000001464 -0.000000578 22 6 0.000000382 -0.000000888 -0.000000494 23 6 0.000001010 0.000000166 -0.000000178 24 6 0.000001323 0.000000751 -0.000000029 25 6 0.000001290 0.000000181 -0.000000298 26 6 -0.000000071 0.000000383 0.000000109 27 6 0.000000601 0.000001405 0.000000413 28 6 0.000000430 0.000001877 0.000000729 29 6 0.000000113 0.000001199 0.000000366 30 6 -0.000000341 0.000000116 0.000000197 31 6 -0.000000556 -0.000000189 0.000000046 32 1 -0.000002815 0.000002943 0.000001985 33 1 -0.000002582 0.000000868 0.000001026 34 1 0.000000504 0.000000603 0.000000066 35 1 0.000000098 -0.000001725 -0.000000764 36 1 0.000000039 -0.000003309 -0.000001362 37 1 -0.000000286 -0.000002275 -0.000000845 38 1 0.000000030 -0.000001293 -0.000000528 39 1 0.000001850 0.000001566 0.000000109 40 1 0.000001545 0.000000565 -0.000000189 41 1 0.000000829 0.000002015 0.000000589 42 1 0.000000103 0.000001479 0.000000613 43 1 -0.000000828 -0.000000458 0.000000048 44 1 -0.000001852 -0.000000907 0.000000144 45 1 -0.000001439 -0.000000532 0.000000178 46 1 0.000002280 -0.000000203 -0.000000716 47 1 0.000002300 -0.000001613 -0.000001337 48 1 0.000001977 -0.000000636 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000076 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 58 72 142 DE= -9.09D-13 DEPred=-5.01D-12 R= 1.82D-01 Trust test= 1.82D-01 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00200 0.00322 0.00403 0.00576 0.00745 Eigenvalues --- 0.00832 0.01014 0.01116 0.01633 0.01660 Eigenvalues --- 0.01758 0.01867 0.01959 0.02033 0.02110 Eigenvalues --- 0.02142 0.02152 0.02159 0.02182 0.02202 Eigenvalues --- 0.02210 0.02214 0.02235 0.02237 0.02252 Eigenvalues --- 0.02269 0.02275 0.02308 0.02407 0.02453 Eigenvalues --- 0.02505 0.02992 0.03559 0.04506 0.04713 Eigenvalues --- 0.05130 0.05280 0.05392 0.05552 0.05651 Eigenvalues --- 0.05673 0.06079 0.06830 0.07105 0.07943 Eigenvalues --- 0.08254 0.08420 0.09008 0.09430 0.12659 Eigenvalues --- 0.14683 0.15300 0.15736 0.15884 0.15949 Eigenvalues --- 0.15966 0.15976 0.15992 0.16003 0.16006 Eigenvalues --- 0.16017 0.16047 0.16418 0.17610 0.18170 Eigenvalues --- 0.19068 0.19963 0.21761 0.21989 0.22134 Eigenvalues --- 0.22554 0.22888 0.23086 0.23581 0.23835 Eigenvalues --- 0.24285 0.24499 0.24654 0.24927 0.24982 Eigenvalues --- 0.25116 0.25190 0.25937 0.26435 0.28042 Eigenvalues --- 0.29224 0.29953 0.30492 0.30951 0.32255 Eigenvalues --- 0.33371 0.34046 0.34470 0.34560 0.34643 Eigenvalues --- 0.34707 0.34747 0.34982 0.35297 0.35428 Eigenvalues --- 0.35487 0.35504 0.35547 0.35594 0.35708 Eigenvalues --- 0.35947 0.36004 0.36155 0.36494 0.38126 Eigenvalues --- 0.38317 0.39705 0.40277 0.42279 0.42584 Eigenvalues --- 0.42875 0.43616 0.45499 0.45838 0.45889 Eigenvalues --- 0.46708 0.47172 0.47351 0.47610 0.48042 Eigenvalues --- 0.48340 0.49819 0.50896 0.51806 0.52869 Eigenvalues --- 0.53770 0.54105 0.54772 0.56061 0.60393 Eigenvalues --- 0.65684 0.68066 1.30208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.12785640D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00222297D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23712 -0.00000 0.00000 -0.00001 -0.00001 1.23711 D6 -0.88268 -0.00000 0.00000 -0.00001 -0.00001 -0.88269 D7 -2.98087 0.00000 0.00000 -0.00000 -0.00000 -2.98088 D8 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08472 0.00000 0.00000 0.00001 0.00001 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07921 -0.00000 0.00000 -0.00001 -0.00001 -3.07922 D13 0.07110 -0.00000 0.00000 -0.00001 -0.00001 0.07109 D14 -1.57196 0.00000 0.00000 0.00002 0.00002 -1.57195 D15 2.57304 0.00000 0.00000 0.00002 0.00002 2.57305 D16 0.52040 0.00000 0.00000 0.00002 0.00002 0.52042 D17 1.49291 0.00000 0.00000 0.00003 0.00003 1.49294 D18 -0.64527 0.00000 0.00000 0.00003 0.00003 -0.64524 D19 -2.69791 0.00000 0.00000 0.00003 0.00003 -2.69788 D20 -0.00318 -0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00000 -0.00000 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14122 0.00000 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-0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.543837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947529 6.664972 2 9 0 -2.011427 10.803173 2.889719 3 9 0 2.350513 9.529315 -0.057326 4 8 0 1.107024 8.410680 4.442312 5 7 0 1.134143 11.170774 5.057470 6 7 0 2.182775 10.901517 5.860775 7 7 0 2.701588 12.555797 4.412611 8 7 0 -0.483076 7.355953 6.490683 9 7 0 3.712696 4.224897 12.039301 10 6 0 3.095467 11.756196 5.439144 11 6 0 1.462058 12.153120 4.199055 12 6 0 -0.086748 10.392969 5.137948 13 6 0 -0.044984 9.172823 4.182740 14 6 0 -1.330250 8.307990 4.366149 15 6 0 -1.303605 7.079410 3.446992 16 6 0 -1.463266 7.860870 5.798778 17 6 0 -2.194700 7.255971 8.035855 18 6 0 -0.876005 7.013149 7.769685 19 6 0 2.938079 4.698204 11.320451 20 6 0 0.107469 6.424421 8.696818 21 6 0 -0.143003 6.371957 10.074297 22 6 0 0.779592 5.803742 10.938390 23 6 0 1.975762 5.285700 10.427641 24 6 0 2.242405 5.340206 9.055304 25 6 0 1.310174 5.907510 8.199266 26 6 0 0.061127 9.664452 2.744143 27 6 0 1.175339 9.353107 1.965869 28 6 0 1.265910 9.842394 0.671857 29 6 0 0.286739 10.640925 0.103434 30 6 0 -0.829751 10.957572 0.870875 31 6 0 -0.920156 10.467495 2.162854 32 1 0 4.075927 11.809000 5.890704 33 1 0 0.774316 12.537274 3.458035 34 1 0 0.973663 7.975161 5.303820 35 1 0 -2.195493 8.928295 4.118796 36 1 0 -2.751214 7.051477 8.938415 37 1 0 -1.057102 6.792492 10.479355 38 1 0 0.584378 5.766259 12.004021 39 1 0 3.171396 4.937458 8.667839 40 1 0 1.505818 5.947215 7.134003 41 1 0 1.965629 8.736277 2.373683 42 1 0 0.400115 11.002525 -0.911412 43 1 0 -1.629006 11.578392 0.483647 44 1 0 -0.935040 11.038169 4.903743 45 1 0 -0.171264 10.052954 6.171626 46 1 0 -0.415692 6.478950 3.655583 47 1 0 -2.191486 6.465249 3.611224 48 1 0 -1.283143 7.386043 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828336 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660498 4.226027 4.800454 0.000000 5 N 5.455307 3.837823 5.507730 2.827945 0.000000 6 N 5.987681 5.140835 6.077417 3.061625 1.348120 7 N 7.641819 5.253894 5.409546 4.441341 2.188839 8 N 2.555507 5.214031 7.458496 2.799409 4.384330 9 N 9.343822 12.639389 13.278584 9.056741 10.180379 10 C 7.260458 5.786899 5.977052 4.017470 2.082112 11 C 6.584021 3.949913 5.078434 3.767105 1.345142 12 C 4.072481 2.987840 5.803190 2.416293 1.449838 13 C 4.022181 2.863013 4.882997 1.405476 2.479375 14 C 2.842633 2.978218 5.882753 2.440626 3.840142 15 C 3.723277 3.831185 5.624488 2.928152 5.027476 16 C 1.734116 4.173757 7.184886 2.957817 4.272181 17 C 1.716956 6.252915 9.556498 5.014807 5.939499 18 C 2.539531 6.282319 8.831966 4.117877 5.355618 19 C 8.188708 11.525862 12.374922 8.027704 9.185493 20 C 3.984514 7.575327 9.555452 4.800537 6.068507 21 C 4.696658 8.645510 10.901207 6.118677 7.058916 22 C 6.071680 9.877509 11.715522 7.007308 7.969689 23 C 6.755360 10.156793 11.317387 6.807670 8.011314 24 C 6.293536 9.271113 10.029973 5.656553 7.155867 25 C 4.977569 7.949329 9.075852 4.519052 6.132195 26 C 5.240838 2.369252 3.620467 2.355764 2.961731 27 C 6.417437 3.621003 2.346359 2.650586 3.586587 28 C 7.575755 4.072216 1.343909 4.036258 4.584273 29 C 7.801878 3.615422 2.349614 4.946991 5.053841 30 C 6.868981 2.344340 3.607707 4.795093 4.629246 31 C 5.549119 1.353472 4.062838 3.679113 3.618501 32 H 8.065833 6.861011 6.599475 4.739282 3.123412 33 H 6.731874 3.330233 4.887737 4.255381 2.134243 34 H 4.165480 4.768259 5.749174 0.974504 3.209109 35 H 2.834442 2.249373 6.202209 3.358453 4.122656 36 H 2.452820 7.156062 10.634409 6.078517 6.864862 37 H 4.417722 8.637063 11.407177 6.614216 7.305322 38 H 6.771089 10.732158 12.757584 8.027800 8.818480 39 H 7.120636 9.729077 9.893812 5.846365 7.485946 40 H 4.918540 7.346106 8.078377 3.670544 5.633444 41 H 6.582490 4.511687 2.585895 2.263281 3.717641 42 H 8.834336 4.505982 2.589182 5.989970 6.016200 43 H 7.291888 2.556637 4.508652 5.761189 5.359198 44 H 4.094731 2.295675 6.138705 3.359560 2.079118 45 H 3.531329 3.836657 6.740430 2.705847 2.048157 46 H 4.207397 4.672453 5.544575 2.582477 5.136193 47 H 3.481069 4.401201 6.593672 3.918619 5.940824 48 H 4.619244 3.528194 4.881570 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480466 6.441959 0.000000 9 N 9.224538 11.339869 7.628577 0.000000 10 C 1.319566 1.359512 5.768349 10.033121 0.000000 11 C 2.201648 1.320678 5.661088 11.375041 2.088874 12 C 2.435537 3.602604 3.348199 10.005477 3.474997 13 C 3.281325 4.363600 2.969771 10.016371 4.256149 14 C 4.615370 5.856768 2.477443 10.048892 5.712129 15 C 5.708740 6.853087 3.164459 10.350812 6.722562 16 C 4.747946 6.427270 1.301709 8.885663 6.007075 17 C 6.097809 8.074013 2.308075 7.753213 7.414904 18 C 5.302781 7.402031 1.381215 6.860040 6.610636 19 C 8.298171 10.464987 6.488034 1.157928 9.188569 20 C 5.691610 7.916922 2.466481 5.385886 6.925923 21 C 6.609079 8.853601 3.731781 4.830893 7.807840 22 C 7.330648 9.584889 4.877067 3.508256 8.428327 23 C 7.241307 9.463705 5.082467 2.596092 8.246585 24 C 6.413794 8.592450 4.250737 3.508548 7.414125 25 C 5.583017 7.776535 2.869319 4.832098 6.709148 26 C 3.968012 4.256253 4.434172 11.372013 4.565703 27 C 4.310777 4.309664 5.216599 11.584937 4.639545 28 C 5.374687 4.839108 6.565065 12.913630 5.453159 29 C 6.067112 5.297852 7.223614 13.977394 6.132095 30 C 5.829028 5.250578 6.683867 13.809290 6.075708 31 C 4.846770 4.747572 5.348162 12.568913 5.340417 32 H 2.099629 2.152039 6.401102 9.770149 1.080738 33 H 3.229957 2.150799 6.133847 12.303163 3.150019 34 H 3.214920 4.976163 1.978422 8.181290 4.337810 35 H 5.108555 6.101352 3.321216 10.943631 6.142850 36 H 6.974161 8.972930 3.350902 7.706308 8.280275 37 H 6.979410 9.173266 4.068968 5.637105 8.202799 38 H 8.164878 10.402399 5.836394 3.487609 9.234854 39 H 6.665357 8.738808 4.893291 3.488196 7.544894 40 H 5.159892 7.246322 2.520734 5.647888 6.256500 41 H 4.110380 4.391764 4.985091 10.808745 4.448988 42 H 7.003614 6.004553 8.298706 14.987676 6.939922 43 H 6.625809 5.928417 7.431462 14.701729 6.849031 44 H 3.264255 3.971078 4.035018 10.905885 4.128826 45 H 2.521545 4.196621 2.733649 9.136794 3.756208 46 H 5.583368 6.871578 2.968411 9.613068 6.584729 47 H 6.623829 7.853608 3.464577 10.531430 7.699824 48 H 6.029617 6.830797 4.169455 11.308853 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339702 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827266 3.914045 2.551046 1.534591 0.000000 16 C 5.435075 2.956860 2.518794 1.506664 2.483359 17 C 7.216299 4.762572 4.810623 3.914175 4.677915 18 C 6.680961 4.355703 4.268602 3.669743 4.344296 19 C 10.414830 8.933268 8.936878 8.922528 9.254911 20 C 7.408291 5.334103 5.287140 4.936554 5.475474 21 C 8.397412 6.367044 6.524178 6.143349 6.765254 22 C 9.284341 7.446924 7.594039 7.342822 7.879599 23 C 9.285506 7.636688 7.628363 7.536952 7.918403 24 C 8.402850 6.804487 6.607796 6.599984 6.859459 25 C 7.418382 5.607353 5.350813 5.237073 5.548811 26 C 3.205128 2.506572 1.523982 2.531170 3.006482 27 C 3.592965 3.568790 2.536969 3.623754 3.675403 28 C 4.221262 4.698806 3.806976 4.768882 4.683787 29 C 4.521308 5.054434 4.348115 5.121326 5.137408 30 C 4.214085 4.367922 3.843129 4.414490 4.679857 31 C 3.558425 3.090519 2.553829 3.112258 3.643510 32 H 3.132476 4.460902 5.181551 6.618768 7.568363 33 H 1.081515 2.856848 3.537793 4.810479 5.840048 34 H 4.349065 2.645332 1.931024 2.509585 3.071829 35 H 4.876844 2.762380 2.165311 1.092980 2.159899 36 H 8.138793 5.719134 5.868580 4.950109 5.679091 37 H 8.632766 6.514265 6.807181 6.304176 7.042529 38 H 10.123231 8.306614 8.554134 8.274255 8.860677 39 H 8.657808 7.268992 6.956977 7.080243 7.202141 40 H 6.865062 5.126912 4.638910 4.612760 4.771664 41 H 3.906454 3.820738 2.739676 3.875070 3.819043 42 H 5.344948 6.099455 5.431051 6.173114 6.106487 43 H 4.867160 5.044433 4.688196 5.085136 5.397049 44 H 2.736015 1.091208 2.188963 2.810529 4.234352 45 H 3.312019 1.091441 2.178587 2.765483 4.189008 46 H 6.001459 4.198232 2.769886 2.164881 1.091995 47 H 6.785705 4.710391 3.502150 2.169639 1.092015 48 H 5.788091 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474245 4.227958 0.000000 21 C 4.715932 3.024265 2.501930 3.721212 1.401048 22 C 5.973089 4.402282 3.774169 2.455046 2.421081 23 C 6.315440 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487239 3.722135 1.400449 26 C 3.861020 6.236325 5.758793 10.319570 6.777484 27 C 4.886738 7.252578 6.585416 10.596395 7.417765 28 C 6.136787 8.537791 7.935464 11.943676 8.799121 29 C 6.574813 8.974339 8.560616 12.967922 9.573782 30 C 5.854497 8.179357 7.946961 12.750289 9.092482 31 C 4.506596 6.813993 6.585667 11.490530 7.752106 32 H 6.802854 8.040678 7.145095 9.018884 7.253732 33 H 5.688110 7.593659 7.199294 11.311520 8.078150 34 H 2.489311 4.244971 3.229123 7.127218 3.829821 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818111 2.734891 2.724664 4.588568 2.160819 38 H 6.861872 5.068418 4.649415 2.673559 3.405615 39 H 6.185300 5.879617 4.636446 2.673580 3.405811 40 H 3.776289 4.027407 2.685775 4.597580 2.150697 41 H 4.924930 7.180518 6.337262 9.863891 6.984230 42 H 7.639950 10.041082 9.638727 13.993005 10.647195 43 H 6.488302 8.720045 8.631038 13.624668 9.850632 44 H 3.342954 5.069704 4.941447 9.816840 6.063078 45 H 2.571675 3.923361 3.505833 8.053059 4.429508 46 H 2.756883 4.791181 4.174098 8.553890 5.068602 47 H 2.695080 4.494732 4.395848 9.426932 5.581230 48 H 3.437678 5.711745 5.399168 10.229306 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038243 9.086636 9.048505 7.955365 6.740408 27 C 8.739101 9.657160 9.422636 8.215966 7.123592 28 C 10.121010 11.043048 10.790861 9.565847 8.493948 29 C 10.854809 11.875921 11.752467 10.585756 9.433723 30 C 10.305458 11.423957 11.461798 10.391238 9.153563 31 C 8.942501 10.082151 10.175659 9.154056 7.887085 32 H 8.053773 8.509293 8.218755 7.431136 6.914219 33 H 9.089969 10.064601 10.129373 9.234852 8.168242 34 H 5.155062 6.041614 5.872900 4.756714 3.573798 35 H 6.798203 8.069747 8.394604 7.545756 6.169690 36 H 2.924848 4.245389 5.261184 5.279994 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145324 1.083807 41 H 8.326811 9.130205 8.762010 7.500264 6.509144 42 H 11.934108 12.945623 12.796049 11.609966 10.478160 43 H 11.013434 12.183988 12.307532 11.286102 10.016410 44 H 7.009671 8.170444 8.489825 7.732942 6.498086 45 H 5.364828 6.456157 6.741668 6.029211 4.846719 46 H 6.425394 7.411065 7.280362 6.125292 4.893895 47 H 6.780582 7.934245 8.075941 7.110774 5.798519 48 H 7.825679 8.926523 8.915934 7.805365 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533403 5.463437 6.245005 7.015329 7.070310 33 H 3.044894 3.539250 3.907278 3.884226 3.429560 34 H 3.199745 3.616811 5.002704 5.884061 5.638978 35 H 2.742979 4.022197 4.969736 5.021724 4.065982 36 H 7.287380 8.326567 9.605336 10.008505 9.167050 37 H 8.326589 9.166242 10.530209 11.147918 10.474849 38 H 10.060569 10.676106 12.062227 12.863707 12.365130 39 H 8.191973 8.270345 9.572095 10.686431 10.632196 40 H 5.930923 6.198301 7.549126 8.540841 8.353761 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746510 3.990518 4.917612 4.969256 4.035047 45 H 3.457250 4.471187 5.688344 6.113790 5.417555 46 H 3.347462 3.694224 4.800329 5.516630 5.290000 47 H 4.007617 4.731007 5.656728 5.990197 5.435513 48 H 2.667856 3.178194 3.938747 4.281072 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376311 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966567 4.925396 0.000000 35 H 2.796665 7.125224 4.720285 3.515152 0.000000 36 H 7.805779 8.861851 8.518092 5.285658 5.201922 37 H 9.093326 8.518747 9.255028 5.684090 6.805460 38 H 11.009715 9.277838 10.904889 7.065656 8.938844 39 H 9.467678 7.466508 9.520780 5.037291 8.088514 40 H 7.143571 6.520105 7.581339 2.783043 5.628322 41 H 3.371842 5.124882 4.128270 3.185748 4.516329 42 H 3.388286 7.773724 4.646240 6.937074 6.028483 43 H 2.134549 7.863568 3.942384 6.556769 4.534119 44 H 2.799707 5.165081 2.694306 3.631146 2.580010 45 H 4.099138 4.604480 3.798624 2.526097 3.094587 46 H 4.288498 7.319824 6.177250 2.624050 3.062932 47 H 4.442075 8.545885 6.759358 3.893954 2.514804 48 H 3.111717 7.776595 5.647145 3.725488 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304687 0.000000 38 H 4.709130 2.464188 0.000000 39 H 6.294410 4.960135 4.302289 0.000000 40 H 4.753694 4.298189 4.959725 2.479196 0.000000 41 H 8.257291 8.866629 10.172132 7.449919 5.536329 42 H 11.070716 12.231003 13.937750 11.671636 9.565952 43 H 9.655849 11.097121 13.091944 11.581315 9.260913 44 H 5.955735 7.009145 8.973050 8.261351 6.070392 45 H 4.829092 5.474655 7.277609 6.600966 4.538266 46 H 5.804374 6.861019 8.438276 6.353432 4.009283 47 H 5.388499 6.968869 8.867528 7.527549 5.133068 48 H 6.710699 8.105458 9.918228 8.070879 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484839 5.966568 4.506737 0.000000 45 H 4.552396 7.169211 6.066719 1.778069 0.000000 46 H 3.522709 6.479638 6.126795 4.755429 4.377638 47 H 4.895986 6.910680 6.020162 4.915369 4.848564 48 H 3.518278 5.183621 4.622045 4.442279 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919151470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000008 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2099 289. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000073 -0.000002975 -0.000001232 2 9 -0.000000962 -0.000001295 -0.000000202 3 9 0.000001057 0.000002899 0.000000926 4 8 0.000000308 0.000001005 0.000000165 5 7 -0.000001892 0.000000702 0.000000854 6 7 -0.000002172 0.000001490 0.000001116 7 7 -0.000002747 0.000002078 0.000001476 8 7 0.000000603 -0.000000940 -0.000000445 9 7 0.000001344 0.000001252 0.000000182 10 6 -0.000002734 0.000002256 0.000001802 11 6 -0.000002523 0.000001282 0.000001344 12 6 -0.000001440 -0.000000301 0.000000229 13 6 0.000000072 0.000000065 -0.000000129 14 6 0.000000378 -0.000001253 -0.000000678 15 6 0.000002012 -0.000000908 -0.000000911 16 6 0.000000458 -0.000001412 -0.000000877 17 6 0.000000262 -0.000002653 -0.000001205 18 6 0.000000450 -0.000001550 -0.000000645 19 6 0.000001071 0.000000774 -0.000000039 20 6 0.000000658 -0.000000970 -0.000000569 21 6 0.000000259 -0.000001416 -0.000000811 22 6 0.000000594 -0.000001001 -0.000000485 23 6 0.000000880 0.000000257 -0.000000219 24 6 0.000001489 0.000000652 0.000000135 25 6 0.000000909 0.000000248 -0.000000193 26 6 -0.000000049 0.000000420 0.000000348 27 6 0.000000434 0.000001575 0.000000417 28 6 0.000000531 0.000001816 0.000000632 29 6 0.000000064 0.000001136 0.000000563 30 6 -0.000000497 0.000000095 0.000000056 31 6 -0.000000417 -0.000000382 0.000000131 32 1 -0.000002817 0.000002932 0.000001980 33 1 -0.000002632 0.000000730 0.000001077 34 1 0.000000496 0.000000489 0.000000172 35 1 0.000000124 -0.000001721 -0.000000769 36 1 0.000000018 -0.000003255 -0.000001387 37 1 -0.000000290 -0.000002267 -0.000000890 38 1 0.000000071 -0.000001283 -0.000000604 39 1 0.000001774 0.000001608 0.000000172 40 1 0.000001502 0.000000592 -0.000000219 41 1 0.000000904 0.000002027 0.000000572 42 1 0.000000126 0.000001534 0.000000567 43 1 -0.000000770 -0.000000452 0.000000021 44 1 -0.000001839 -0.000000853 0.000000082 45 1 -0.000001474 -0.000000606 0.000000204 46 1 0.000002204 -0.000000198 -0.000000724 47 1 0.000002222 -0.000001656 -0.000001281 48 1 0.000001908 -0.000000566 -0.000000713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000064 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 58 72 143 DE= 2.64D-11 DEPred=-2.54D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00199 0.00327 0.00396 0.00541 0.00734 Eigenvalues --- 0.00866 0.00943 0.01118 0.01635 0.01662 Eigenvalues --- 0.01772 0.01873 0.01958 0.02033 0.02110 Eigenvalues --- 0.02139 0.02152 0.02159 0.02183 0.02203 Eigenvalues --- 0.02210 0.02214 0.02234 0.02241 0.02252 Eigenvalues --- 0.02269 0.02277 0.02306 0.02410 0.02455 Eigenvalues --- 0.02504 0.03012 0.03560 0.04506 0.04710 Eigenvalues --- 0.05107 0.05282 0.05422 0.05549 0.05652 Eigenvalues --- 0.05677 0.06075 0.06829 0.07102 0.07993 Eigenvalues --- 0.08212 0.08424 0.09002 0.09413 0.12715 Eigenvalues --- 0.14747 0.15302 0.15732 0.15883 0.15949 Eigenvalues --- 0.15965 0.15976 0.15992 0.16003 0.16007 Eigenvalues --- 0.16018 0.16047 0.16434 0.17606 0.18192 Eigenvalues --- 0.19207 0.19963 0.21715 0.21987 0.22118 Eigenvalues --- 0.22530 0.22884 0.23026 0.23584 0.23859 Eigenvalues --- 0.24287 0.24472 0.24659 0.24922 0.24985 Eigenvalues --- 0.25095 0.25213 0.25930 0.26487 0.28130 Eigenvalues --- 0.29166 0.30045 0.30535 0.30945 0.32334 Eigenvalues --- 0.33386 0.34043 0.34445 0.34561 0.34643 Eigenvalues --- 0.34693 0.34754 0.34989 0.35299 0.35430 Eigenvalues --- 0.35487 0.35506 0.35548 0.35594 0.35723 Eigenvalues --- 0.35979 0.36002 0.36144 0.36495 0.38180 Eigenvalues --- 0.38313 0.39727 0.40202 0.42308 0.42581 Eigenvalues --- 0.42884 0.43618 0.45518 0.45837 0.45896 Eigenvalues --- 0.46713 0.47169 0.47352 0.47617 0.48043 Eigenvalues --- 0.48344 0.49845 0.50932 0.51829 0.53209 Eigenvalues --- 0.54001 0.54527 0.54897 0.56074 0.60404 Eigenvalues --- 0.65865 0.68114 1.30228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.45335477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98516389D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.207073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947527 6.664972 2 9 0 -2.011435 10.803167 2.889714 3 9 0 2.350519 9.529330 -0.057319 4 8 0 1.107019 8.410684 4.442313 5 7 0 1.134141 11.170768 5.057476 6 7 0 2.182761 10.901513 5.860798 7 7 0 2.701608 12.555766 4.412617 8 7 0 -0.483079 7.355952 6.490681 9 7 0 3.712710 4.224916 12.039296 10 6 0 3.095467 11.756176 5.439167 11 6 0 1.462077 12.153099 4.199051 12 6 0 -0.086756 10.392972 5.137945 13 6 0 -0.044989 9.172824 4.182739 14 6 0 -1.330255 8.307990 4.366147 15 6 0 -1.303609 7.079409 3.446990 16 6 0 -1.463269 7.860870 5.798777 17 6 0 -2.194701 7.255970 8.035855 18 6 0 -0.876007 7.013148 7.769684 19 6 0 2.938089 4.698217 11.320446 20 6 0 0.107468 6.424422 8.696816 21 6 0 -0.143001 6.371959 10.074295 22 6 0 0.779598 5.803748 10.938387 23 6 0 1.975768 5.285708 10.427637 24 6 0 2.242408 5.340212 9.055299 25 6 0 1.310174 5.907512 8.199262 26 6 0 0.061123 9.664453 2.744142 27 6 0 1.175338 9.353114 1.965871 28 6 0 1.265911 9.842403 0.671860 29 6 0 0.286739 10.640930 0.103435 30 6 0 -0.829754 10.957571 0.870872 31 6 0 -0.920161 10.467493 2.162851 32 1 0 4.075920 11.808976 5.890738 33 1 0 0.774348 12.537248 3.458016 34 1 0 0.973657 7.975164 5.303820 35 1 0 -2.195499 8.928294 4.118795 36 1 0 -2.751215 7.051477 8.938414 37 1 0 -1.057100 6.792493 10.479354 38 1 0 0.584386 5.766266 12.004019 39 1 0 3.171400 4.937466 8.667833 40 1 0 1.505815 5.947217 7.133999 41 1 0 1.965630 8.736287 2.373687 42 1 0 0.400117 11.002532 -0.911410 43 1 0 -1.629011 11.578389 0.483643 44 1 0 -0.935042 11.038177 4.903731 45 1 0 -0.171282 10.052959 6.171623 46 1 0 -0.415693 6.478952 3.655578 47 1 0 -2.191487 6.465246 3.611225 48 1 0 -1.283152 7.386044 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828336 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660496 4.226026 4.800453 0.000000 5 N 5.455303 3.837834 5.507724 2.827937 0.000000 6 N 5.987665 5.140845 6.077429 3.061625 1.348120 7 N 7.641817 5.253915 5.409520 4.441318 2.188839 8 N 2.555507 5.214031 7.458495 2.799407 4.384324 9 N 9.343823 12.639386 13.278572 9.056734 10.180358 10 C 7.260446 5.786915 5.977052 4.017457 2.082112 11 C 6.584025 3.949933 5.078404 3.767083 1.345142 12 C 4.072482 2.987841 5.803185 2.416293 1.449838 13 C 4.022180 2.863013 4.882996 1.405475 2.479373 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723277 3.831181 5.624495 2.928154 5.027475 16 C 1.734116 4.173757 7.184887 2.957816 4.272177 17 C 1.716956 6.252916 9.556498 5.014804 5.939493 18 C 2.539531 6.282320 8.831965 4.117875 5.355611 19 C 8.188708 11.525859 12.374911 8.027698 9.185474 20 C 3.984514 7.575328 9.555449 4.800534 6.068497 21 C 4.696658 8.645510 10.901203 6.118673 7.058904 22 C 6.071681 9.877509 11.715516 7.007303 7.969675 23 C 6.755360 10.156792 11.317379 6.807665 8.011298 24 C 6.293536 9.271111 10.029966 5.656549 7.155853 25 C 4.977569 7.949329 9.075848 4.519049 6.132183 26 C 5.240838 2.369252 3.620467 2.355763 2.961733 27 C 6.417438 3.621003 2.346359 2.650586 3.586584 28 C 7.575757 4.072216 1.343909 4.036258 4.584271 29 C 7.801880 3.615422 2.349614 4.946991 5.053844 30 C 6.868982 2.344340 3.607707 4.795093 4.629253 31 C 5.549120 1.353472 4.062838 3.679113 3.618509 32 H 8.065816 6.861028 6.599484 4.739272 3.123412 33 H 6.731885 3.330254 4.887685 4.255354 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209101 35 H 2.834442 2.249371 6.202214 3.358453 4.122658 36 H 2.452820 7.156062 10.634410 6.078515 6.864855 37 H 4.417723 8.637065 11.407174 6.614213 7.305312 38 H 6.771090 10.732158 12.757576 8.027795 8.818466 39 H 7.120635 9.729074 9.893803 5.846360 7.485930 40 H 4.918539 7.346105 8.078374 3.670542 5.633434 41 H 6.582492 4.511688 2.585894 2.263281 3.717633 42 H 8.834339 4.505982 2.589182 5.989970 6.016203 43 H 7.291890 2.556638 4.508652 5.761188 5.359208 44 H 4.094743 2.295673 6.138693 3.359559 2.079119 45 H 3.531322 3.836652 6.740429 2.705852 2.048157 46 H 4.207400 4.672448 5.544578 2.582478 5.136189 47 H 3.481069 4.401199 6.593683 3.918619 5.940823 48 H 4.619243 3.528187 4.881582 3.307367 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480452 6.441944 0.000000 9 N 9.224507 11.339824 7.628576 0.000000 10 C 1.319566 1.359512 5.768331 10.033074 0.000000 11 C 2.201648 1.320678 5.661079 11.375011 2.088874 12 C 2.435536 3.602604 3.348202 10.005474 3.474997 13 C 3.281328 4.363592 2.969771 10.016366 4.256147 14 C 4.615368 5.856764 2.477443 10.048890 5.712125 15 C 5.708740 6.853079 3.164458 10.350812 6.722558 16 C 4.747935 6.427262 1.301709 8.885663 6.007063 17 C 6.097789 8.074004 2.308075 7.753215 7.414885 18 C 5.302761 7.402016 1.381215 6.860040 6.610615 19 C 8.298141 10.464946 6.488033 1.157928 9.188525 20 C 5.691588 7.916900 2.466481 5.385886 6.925895 21 C 6.609053 8.853579 3.731780 4.830893 7.807809 22 C 7.330619 9.584860 4.877067 3.508256 8.428290 23 C 7.241279 9.463670 5.082466 2.596092 8.246546 24 C 6.413771 8.592414 4.250736 3.508548 7.414089 25 C 5.582997 7.776506 2.869318 4.832098 6.709118 26 C 3.968023 4.256250 4.434172 11.372006 4.565710 27 C 4.310788 4.309646 5.216599 11.584928 4.639546 28 C 5.374700 4.839094 6.565065 12.913620 5.453166 29 C 6.067127 5.297853 7.223614 13.977385 6.132109 30 C 5.829043 5.250591 6.683868 13.809284 6.075726 31 C 4.846783 4.747583 5.348162 12.568907 5.340432 32 H 2.099629 2.152039 6.401080 9.770089 1.080738 33 H 3.229956 2.150800 6.133841 12.303137 3.150019 34 H 3.214914 4.976141 1.978419 8.181284 4.337794 35 H 5.108553 6.101356 3.321216 10.943629 6.142851 36 H 6.974139 8.972922 3.350902 7.706311 8.280254 37 H 6.979383 9.173249 4.068968 5.637105 8.202770 38 H 8.164847 10.402371 5.836393 3.487609 9.234816 39 H 6.665336 8.738767 4.893289 3.488195 7.544856 40 H 5.159878 7.246293 2.520733 5.647888 6.256473 41 H 4.110388 4.391733 4.985091 10.808735 4.448981 42 H 7.003629 6.004554 8.298706 14.987666 6.939937 43 H 6.625825 5.928437 7.431463 14.701723 6.849052 44 H 3.264253 3.971082 4.035029 10.905889 4.128827 45 H 2.521541 4.196622 2.733654 9.136798 3.756206 46 H 5.583368 6.871561 2.968413 9.613070 6.584719 47 H 6.623827 7.853601 3.464575 10.531429 7.699818 48 H 6.029624 6.830792 4.169456 11.308854 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339693 1.550136 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827258 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956862 2.518794 1.506664 2.483359 17 C 7.216298 4.762573 4.810623 3.914175 4.677916 18 C 6.680954 4.355706 4.268602 3.669743 4.344296 19 C 10.414803 8.933266 8.936874 8.922527 9.254911 20 C 7.408278 5.334105 5.287140 4.936554 5.475474 21 C 8.397401 6.367045 6.524177 6.143349 6.765254 22 C 9.284324 7.446924 7.594037 7.342822 7.879599 23 C 9.285484 7.636688 7.628360 7.536951 7.918403 24 C 8.402826 6.804488 6.607794 6.599983 6.859459 25 C 7.418363 5.607355 5.350812 5.237073 5.548810 26 C 3.205119 2.506571 1.523981 2.531171 3.006483 27 C 3.592942 3.568787 2.536968 3.623756 3.675408 28 C 4.221241 4.698802 3.806976 4.768885 4.683793 29 C 4.521299 5.054430 4.348114 5.121327 5.137411 30 C 4.214090 4.367920 3.843129 4.414491 4.679857 31 C 3.558432 3.090518 2.553829 3.112257 3.643509 32 H 3.132476 4.460901 5.181550 6.618763 7.568358 33 H 1.081515 2.856847 3.537779 4.810476 5.840037 34 H 4.349047 2.645333 1.931024 2.509585 3.071829 35 H 4.876850 2.762380 2.165311 1.092980 2.159899 36 H 8.138792 5.719135 5.868579 4.950109 5.679092 37 H 8.632760 6.514267 6.807180 6.304176 7.042530 38 H 10.123216 8.306613 8.554132 8.274255 8.860678 39 H 8.657779 7.268991 6.956974 7.080242 7.202140 40 H 6.865042 5.126915 4.638909 4.612759 4.771662 41 H 3.906421 3.820734 2.739676 3.875074 3.819050 42 H 5.344940 6.099451 5.431050 6.173116 6.106491 43 H 4.867173 5.044432 4.688196 5.085136 5.397049 44 H 2.736020 1.091208 2.188964 2.810536 4.234357 45 H 3.312021 1.091441 2.178588 2.765480 4.189008 46 H 6.001443 4.198233 2.769886 2.164881 1.091995 47 H 6.785701 4.710392 3.502151 2.169638 1.092015 48 H 5.788085 4.239787 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758793 10.319565 6.777483 27 C 4.886738 7.252577 6.585415 10.596387 7.417763 28 C 6.136789 8.537792 7.935464 11.943667 8.799119 29 C 6.574814 8.974340 8.560616 12.967915 9.573780 30 C 5.854498 8.179358 7.946962 12.750284 9.092481 31 C 4.506596 6.813993 6.585667 11.490525 7.752106 32 H 6.802839 8.040652 7.145067 9.018829 7.253696 33 H 5.688111 7.593665 7.199293 11.311497 8.078143 34 H 2.489308 4.244967 3.229119 7.127212 3.829818 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818112 2.734892 2.724664 4.588568 2.160818 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776288 4.027406 2.685774 4.597580 2.150696 41 H 4.924931 7.180518 6.337261 9.863882 6.984228 42 H 7.639952 10.041083 9.638727 13.992998 10.647194 43 H 6.488303 8.720047 8.631039 13.624664 9.850632 44 H 3.342964 5.069717 4.941460 9.816846 6.063090 45 H 2.571673 3.923358 3.505836 8.053063 4.429513 46 H 2.756885 4.791184 4.174101 8.553892 5.068604 47 H 2.695079 4.494730 4.395846 9.426931 5.581227 48 H 3.437677 5.711744 5.399168 10.229307 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086633 9.048500 7.955361 6.740405 27 C 8.739098 9.657155 9.422630 8.215961 7.123589 28 C 10.121007 11.043043 10.790854 9.565841 8.493945 29 C 10.854807 11.875918 11.752462 10.585751 9.433720 30 C 10.305457 11.423955 11.461794 10.391234 9.153561 31 C 8.942501 10.082149 10.175656 9.154053 7.887083 32 H 8.053732 8.509246 8.218705 7.431091 6.914182 33 H 9.089965 10.064591 10.129356 9.234831 8.168226 34 H 5.155057 6.041610 5.872895 4.756710 3.573795 35 H 6.798203 8.069747 8.394604 7.545755 6.169690 36 H 2.924850 4.245392 5.261187 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326808 9.130199 8.762003 7.500258 6.509141 42 H 11.934106 12.945619 12.796044 11.609961 10.478157 43 H 11.013435 12.183988 12.307530 11.286099 10.016409 44 H 7.009682 8.170453 8.489832 7.732949 6.498095 45 H 5.364831 6.456161 6.741674 6.029218 4.846727 46 H 6.425397 7.411067 7.280364 6.125293 4.893897 47 H 6.780580 7.934243 8.075939 7.110771 5.798515 48 H 7.825679 8.926524 8.915935 7.805366 6.523538 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463444 6.245018 7.015348 7.070332 33 H 3.044873 3.539209 3.907235 3.884198 3.429553 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969740 5.021727 4.065984 36 H 7.287379 8.326567 9.605336 10.008506 9.167051 37 H 8.326588 9.166239 10.530207 11.147917 10.474850 38 H 10.060566 10.676100 12.062221 12.863702 12.365128 39 H 8.191968 8.270338 9.572088 10.686425 10.632191 40 H 5.930921 6.198298 7.549123 8.540838 8.353759 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990509 4.917601 4.969245 4.035038 45 H 3.457249 4.471187 5.688343 6.113787 5.417551 46 H 3.347459 3.694225 4.800330 5.516628 5.289996 47 H 4.007619 4.731013 5.656736 5.990203 5.435516 48 H 2.667859 3.178204 3.938756 4.281077 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376328 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966551 4.925376 0.000000 35 H 2.796665 7.125223 4.720293 3.515151 0.000000 36 H 7.805779 8.861823 8.518101 5.285654 5.201922 37 H 9.093327 8.518708 9.255030 5.684086 6.805461 38 H 11.009713 9.277788 10.904882 7.065651 8.938844 39 H 9.467674 7.466462 9.520752 5.037287 8.088513 40 H 7.143568 6.520073 7.581319 2.783041 5.628321 41 H 3.371842 5.124880 4.128223 3.185749 4.516333 42 H 3.388286 7.773745 4.646212 6.937074 6.028487 43 H 2.134549 7.863593 3.942390 6.556769 4.534121 44 H 2.799701 5.165081 2.694312 3.631150 2.580016 45 H 4.099135 4.604478 3.798626 2.526104 3.094580 46 H 4.288494 7.319815 6.177230 2.624051 3.062932 47 H 4.442075 8.545878 6.759353 3.893952 2.514805 48 H 3.111715 7.776599 5.647132 3.725491 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753694 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866626 10.172126 7.449912 5.536326 42 H 11.070717 12.231002 13.937745 11.671629 9.565949 43 H 9.655850 11.097122 13.091943 11.581311 9.260911 44 H 5.955748 7.009158 8.973059 8.261355 6.070400 45 H 4.829088 5.474656 7.277611 6.600974 4.538275 46 H 5.804378 6.861022 8.438278 6.353433 4.009283 47 H 5.388497 6.968867 8.867527 7.527546 5.133063 48 H 6.710698 8.105459 9.918229 8.070880 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966556 4.506729 0.000000 45 H 4.552398 7.169207 6.066715 1.778070 0.000000 46 H 3.522713 6.479637 6.126792 4.755432 4.377641 47 H 4.895993 6.910688 6.020165 4.915376 4.848561 48 H 3.518291 5.183627 4.622042 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927436124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000007 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3449. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 -0.000002950 -0.000001252 2 9 -0.000000955 -0.000001339 -0.000000273 3 9 0.000001044 0.000002864 0.000000866 4 8 0.000000491 0.000000724 0.000000259 5 7 -0.000001957 0.000000828 0.000000775 6 7 -0.000001892 0.000001172 0.000001118 7 7 -0.000003068 0.000002173 0.000001815 8 7 0.000000581 -0.000000877 -0.000000535 9 7 0.000001204 0.000001241 0.000000115 10 6 -0.000002639 0.000002318 0.000001652 11 6 -0.000002526 0.000001314 0.000001203 12 6 -0.000001523 -0.000000378 0.000000302 13 6 -0.000000178 0.000000027 0.000000060 14 6 0.000000585 -0.000001096 -0.000000593 15 6 0.000001816 -0.000000802 -0.000000833 16 6 0.000000457 -0.000001575 -0.000000718 17 6 0.000000139 -0.000002626 -0.000001113 18 6 0.000000472 -0.000001505 -0.000000771 19 6 0.000001397 0.000000662 0.000000204 20 6 0.000000648 -0.000000903 -0.000000544 21 6 0.000000160 -0.000001427 -0.000000669 22 6 0.000000189 -0.000000796 -0.000000426 23 6 0.000000911 0.000000225 -0.000000263 24 6 0.000001365 0.000000751 -0.000000268 25 6 0.000001223 0.000000198 -0.000000294 26 6 -0.000000065 0.000000386 0.000000127 27 6 0.000000589 0.000001430 0.000000427 28 6 0.000000474 0.000001876 0.000000675 29 6 0.000000086 0.000001189 0.000000406 30 6 -0.000000378 0.000000100 0.000000197 31 6 -0.000000550 -0.000000189 0.000000010 32 1 -0.000002806 0.000002932 0.000001994 33 1 -0.000002563 0.000000839 0.000001090 34 1 0.000000501 0.000000592 0.000000063 35 1 0.000000115 -0.000001736 -0.000000757 36 1 0.000000038 -0.000003308 -0.000001366 37 1 -0.000000254 -0.000002283 -0.000000853 38 1 0.000000053 -0.000001302 -0.000000497 39 1 0.000001866 0.000001543 0.000000130 40 1 0.000001537 0.000000557 -0.000000171 41 1 0.000000840 0.000002020 0.000000596 42 1 0.000000110 0.000001485 0.000000602 43 1 -0.000000819 -0.000000465 0.000000047 44 1 -0.000001864 -0.000000890 0.000000145 45 1 -0.000001454 -0.000000553 0.000000191 46 1 0.000002284 -0.000000206 -0.000000712 47 1 0.000002297 -0.000001616 -0.000001327 48 1 0.000001966 -0.000000626 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000069 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 58 72 144 DE= -2.86D-11 DEPred=-8.21D-12 R= 3.49D+00 Trust test= 3.49D+00 RLast= 4.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00200 0.00320 0.00400 0.00589 0.00750 Eigenvalues --- 0.00799 0.01023 0.01120 0.01637 0.01660 Eigenvalues --- 0.01761 0.01868 0.01957 0.02033 0.02110 Eigenvalues --- 0.02145 0.02153 0.02161 0.02181 0.02202 Eigenvalues --- 0.02210 0.02214 0.02235 0.02238 0.02251 Eigenvalues --- 0.02269 0.02275 0.02308 0.02407 0.02453 Eigenvalues --- 0.02504 0.03002 0.03563 0.04504 0.04708 Eigenvalues --- 0.05138 0.05289 0.05392 0.05549 0.05650 Eigenvalues --- 0.05673 0.06071 0.06831 0.07100 0.07961 Eigenvalues --- 0.08299 0.08419 0.09003 0.09427 0.12628 Eigenvalues --- 0.14716 0.15269 0.15750 0.15886 0.15949 Eigenvalues --- 0.15968 0.15976 0.15993 0.16003 0.16007 Eigenvalues --- 0.16018 0.16048 0.16424 0.17595 0.18189 Eigenvalues --- 0.19086 0.19909 0.21755 0.21990 0.22134 Eigenvalues --- 0.22575 0.22893 0.23088 0.23584 0.23834 Eigenvalues --- 0.24302 0.24520 0.24658 0.24935 0.24979 Eigenvalues --- 0.25110 0.25212 0.25934 0.26442 0.28129 Eigenvalues --- 0.29254 0.29984 0.30499 0.30936 0.32329 Eigenvalues --- 0.33379 0.34064 0.34495 0.34561 0.34643 Eigenvalues --- 0.34744 0.34790 0.34997 0.35295 0.35437 Eigenvalues --- 0.35487 0.35504 0.35546 0.35594 0.35715 Eigenvalues --- 0.35957 0.36010 0.36162 0.36651 0.38077 Eigenvalues --- 0.38379 0.39724 0.40393 0.42262 0.42595 Eigenvalues --- 0.42884 0.43616 0.45509 0.45837 0.45879 Eigenvalues --- 0.46708 0.47168 0.47363 0.47617 0.48042 Eigenvalues --- 0.48343 0.49824 0.50887 0.51796 0.53123 Eigenvalues --- 0.53937 0.54214 0.54773 0.56065 0.60395 Eigenvalues --- 0.65788 0.68131 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-7.89389753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00057308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 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D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01954 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.957243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947533 6.664973 2 9 0 -2.011423 10.803174 2.889721 3 9 0 2.350514 9.529311 -0.057326 4 8 0 1.107028 8.410680 4.442313 5 7 0 1.134141 11.170779 5.057467 6 7 0 2.182784 10.901522 5.860759 7 7 0 2.701571 12.555817 4.412604 8 7 0 -0.483075 7.355952 6.490684 9 7 0 3.712688 4.224883 12.039303 10 6 0 3.095467 11.756209 5.439125 11 6 0 1.462042 12.153135 4.199057 12 6 0 -0.086745 10.392968 5.137950 13 6 0 -0.044980 9.172823 4.182742 14 6 0 -1.330247 8.307990 4.366150 15 6 0 -1.303600 7.079409 3.446993 16 6 0 -1.463264 7.860871 5.798779 17 6 0 -2.194698 7.255974 8.035857 18 6 0 -0.876004 7.013149 7.769686 19 6 0 2.938073 4.698193 11.320453 20 6 0 0.107468 6.424419 8.696819 21 6 0 -0.143003 6.371959 10.074298 22 6 0 0.779591 5.803742 10.938391 23 6 0 1.975757 5.285693 10.427643 24 6 0 2.242400 5.340195 9.055305 25 6 0 1.310171 5.907502 8.199267 26 6 0 0.061130 9.664452 2.744145 27 6 0 1.175342 9.353106 1.965870 28 6 0 1.265912 9.842392 0.671858 29 6 0 0.286741 10.640922 0.103434 30 6 0 -0.829748 10.957570 0.870875 31 6 0 -0.920152 10.467495 2.162855 32 1 0 4.075930 11.809014 5.890675 33 1 0 0.774290 12.537292 3.458048 34 1 0 0.973666 7.975161 5.303821 35 1 0 -2.195489 8.928295 4.118796 36 1 0 -2.751212 7.051480 8.938416 37 1 0 -1.057099 6.792500 10.479356 38 1 0 0.584378 5.766262 12.004024 39 1 0 3.171389 4.937441 8.667840 40 1 0 1.505813 5.947204 7.134004 41 1 0 1.965631 8.736276 2.373685 42 1 0 0.400117 11.002521 -0.911412 43 1 0 -1.629004 11.578391 0.483648 44 1 0 -0.935041 11.038164 4.903750 45 1 0 -0.171254 10.052951 6.171628 46 1 0 -0.415686 6.478950 3.655586 47 1 0 -2.191480 6.465248 3.611226 48 1 0 -1.283137 7.386042 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828334 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660499 4.226028 4.800453 0.000000 5 N 5.455306 3.837816 5.507731 2.827949 0.000000 6 N 5.987688 5.140828 6.077403 3.061622 1.348120 7 N 7.641817 5.253879 5.409552 4.441352 2.188839 8 N 2.555507 5.214032 7.458495 2.799410 4.384336 9 N 9.343822 12.639392 13.278589 9.056744 10.180394 10 C 7.260464 5.786887 5.977040 4.017473 2.082112 11 C 6.584015 3.949900 5.078448 3.767117 1.345142 12 C 4.072478 2.987840 5.803192 2.416293 1.449838 13 C 4.022180 2.863014 4.882997 1.405476 2.479375 14 C 2.842633 2.978219 5.882752 2.440626 3.840142 15 C 3.723279 3.831187 5.624485 2.928152 5.027477 16 C 1.734116 4.173757 7.184885 2.957818 4.272183 17 C 1.716956 6.252914 9.556497 5.014808 5.939501 18 C 2.539531 6.282319 8.831966 4.117878 5.355624 19 C 8.188708 11.525864 12.374925 8.027707 9.185507 20 C 3.984514 7.575328 9.555453 4.800539 6.068515 21 C 4.696657 8.645508 10.901207 6.118677 7.058921 22 C 6.071680 9.877509 11.715523 7.007309 7.969697 23 C 6.755359 10.156795 11.317390 6.807672 8.011326 24 C 6.293536 9.271115 10.029976 5.656557 7.155883 25 C 4.977569 7.949332 9.075855 4.519056 6.132209 26 C 5.240837 2.369253 3.620467 2.355764 2.961728 27 C 6.417436 3.621004 2.346359 2.650586 3.586587 28 C 7.575753 4.072216 1.343909 4.036258 4.584272 29 C 7.801876 3.615422 2.349614 4.946991 5.053838 30 C 6.868979 2.344340 3.607707 4.795093 4.629241 31 C 5.549117 1.353472 4.062838 3.679114 3.618495 32 H 8.065842 6.860999 6.599456 4.739283 3.123412 33 H 6.731862 3.330218 4.887769 4.255398 2.134243 34 H 4.165480 4.768259 5.749173 0.974503 3.209115 35 H 2.834442 2.249373 6.202207 3.358453 4.122654 36 H 2.452820 7.156061 10.634408 6.078518 6.864864 37 H 4.417722 8.637060 11.407175 6.614215 7.305323 38 H 6.771089 10.732157 12.757584 8.027800 8.818486 39 H 7.120635 9.729081 9.893817 5.846370 7.485965 40 H 4.918540 7.346111 8.078381 3.670551 5.633461 41 H 6.582489 4.511688 2.585895 2.263280 3.717644 42 H 8.834334 4.505982 2.589182 5.989970 6.016197 43 H 7.291885 2.556637 4.508652 5.761189 5.359192 44 H 4.094719 2.295677 6.138713 3.359560 2.079118 45 H 3.531330 3.836662 6.740430 2.705843 2.048158 46 H 4.207399 4.672455 5.544572 2.582476 5.136195 47 H 3.481072 4.401204 6.593669 3.918618 5.940825 48 H 4.619246 3.528198 4.881566 3.307361 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480477 6.441970 0.000000 9 N 9.224561 11.339901 7.628577 0.000000 10 C 1.319566 1.359512 5.768362 10.033154 0.000000 11 C 2.201648 1.320678 5.661095 11.375062 2.088874 12 C 2.435537 3.602603 3.348199 10.005481 3.474997 13 C 3.281322 4.363603 2.969771 10.016373 4.256147 14 C 4.615371 5.856769 2.477443 10.048892 5.712130 15 C 5.708738 6.853090 3.164457 10.350809 6.722562 16 C 4.747953 6.427274 1.301709 8.885664 6.007082 17 C 6.097821 8.074017 2.308075 7.753213 7.414916 18 C 5.302794 7.402041 1.381215 6.860040 6.610651 19 C 8.298193 10.465016 6.488035 1.157928 9.188600 20 C 5.691627 7.916938 2.466481 5.385886 6.925943 21 C 6.609095 8.853614 3.731780 4.830894 7.807859 22 C 7.330666 9.584906 4.877067 3.508256 8.428350 23 C 7.241327 9.463731 5.082467 2.596092 8.246614 24 C 6.413816 8.592480 4.250737 3.508549 7.414156 25 C 5.583038 7.776561 2.869319 4.832098 6.709176 26 C 3.968002 4.256251 4.434173 11.372016 4.565694 27 C 4.310765 4.309668 5.216599 11.584941 4.639535 28 C 5.374673 4.839109 6.565065 12.913634 5.453147 29 C 6.067098 5.297846 7.223614 13.977398 6.132080 30 C 5.829016 5.250566 6.683867 13.809293 6.075693 31 C 4.846760 4.747561 5.348162 12.568916 5.340405 32 H 2.099629 2.152039 6.401117 9.770190 1.080738 33 H 3.229957 2.150799 6.133851 12.303181 3.150019 34 H 3.214924 4.976176 1.978423 8.181293 4.337819 35 H 5.108555 6.101348 3.321216 10.943632 6.142848 36 H 6.974174 8.972934 3.350902 7.706307 8.280288 37 H 6.979423 9.173272 4.068967 5.637106 8.202813 38 H 8.164894 10.402414 5.836393 3.487609 9.234876 39 H 6.665381 8.738844 4.893292 3.488196 7.544929 40 H 5.159914 7.246352 2.520735 5.647889 6.256529 41 H 4.110369 4.391775 4.985091 10.808749 4.448983 42 H 7.003600 6.004546 8.298706 14.987680 6.939906 43 H 6.625798 5.928401 7.431462 14.701732 6.849014 44 H 3.264256 3.971076 4.035012 10.905884 4.128827 45 H 2.521548 4.196621 2.733649 9.136794 3.756210 46 H 5.583366 6.871585 2.968409 9.613065 6.584730 47 H 6.623829 7.853610 3.464575 10.531426 7.699824 48 H 6.029613 6.830798 4.169454 11.308851 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339706 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827270 3.914045 2.551046 1.534591 0.000000 16 C 5.435076 2.956859 2.518794 1.506664 2.483359 17 C 7.216298 4.762569 4.810623 3.914175 4.677916 18 C 6.680965 4.355702 4.268602 3.669743 4.344295 19 C 10.414850 8.933271 8.936880 8.922528 9.254909 20 C 7.408300 5.334103 5.287141 4.936554 5.475473 21 C 8.397417 6.367041 6.524177 6.143348 6.765253 22 C 9.284350 7.446923 7.594039 7.342822 7.879598 23 C 9.285523 7.636689 7.628364 7.536952 7.918401 24 C 8.402871 6.804491 6.607799 6.599984 6.859456 25 C 7.418401 5.607356 5.350816 5.237073 5.548808 26 C 3.205131 2.506573 1.523982 2.531170 3.006482 27 C 3.592977 3.568791 2.536969 3.623753 3.675402 28 C 4.221272 4.698808 3.806976 4.768881 4.683785 29 C 4.521310 5.054436 4.348115 5.121324 5.137407 30 C 4.214080 4.367924 3.843129 4.414489 4.679857 31 C 3.558419 3.090520 2.553829 3.112257 3.643511 32 H 3.132476 4.460902 5.181548 6.618768 7.568361 33 H 1.081515 2.856847 3.537801 4.810480 5.840054 34 H 4.349078 2.645332 1.931024 2.509585 3.071827 35 H 4.876840 2.762381 2.165311 1.092980 2.159899 36 H 8.138790 5.719132 5.868579 4.950109 5.679092 37 H 8.632765 6.514260 6.807178 6.304174 7.042529 38 H 10.123238 8.306611 8.554133 8.274255 8.860676 39 H 8.657835 7.268998 6.956981 7.080244 7.202138 40 H 6.865086 5.126919 4.638914 4.612761 4.771660 41 H 3.906471 3.820739 2.739675 3.875069 3.819041 42 H 5.344951 6.099457 5.431051 6.173112 6.106485 43 H 4.867151 5.044435 4.688196 5.085135 5.397050 44 H 2.736011 1.091208 2.188963 2.810525 4.234350 45 H 3.312018 1.091441 2.178586 2.765485 4.189009 46 H 6.001466 4.198231 2.769886 2.164881 1.091995 47 H 6.785707 4.710391 3.502150 2.169639 1.092015 48 H 5.788094 4.239787 2.812116 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737129 6.608793 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024265 2.501930 3.721212 1.401048 22 C 5.973089 4.402281 3.774169 2.455047 2.421081 23 C 6.315440 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155711 3.758881 2.487239 3.722135 1.400449 26 C 3.861020 6.236325 5.758793 10.319573 6.777485 27 C 4.886737 7.252577 6.585416 10.596398 7.417765 28 C 6.136787 8.537790 7.935464 11.943679 8.799122 29 C 6.574812 8.974338 8.560615 12.967926 9.573782 30 C 5.854496 8.179356 7.946961 12.750292 9.092482 31 C 4.506596 6.813992 6.585667 11.490532 7.752107 32 H 6.802863 8.040694 7.145114 9.018923 7.253757 33 H 5.688109 7.593652 7.199295 11.311536 8.078155 34 H 2.489312 4.244972 3.229124 7.127220 3.829822 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601517 2.936602 37 H 4.818110 2.734891 2.724664 4.588568 2.160819 38 H 6.861871 5.068418 4.649415 2.673559 3.405615 39 H 6.185301 5.879616 4.636446 2.673580 3.405812 40 H 3.776290 4.027407 2.685775 4.597581 2.150697 41 H 4.924929 7.180517 6.337262 9.863894 6.984231 42 H 7.639949 10.041081 9.638726 13.993009 10.647196 43 H 6.488301 8.720044 8.631037 13.624671 9.850632 44 H 3.342946 5.069693 4.941439 9.816838 6.063072 45 H 2.571676 3.923360 3.505832 8.053058 4.429506 46 H 2.756883 4.791182 4.174097 8.553887 5.068600 47 H 2.695080 4.494732 4.395847 9.426928 5.581227 48 H 3.437678 5.711745 5.399167 10.229304 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038242 9.086636 9.048507 7.955368 6.740411 27 C 8.739101 9.657161 9.422639 8.215970 7.123595 28 C 10.121010 11.043048 10.790863 9.565850 8.493951 29 C 10.854808 11.875922 11.752469 10.585759 9.433726 30 C 10.305457 11.423957 11.461800 10.391241 9.153566 31 C 8.942500 10.082150 10.175661 9.154059 7.887087 32 H 8.053798 8.509324 8.218790 7.431173 6.914251 33 H 9.089968 10.064605 10.129386 9.234871 8.168258 34 H 5.155062 6.041615 5.872902 4.756718 3.573802 35 H 6.798203 8.069747 8.394605 7.545756 6.169691 36 H 2.924848 4.245389 5.261183 5.279993 4.283674 37 H 1.084665 2.135833 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156818 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145324 1.083807 41 H 8.326811 9.130206 8.762013 7.500268 6.509147 42 H 11.934107 12.945623 12.796052 11.609969 10.478163 43 H 11.013433 12.183988 12.307534 11.286105 10.016412 44 H 7.009662 8.170437 8.489821 7.732942 6.498085 45 H 5.364824 6.456153 6.741667 6.029211 4.846719 46 H 6.425393 7.411063 7.280359 6.125288 4.893892 47 H 6.780580 7.934243 8.075937 7.110769 5.798514 48 H 7.825678 8.926522 8.915932 7.805363 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533391 5.463423 6.244987 7.015308 7.070291 33 H 3.044907 3.539276 3.907305 3.884244 3.429565 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742978 4.022195 4.969734 5.021722 4.065981 36 H 7.287379 8.326566 9.605335 10.008504 9.167048 37 H 8.326587 9.166240 10.530207 11.147915 10.474846 38 H 10.060568 10.676105 12.062227 12.863706 12.365130 39 H 8.191978 8.270351 9.572100 10.686437 10.632201 40 H 5.930928 6.198306 7.549131 8.540845 8.353765 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746514 3.990524 4.917620 4.969264 4.035054 45 H 3.457250 4.471186 5.688344 6.113792 5.417558 46 H 3.347462 3.694223 4.800327 5.516629 5.290000 47 H 4.007617 4.731005 5.656726 5.990195 5.435512 48 H 2.667857 3.178193 3.938744 4.281070 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376296 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966575 4.925410 0.000000 35 H 2.796664 7.125223 4.720279 3.515152 0.000000 36 H 7.805777 8.861869 8.518082 5.285659 5.201922 37 H 9.093324 8.518767 9.255020 5.684089 6.805459 38 H 11.009714 9.277867 10.904890 7.065657 8.938844 39 H 9.467683 7.466548 9.520806 5.037296 8.088516 40 H 7.143575 6.520136 7.581361 2.783049 5.628323 41 H 3.371842 5.124871 4.128300 3.185748 4.516327 42 H 3.388286 7.773701 4.646258 6.937074 6.028481 43 H 2.134549 7.863549 3.942380 6.556769 4.534117 44 H 2.799713 5.165081 2.694300 3.631145 2.580006 45 H 4.099141 4.604483 3.798621 2.526093 3.094592 46 H 4.288499 7.319824 6.177262 2.624048 3.062932 47 H 4.442075 8.545885 6.759362 3.893953 2.514805 48 H 3.111719 7.776589 5.647154 3.725487 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304688 0.000000 38 H 4.709129 2.464188 0.000000 39 H 6.294408 4.960136 4.302289 0.000000 40 H 4.753693 4.298189 4.959725 2.479196 0.000000 41 H 8.257291 8.866627 10.172132 7.449925 5.536334 42 H 11.070714 12.231000 13.937749 11.671641 9.565956 43 H 9.655847 11.097118 13.091943 11.581320 9.260917 44 H 5.955724 7.009133 8.973042 8.261353 6.070394 45 H 4.829091 5.474649 7.277604 6.600968 4.538269 46 H 5.804375 6.861018 8.438274 6.353428 4.009278 47 H 5.388499 6.968869 8.867527 7.527543 5.133061 48 H 6.710699 8.105458 9.918227 8.070876 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484844 5.966577 4.506743 0.000000 45 H 4.552394 7.169213 6.066722 1.778069 0.000000 46 H 3.522707 6.479637 6.126796 4.755426 4.377637 47 H 4.895983 6.910678 6.020162 4.915366 4.848566 48 H 3.518276 5.183619 4.622045 4.442279 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722492 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8915997722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000010 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2742. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2742. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000077 -0.000002982 -0.000001253 2 9 -0.000000909 -0.000001316 -0.000000187 3 9 0.000001107 0.000002897 0.000000892 4 8 0.000000297 0.000000941 0.000000170 5 7 -0.000001777 0.000000689 0.000000857 6 7 -0.000002221 0.000001486 0.000001015 7 7 -0.000002620 0.000002025 0.000001363 8 7 0.000000557 -0.000000947 -0.000000421 9 7 0.000001350 0.000001278 0.000000180 10 6 -0.000002825 0.000002312 0.000001934 11 6 -0.000002560 0.000001302 0.000001453 12 6 -0.000001528 -0.000000376 0.000000252 13 6 0.000000066 0.000000181 -0.000000220 14 6 0.000000346 -0.000001302 -0.000000690 15 6 0.000002079 -0.000000868 -0.000000885 16 6 0.000000516 -0.000001407 -0.000000903 17 6 0.000000259 -0.000002663 -0.000001212 18 6 0.000000464 -0.000001549 -0.000000633 19 6 0.000001001 0.000000787 -0.000000090 20 6 0.000000690 -0.000000994 -0.000000583 21 6 0.000000278 -0.000001422 -0.000000837 22 6 0.000000734 -0.000001079 -0.000000508 23 6 0.000000851 0.000000282 -0.000000254 24 6 0.000001523 0.000000621 0.000000320 25 6 0.000000816 0.000000279 -0.000000178 26 6 -0.000000110 0.000000422 0.000000377 27 6 0.000000450 0.000001594 0.000000382 28 6 0.000000474 0.000001805 0.000000741 29 6 0.000000078 0.000001146 0.000000528 30 6 -0.000000488 0.000000093 0.000000036 31 6 -0.000000426 -0.000000401 0.000000242 32 1 -0.000002818 0.000002951 0.000001966 33 1 -0.000002646 0.000000708 0.000001040 34 1 0.000000512 0.000000485 0.000000182 35 1 0.000000116 -0.000001710 -0.000000777 36 1 0.000000026 -0.000003243 -0.000001385 37 1 -0.000000306 -0.000002264 -0.000000897 38 1 0.000000082 -0.000001288 -0.000000627 39 1 0.000001751 0.000001627 0.000000180 40 1 0.000001494 0.000000607 -0.000000233 41 1 0.000000906 0.000002029 0.000000553 42 1 0.000000115 0.000001538 0.000000568 43 1 -0.000000765 -0.000000451 0.000000010 44 1 -0.000001837 -0.000000817 0.000000028 45 1 -0.000001462 -0.000000585 0.000000205 46 1 0.000002185 -0.000000200 -0.000000729 47 1 0.000002195 -0.000001667 -0.000001279 48 1 0.000001903 -0.000000555 -0.000000696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003243 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000094 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 51 58 72 145 DE= -4.05D-11 DEPred=-1.96D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00199 0.00308 0.00408 0.00552 0.00732 Eigenvalues --- 0.00824 0.00946 0.01038 0.01534 0.01659 Eigenvalues --- 0.01783 0.01864 0.01954 0.02031 0.02110 Eigenvalues --- 0.02142 0.02152 0.02160 0.02182 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02243 0.02254 Eigenvalues --- 0.02268 0.02277 0.02303 0.02413 0.02428 Eigenvalues --- 0.02498 0.03031 0.03560 0.04501 0.04694 Eigenvalues --- 0.05109 0.05212 0.05379 0.05550 0.05643 Eigenvalues --- 0.05657 0.06067 0.06827 0.07103 0.07973 Eigenvalues --- 0.08133 0.08408 0.08979 0.09387 0.12695 Eigenvalues --- 0.14770 0.15264 0.15740 0.15884 0.15950 Eigenvalues --- 0.15960 0.15976 0.15992 0.16003 0.16006 Eigenvalues --- 0.16018 0.16048 0.16453 0.17618 0.18206 Eigenvalues --- 0.19211 0.19943 0.21705 0.21954 0.22047 Eigenvalues --- 0.22475 0.22868 0.23011 0.23594 0.23865 Eigenvalues --- 0.24298 0.24489 0.24668 0.24914 0.24981 Eigenvalues --- 0.25075 0.25249 0.25925 0.26479 0.28118 Eigenvalues --- 0.29170 0.30039 0.30552 0.30917 0.32496 Eigenvalues --- 0.33382 0.34029 0.34419 0.34561 0.34644 Eigenvalues --- 0.34686 0.34779 0.35012 0.35302 0.35432 Eigenvalues --- 0.35487 0.35504 0.35547 0.35593 0.35733 Eigenvalues --- 0.35999 0.36030 0.36141 0.36506 0.38179 Eigenvalues --- 0.38317 0.39697 0.40267 0.42295 0.42586 Eigenvalues --- 0.42895 0.43621 0.45519 0.45833 0.45888 Eigenvalues --- 0.46717 0.47149 0.47304 0.47616 0.48040 Eigenvalues --- 0.48299 0.49849 0.50711 0.51817 0.53284 Eigenvalues --- 0.54021 0.54813 0.55456 0.56126 0.60403 Eigenvalues --- 0.66091 0.68256 1.30228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.33659069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99039530D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92874 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14196 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23711 0.00000 0.00000 0.00000 0.00000 1.23711 D6 -0.88269 -0.00000 0.00000 0.00000 0.00000 -0.88269 D7 -2.98088 -0.00000 0.00000 0.00000 0.00000 -2.98088 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 -0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 0.00001 0.00001 -3.07922 D13 0.07109 -0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57194 -0.00000 0.00000 -0.00002 -0.00002 -1.57195 D15 2.57306 -0.00000 0.00000 -0.00001 -0.00001 2.57305 D16 0.52043 -0.00000 0.00000 -0.00002 -0.00002 0.52041 D17 1.49295 -0.00000 0.00000 -0.00002 -0.00002 1.49293 D18 -0.64523 -0.00000 0.00000 -0.00002 -0.00002 -0.64525 D19 -2.69787 -0.00000 0.00000 -0.00002 -0.00002 -2.69789 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D28 0.01258 -0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14122 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-0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.711163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947528 6.664971 2 9 0 -2.011434 10.803168 2.889716 3 9 0 2.350518 9.529329 -0.057321 4 8 0 1.107020 8.410682 4.442312 5 7 0 1.134142 11.170767 5.057475 6 7 0 2.182764 10.901510 5.860794 7 7 0 2.701605 12.555770 4.412618 8 7 0 -0.483079 7.355951 6.490680 9 7 0 3.712709 4.224916 12.039297 10 6 0 3.095467 11.756177 5.439164 11 6 0 1.462074 12.153102 4.199054 12 6 0 -0.086755 10.392970 5.137945 13 6 0 -0.044988 9.172823 4.182739 14 6 0 -1.330255 8.307989 4.366147 15 6 0 -1.303609 7.079408 3.446990 16 6 0 -1.463269 7.860869 5.798777 17 6 0 -2.194701 7.255971 8.035854 18 6 0 -0.876007 7.013148 7.769683 19 6 0 2.938088 4.698218 11.320447 20 6 0 0.107468 6.424422 8.696816 21 6 0 -0.143001 6.371959 10.074295 22 6 0 0.779597 5.803748 10.938387 23 6 0 1.975767 5.285708 10.427638 24 6 0 2.242408 5.340212 9.055300 25 6 0 1.310174 5.907512 8.199263 26 6 0 0.061123 9.664453 2.744143 27 6 0 1.175338 9.353113 1.965870 28 6 0 1.265911 9.842402 0.671860 29 6 0 0.286738 10.640930 0.103436 30 6 0 -0.829754 10.957572 0.870873 31 6 0 -0.920160 10.467493 2.162852 32 1 0 4.075922 11.808976 5.890732 33 1 0 0.774342 12.537253 3.458023 34 1 0 0.973658 7.975162 5.303819 35 1 0 -2.195498 8.928293 4.118795 36 1 0 -2.751215 7.051478 8.938414 37 1 0 -1.057100 6.792493 10.479353 38 1 0 0.584385 5.766266 12.004019 39 1 0 3.171399 4.937466 8.667834 40 1 0 1.505815 5.947216 7.134000 41 1 0 1.965630 8.736286 2.373686 42 1 0 0.400117 11.002532 -0.911410 43 1 0 -1.629010 11.578391 0.483644 44 1 0 -0.935041 11.038175 4.903732 45 1 0 -0.171279 10.052957 6.171623 46 1 0 -0.415693 6.478951 3.655578 47 1 0 -2.191488 6.465246 3.611224 48 1 0 -1.283150 7.386043 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828335 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226026 4.800453 0.000000 5 N 5.455303 3.837832 5.507725 2.827938 0.000000 6 N 5.987667 5.140843 6.077425 3.061624 1.348120 7 N 7.641816 5.253911 5.409525 4.441322 2.188839 8 N 2.555507 5.214031 7.458496 2.799408 4.384324 9 N 9.343823 12.639385 13.278574 9.056734 10.180358 10 C 7.260447 5.786912 5.977051 4.017459 2.082112 11 C 6.584023 3.949929 5.078410 3.767088 1.345142 12 C 4.072481 2.987839 5.803185 2.416293 1.449838 13 C 4.022180 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882756 2.440626 3.840141 15 C 3.723278 3.831182 5.624495 2.928154 5.027476 16 C 1.734116 4.173756 7.184887 2.957816 4.272177 17 C 1.716956 6.252914 9.556498 5.014805 5.939492 18 C 2.539531 6.282319 8.831966 4.117875 5.355611 19 C 8.188709 11.525858 12.374913 8.027698 9.185474 20 C 3.984514 7.575327 9.555450 4.800535 6.068497 21 C 4.696658 8.645509 10.901204 6.118674 7.058904 22 C 6.071681 9.877508 11.715517 7.007303 7.969675 23 C 6.755361 10.156791 11.317381 6.807665 8.011298 24 C 6.293536 9.271110 10.029967 5.656549 7.155853 25 C 4.977569 7.949328 9.075850 4.519050 6.132183 26 C 5.240838 2.369252 3.620467 2.355763 2.961733 27 C 6.417438 3.621003 2.346359 2.650586 3.586584 28 C 7.575756 4.072216 1.343909 4.036258 4.584271 29 C 7.801879 3.615422 2.349614 4.946991 5.053843 30 C 6.868981 2.344341 3.607707 4.795093 4.629252 31 C 5.549119 1.353472 4.062838 3.679113 3.618507 32 H 8.065818 6.861024 6.599481 4.739273 3.123412 33 H 6.731881 3.330250 4.887697 4.255360 2.134242 34 H 4.165477 4.768258 5.749174 0.974504 3.209102 35 H 2.834441 2.249371 6.202213 3.358453 4.122658 36 H 2.452819 7.156061 10.634410 6.078515 6.864854 37 H 4.417723 8.637063 11.407175 6.614213 7.305312 38 H 6.771090 10.732156 12.757578 8.027795 8.818466 39 H 7.120635 9.729073 9.893805 5.846360 7.485930 40 H 4.918539 7.346104 8.078375 3.670542 5.633434 41 H 6.582491 4.511688 2.585894 2.263282 3.717634 42 H 8.834338 4.505982 2.589182 5.989970 6.016202 43 H 7.291889 2.556638 4.508652 5.761188 5.359206 44 H 4.094740 2.295672 6.138694 3.359559 2.079119 45 H 3.531321 3.836652 6.740429 2.705851 2.048157 46 H 4.207400 4.672450 5.544579 2.582478 5.136190 47 H 3.481069 4.401200 6.593682 3.918619 5.940823 48 H 4.619243 3.528189 4.881581 3.307366 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480453 6.441946 0.000000 9 N 9.224508 11.339828 7.628576 0.000000 10 C 1.319566 1.359512 5.768333 10.033077 0.000000 11 C 2.201648 1.320678 5.661080 11.375012 2.088874 12 C 2.435536 3.602604 3.348201 10.005473 3.474997 13 C 3.281327 4.363594 2.969771 10.016366 4.256147 14 C 4.615368 5.856765 2.477443 10.048891 5.712126 15 C 5.708739 6.853081 3.164459 10.350812 6.722559 16 C 4.747936 6.427263 1.301709 8.885663 6.007064 17 C 6.097790 8.074004 2.308075 7.753215 7.414887 18 C 5.302763 7.402017 1.381215 6.860040 6.610617 19 C 8.298142 10.464949 6.488033 1.157928 9.188528 20 C 5.691590 7.916902 2.466481 5.385886 6.925897 21 C 6.609055 8.853581 3.731780 4.830894 7.807812 22 C 7.330622 9.584862 4.877067 3.508256 8.428293 23 C 7.241281 9.463673 5.082466 2.596092 8.246549 24 C 6.413771 8.592418 4.250736 3.508548 7.414092 25 C 5.582998 7.776509 2.869318 4.832098 6.709121 26 C 3.968020 4.256251 4.434172 11.372007 4.565708 27 C 4.310785 4.309650 5.216599 11.584929 4.639545 28 C 5.374697 4.839097 6.565065 12.913621 5.453164 29 C 6.067123 5.297853 7.223614 13.977386 6.132106 30 C 5.829040 5.250590 6.683867 13.809284 6.075723 31 C 4.846780 4.747582 5.348162 12.568907 5.340430 32 H 2.099629 2.152039 6.401083 9.770094 1.080738 33 H 3.229956 2.150800 6.133841 12.303138 3.150019 34 H 3.214914 4.976145 1.978419 8.181284 4.337796 35 H 5.108554 6.101356 3.321216 10.943629 6.142851 36 H 6.974141 8.972921 3.350902 7.706312 8.280256 37 H 6.979386 9.173250 4.068968 5.637106 8.202773 38 H 8.164849 10.402373 5.836393 3.487609 9.234820 39 H 6.665336 8.738772 4.893289 3.488195 7.544859 40 H 5.159878 7.246297 2.520733 5.647888 6.256476 41 H 4.110385 4.391739 4.985092 10.808736 4.448981 42 H 7.003626 6.004554 8.298706 14.987667 6.939934 43 H 6.625822 5.928434 7.431463 14.701723 6.849048 44 H 3.264253 3.971081 4.035027 10.905887 4.128827 45 H 2.521543 4.196622 2.733652 9.136795 3.756207 46 H 5.583367 6.871565 2.968413 9.613070 6.584721 47 H 6.623826 7.853603 3.464575 10.531431 7.699818 48 H 6.029622 6.830794 4.169456 11.308854 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518793 1.506664 2.483359 17 C 7.216296 4.762571 4.810622 3.914175 4.677916 18 C 6.680954 4.355705 4.268601 3.669743 4.344297 19 C 10.414805 8.933265 8.936874 8.922527 9.254912 20 C 7.408279 5.334104 5.287140 4.936554 5.475475 21 C 8.397400 6.367044 6.524176 6.143349 6.765254 22 C 9.284324 7.446923 7.594037 7.342822 7.879600 23 C 9.285485 7.636686 7.628360 7.536951 7.918403 24 C 8.402828 6.804486 6.607794 6.599983 6.859459 25 C 7.418365 5.607353 5.350812 5.237073 5.548811 26 C 3.205122 2.506571 1.523981 2.531171 3.006483 27 C 3.592947 3.568787 2.536968 3.623756 3.675408 28 C 4.221246 4.698803 3.806976 4.768884 4.683792 29 C 4.521302 5.054430 4.348114 5.121327 5.137412 30 C 4.214090 4.367920 3.843129 4.414491 4.679857 31 C 3.558432 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460901 5.181549 6.618763 7.568358 33 H 1.081515 2.856847 3.537783 4.810477 5.840040 34 H 4.349051 2.645333 1.931024 2.509585 3.071829 35 H 4.876850 2.762380 2.165311 1.092980 2.159899 36 H 8.138790 5.719133 5.868578 4.950109 5.679092 37 H 8.632759 6.514265 6.807180 6.304176 7.042530 38 H 10.123215 8.306612 8.554132 8.274255 8.860678 39 H 8.657782 7.268990 6.956973 7.080242 7.202141 40 H 6.865045 5.126913 4.638908 4.612759 4.771662 41 H 3.906428 3.820735 2.739676 3.875073 3.819050 42 H 5.344942 6.099451 5.431050 6.173115 6.106491 43 H 4.867172 5.044431 4.688196 5.085136 5.397050 44 H 2.736018 1.091208 2.188964 2.810535 4.234356 45 H 3.312020 1.091441 2.178588 2.765480 4.189008 46 H 6.001448 4.198233 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502151 2.169638 1.092015 48 H 5.788088 4.239787 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758792 10.319565 6.777483 27 C 4.886738 7.252577 6.585416 10.596388 7.417763 28 C 6.136788 8.537791 7.935464 11.943669 8.799119 29 C 6.574814 8.974339 8.560615 12.967916 9.573780 30 C 5.854497 8.179357 7.946961 12.750284 9.092481 31 C 4.506596 6.813992 6.585667 11.490525 7.752105 32 H 6.802841 8.040655 7.145070 9.018833 7.253700 33 H 5.688110 7.593662 7.199292 11.311498 8.078142 34 H 2.489309 4.244968 3.229120 7.127213 3.829818 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818112 2.734892 2.724664 4.588568 2.160818 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776288 4.027406 2.685774 4.597580 2.150696 41 H 4.924931 7.180518 6.337262 9.863884 6.984229 42 H 7.639951 10.041082 9.638727 13.992998 10.647194 43 H 6.488302 8.720046 8.631038 13.624664 9.850632 44 H 3.342963 5.069714 4.941457 9.816843 6.063087 45 H 2.571672 3.923357 3.505834 8.053061 4.429511 46 H 2.756885 4.791184 4.174101 8.553892 5.068604 47 H 2.695079 4.494731 4.395847 9.426932 5.581228 48 H 3.437677 5.711745 5.399168 10.229308 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086632 9.048501 7.955361 6.740406 27 C 8.739099 9.657156 9.422631 8.215962 7.123590 28 C 10.121007 11.043044 10.790855 9.565842 8.493946 29 C 10.854807 11.875918 11.752462 10.585751 9.433721 30 C 10.305457 11.423955 11.461794 10.391234 9.153561 31 C 8.942500 10.082148 10.175656 9.154053 7.887083 32 H 8.053736 8.509251 8.218710 7.431095 6.914185 33 H 9.089963 10.064590 10.129356 9.234832 8.168227 34 H 5.155058 6.041610 5.872895 4.756710 3.573795 35 H 6.798203 8.069747 8.394604 7.545755 6.169690 36 H 2.924850 4.245392 5.261187 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326809 9.130200 8.762005 7.500259 6.509142 42 H 11.934106 12.945619 12.796044 11.609962 10.478158 43 H 11.013434 12.183987 12.307529 11.286099 10.016408 44 H 7.009680 8.170451 8.489830 7.732947 6.498093 45 H 5.364829 6.456159 6.741671 6.029216 4.846725 46 H 6.425397 7.411068 7.280364 6.125294 4.893897 47 H 6.780581 7.934245 8.075940 7.110773 5.798517 48 H 7.825679 8.926524 8.915935 7.805366 6.523538 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533409 5.463442 6.245015 7.015344 7.070328 33 H 3.044879 3.539219 3.907246 3.884206 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287378 8.326566 9.605336 10.008505 9.167049 37 H 8.326588 9.166240 10.530207 11.147916 10.474849 38 H 10.060565 10.676101 12.062222 12.863702 12.365128 39 H 8.191968 8.270340 9.572089 10.686426 10.632191 40 H 5.930921 6.198299 7.549124 8.540839 8.353759 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969245 4.035038 45 H 3.457249 4.471187 5.688343 6.113787 5.417551 46 H 3.347461 3.694226 4.800331 5.516630 5.289998 47 H 4.007619 4.731013 5.656735 5.990202 5.435516 48 H 2.667859 3.178203 3.938756 4.281077 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966553 4.925380 0.000000 35 H 2.796665 7.125223 4.720292 3.515151 0.000000 36 H 7.805777 8.861826 8.518096 5.285655 5.201922 37 H 9.093326 8.518713 9.255027 5.684086 6.805461 38 H 11.009712 9.277793 10.904880 7.065652 8.938844 39 H 9.467674 7.466466 9.520755 5.037287 8.088513 40 H 7.143568 6.520076 7.581322 2.783040 5.628321 41 H 3.371842 5.124878 4.128233 3.185749 4.516332 42 H 3.388286 7.773740 4.646219 6.937074 6.028486 43 H 2.134549 7.863588 3.942391 6.556769 4.534120 44 H 2.799701 5.165081 2.694309 3.631150 2.580015 45 H 4.099135 4.604479 3.798625 2.526103 3.094581 46 H 4.288495 7.319816 6.177236 2.624051 3.062932 47 H 4.442076 8.545878 6.759355 3.893952 2.514805 48 H 3.111716 7.776597 5.647137 3.725490 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753694 4.298188 4.959724 2.479196 0.000000 41 H 8.257291 8.866627 10.172127 7.449913 5.536328 42 H 11.070716 12.231001 13.937745 11.671630 9.565950 43 H 9.655849 11.097121 13.091942 11.581311 9.260911 44 H 5.955745 7.009156 8.973057 8.261353 6.070398 45 H 4.829086 5.474655 7.277609 6.600971 4.538273 46 H 5.804378 6.861022 8.438279 6.353433 4.009283 47 H 5.388498 6.968868 8.867528 7.527547 5.133064 48 H 6.710698 8.105459 9.918229 8.070880 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966556 4.506729 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522713 6.479639 6.126793 4.755432 4.377641 47 H 4.895993 6.910687 6.020165 4.915375 4.848562 48 H 3.518289 5.183627 4.622044 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927119017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000010 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 3036 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1137. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3087 1622. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000096 -0.000002940 -0.000001249 2 9 -0.000000974 -0.000001342 -0.000000291 3 9 0.000001039 0.000002864 0.000000864 4 8 0.000000525 0.000000709 0.000000280 5 7 -0.000002010 0.000000889 0.000000748 6 7 -0.000001812 0.000001103 0.000001154 7 7 -0.000003182 0.000002189 0.000001887 8 7 0.000000589 -0.000000861 -0.000000621 9 7 0.000001230 0.000001195 0.000000146 10 6 -0.000002595 0.000002312 0.000001601 11 6 -0.000002493 0.000001309 0.000001141 12 6 -0.000001544 -0.000000382 0.000000321 13 6 -0.000000197 0.000000002 0.000000100 14 6 0.000000617 -0.000001073 -0.000000553 15 6 0.000001778 -0.000000792 -0.000000819 16 6 0.000000424 -0.000001588 -0.000000696 17 6 0.000000071 -0.000002610 -0.000001101 18 6 0.000000439 -0.000001500 -0.000000764 19 6 0.000001139 0.000000850 -0.000000043 20 6 0.000000643 -0.000000891 -0.000000547 21 6 0.000000154 -0.000001433 -0.000000540 22 6 0.000000320 -0.000000839 -0.000000484 23 6 0.000001042 0.000000139 -0.000000151 24 6 0.000001310 0.000000743 -0.000000122 25 6 0.000001373 0.000000129 -0.000000320 26 6 -0.000000044 0.000000403 0.000000098 27 6 0.000000612 0.000001412 0.000000437 28 6 0.000000463 0.000001882 0.000000662 29 6 0.000000091 0.000001199 0.000000389 30 6 -0.000000366 0.000000097 0.000000225 31 6 -0.000000556 -0.000000170 -0.000000035 32 1 -0.000002804 0.000002923 0.000001991 33 1 -0.000002543 0.000000845 0.000001104 34 1 0.000000490 0.000000617 0.000000042 35 1 0.000000113 -0.000001743 -0.000000756 36 1 0.000000043 -0.000003319 -0.000001356 37 1 -0.000000265 -0.000002264 -0.000000850 38 1 0.000000028 -0.000001282 -0.000000518 39 1 0.000001842 0.000001544 0.000000102 40 1 0.000001534 0.000000550 -0.000000188 41 1 0.000000830 0.000002026 0.000000601 42 1 0.000000108 0.000001476 0.000000607 43 1 -0.000000830 -0.000000470 0.000000049 44 1 -0.000001866 -0.000000912 0.000000167 45 1 -0.000001446 -0.000000541 0.000000194 46 1 0.000002295 -0.000000203 -0.000000716 47 1 0.000002317 -0.000001608 -0.000001334 48 1 0.000001973 -0.000000641 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000082 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 58 72 146 DE= 7.28D-11 DEPred=-1.71D-11 R=-4.25D+00 Trust test=-4.25D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00199 0.00297 0.00401 0.00595 0.00721 Eigenvalues --- 0.00761 0.01028 0.01043 0.01538 0.01659 Eigenvalues --- 0.01763 0.01855 0.01950 0.02033 0.02111 Eigenvalues --- 0.02146 0.02154 0.02162 0.02181 0.02203 Eigenvalues --- 0.02210 0.02213 0.02234 0.02239 0.02252 Eigenvalues --- 0.02268 0.02275 0.02302 0.02411 0.02426 Eigenvalues --- 0.02498 0.03015 0.03558 0.04497 0.04704 Eigenvalues --- 0.05118 0.05282 0.05344 0.05550 0.05650 Eigenvalues --- 0.05659 0.06058 0.06831 0.07079 0.07954 Eigenvalues --- 0.08253 0.08419 0.08974 0.09408 0.12589 Eigenvalues --- 0.14731 0.15265 0.15768 0.15883 0.15950 Eigenvalues --- 0.15958 0.15976 0.15992 0.16003 0.16007 Eigenvalues --- 0.16017 0.16050 0.16440 0.17589 0.18199 Eigenvalues --- 0.19074 0.19885 0.21737 0.21954 0.22087 Eigenvalues --- 0.22530 0.22883 0.23110 0.23594 0.23835 Eigenvalues --- 0.24306 0.24543 0.24669 0.24941 0.24976 Eigenvalues --- 0.25114 0.25244 0.25940 0.26460 0.28160 Eigenvalues --- 0.29296 0.30021 0.30501 0.30918 0.32445 Eigenvalues --- 0.33346 0.34061 0.34479 0.34561 0.34644 Eigenvalues --- 0.34718 0.34798 0.35013 0.35302 0.35429 Eigenvalues --- 0.35488 0.35501 0.35545 0.35594 0.35718 Eigenvalues --- 0.35988 0.36016 0.36159 0.36547 0.38223 Eigenvalues --- 0.38295 0.39666 0.40485 0.42279 0.42613 Eigenvalues --- 0.42893 0.43620 0.45498 0.45834 0.45884 Eigenvalues --- 0.46711 0.47157 0.47384 0.47613 0.48042 Eigenvalues --- 0.48295 0.49826 0.50708 0.51718 0.53298 Eigenvalues --- 0.54029 0.54648 0.54918 0.56066 0.60394 Eigenvalues --- 0.65952 0.68280 1.30203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.20241014D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99374770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85971 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.372585D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947539 6.664976 2 9 0 -2.011420 10.803174 2.889720 3 9 0 2.350520 9.529309 -0.057322 4 8 0 1.107032 8.410682 4.442317 5 7 0 1.134136 11.170787 5.057465 6 7 0 2.182791 10.901527 5.860741 7 7 0 2.701550 12.555839 4.412595 8 7 0 -0.483074 7.355948 6.490684 9 7 0 3.712680 4.224868 12.039303 10 6 0 3.095464 11.756223 5.439102 11 6 0 1.462020 12.153152 4.199060 12 6 0 -0.086744 10.392968 5.137955 13 6 0 -0.044977 9.172823 4.182745 14 6 0 -1.330243 8.307989 4.366150 15 6 0 -1.303593 7.079407 3.446995 16 6 0 -1.463262 7.860870 5.798780 17 6 0 -2.194697 7.255979 8.035859 18 6 0 -0.876004 7.013149 7.769687 19 6 0 2.938066 4.698182 11.320452 20 6 0 0.107467 6.424416 8.696820 21 6 0 -0.142999 6.371967 10.074300 22 6 0 0.779593 5.803747 10.938393 23 6 0 1.975753 5.285684 10.427643 24 6 0 2.242391 5.340175 9.055304 25 6 0 1.310164 5.907485 8.199266 26 6 0 0.061135 9.664453 2.744147 27 6 0 1.175346 9.353106 1.965873 28 6 0 1.265917 9.842390 0.671861 29 6 0 0.286746 10.640920 0.103436 30 6 0 -0.829743 10.957569 0.870876 31 6 0 -0.920148 10.467494 2.162856 32 1 0 4.075933 11.809028 5.890640 33 1 0 0.774256 12.537313 3.458064 34 1 0 0.973669 7.975160 5.303823 35 1 0 -2.195486 8.928292 4.118795 36 1 0 -2.751211 7.051487 8.938419 37 1 0 -1.057090 6.792519 10.479359 38 1 0 0.584384 5.766276 12.004027 39 1 0 3.171375 4.937411 8.667838 40 1 0 1.505802 5.947179 7.134002 41 1 0 1.965636 8.736276 2.373690 42 1 0 0.400122 11.002517 -0.911411 43 1 0 -1.628999 11.578388 0.483648 44 1 0 -0.935046 11.038158 4.903760 45 1 0 -0.171246 10.052948 6.171632 46 1 0 -0.415678 6.478951 3.655588 47 1 0 -2.191471 6.465244 3.611227 48 1 0 -1.283130 7.386038 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660498 4.226028 4.800453 0.000000 5 N 5.455301 3.837809 5.507731 2.827954 0.000000 6 N 5.987694 5.140821 6.077383 3.061617 1.348121 7 N 7.641812 5.253863 5.409553 4.441363 2.188839 8 N 2.555508 5.214033 7.458494 2.799412 4.384345 9 N 9.343821 12.639394 13.278588 9.056745 10.180409 10 C 7.260467 5.786875 5.977021 4.017473 2.082112 11 C 6.584005 3.949886 5.078462 3.767131 1.345143 12 C 4.072472 2.987843 5.803194 2.416293 1.449838 13 C 4.022178 2.863015 4.882997 1.405476 2.479376 14 C 2.842634 2.978220 5.882750 2.440626 3.840142 15 C 3.723283 3.831190 5.624482 2.928152 5.027478 16 C 1.734116 4.173758 7.184884 2.957819 4.272186 17 C 1.716956 6.252913 9.556495 5.014807 5.939502 18 C 2.539531 6.282319 8.831964 4.117878 5.355629 19 C 8.188706 11.525866 12.374925 8.027708 9.185521 20 C 3.984514 7.575329 9.555452 4.800539 6.068525 21 C 4.696657 8.645506 10.901203 6.118674 7.058922 22 C 6.071679 9.877508 11.715519 7.007306 7.969701 23 C 6.755359 10.156796 11.317389 6.807673 8.011339 24 C 6.293535 9.271120 10.029979 5.656562 7.155905 25 C 4.977569 7.949337 9.075858 4.519062 6.132230 26 C 5.240835 2.369253 3.620467 2.355764 2.961725 27 C 6.417435 3.621004 2.346359 2.650586 3.586587 28 C 7.575752 4.072216 1.343909 4.036258 4.584270 29 C 7.801875 3.615422 2.349614 4.946991 5.053834 30 C 6.868977 2.344340 3.607707 4.795093 4.629235 31 C 5.549116 1.353472 4.062838 3.679114 3.618489 32 H 8.065849 6.860986 6.599426 4.739280 3.123412 33 H 6.731845 3.330202 4.887805 4.255418 2.134243 34 H 4.165480 4.768261 5.749172 0.974503 3.209124 35 H 2.834442 2.249374 6.202205 3.358453 4.122653 36 H 2.452820 7.156060 10.634407 6.078517 6.864863 37 H 4.417722 8.637055 11.407168 6.614208 7.305315 38 H 6.771088 10.732154 12.757578 8.027795 8.818485 39 H 7.120635 9.729089 9.893824 5.846379 7.485994 40 H 4.918540 7.346119 8.078388 3.670563 5.633491 41 H 6.582488 4.511688 2.585896 2.263279 3.717645 42 H 8.834332 4.505982 2.589181 5.989970 6.016193 43 H 7.291883 2.556636 4.508652 5.761189 5.359185 44 H 4.094702 2.295682 6.138722 3.359560 2.079117 45 H 3.531328 3.836668 6.740429 2.705839 2.048159 46 H 4.207404 4.672457 5.544568 2.582474 5.136196 47 H 3.481078 4.401208 6.593666 3.918617 5.940825 48 H 4.619250 3.528201 4.881564 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480491 6.441984 0.000000 9 N 9.224585 11.339935 7.628577 0.000000 10 C 1.319566 1.359512 5.768377 10.033190 0.000000 11 C 2.201649 1.320677 5.661104 11.375085 2.088874 12 C 2.435537 3.602603 3.348200 10.005482 3.474997 13 C 3.281317 4.363604 2.969772 10.016374 4.256144 14 C 4.615371 5.856769 2.477442 10.048891 5.712130 15 C 5.708734 6.853092 3.164454 10.350804 6.722560 16 C 4.747961 6.427278 1.301709 8.885663 6.007089 17 C 6.097833 8.074020 2.308076 7.753212 7.414927 18 C 5.302810 7.402052 1.381215 6.860040 6.610668 19 C 8.298216 10.465048 6.488034 1.157928 9.188634 20 C 5.691647 7.916957 2.466481 5.385885 6.925967 21 C 6.609107 8.853623 3.731780 4.830893 7.807875 22 C 7.330681 9.584921 4.877066 3.508256 8.428370 23 C 7.241350 9.463759 5.082467 2.596092 8.246645 24 C 6.413846 8.592519 4.250738 3.508548 7.414196 25 C 5.583067 7.776596 2.869321 4.832097 6.709213 26 C 3.967988 4.256246 4.434173 11.372017 4.565681 27 C 4.310748 4.309669 5.216599 11.584941 4.639520 28 C 5.374654 4.839105 6.565064 12.913634 5.453127 29 C 6.067080 5.297834 7.223614 13.977398 6.132058 30 C 5.829001 5.250550 6.683868 13.809294 6.075672 31 C 4.846748 4.747548 5.348163 12.568917 5.340389 32 H 2.099629 2.152039 6.401134 9.770235 1.080738 33 H 3.229957 2.150799 6.133858 12.303200 3.150019 34 H 3.214928 4.976192 1.978424 8.181293 4.337828 35 H 5.108555 6.101342 3.321216 10.943631 6.142846 36 H 6.974187 8.972936 3.350902 7.706305 8.280299 37 H 6.979428 9.173269 4.068966 5.637105 8.202819 38 H 8.164905 10.402423 5.836392 3.487609 9.234892 39 H 6.665416 8.738894 4.893293 3.488195 7.544978 40 H 5.159950 7.246397 2.520738 5.647888 6.256573 41 H 4.110352 4.391784 4.985090 10.808748 4.448971 42 H 7.003581 6.004533 8.298705 14.987680 6.939882 43 H 6.625784 5.928380 7.431462 14.701733 6.848993 44 H 3.264259 3.971075 4.035006 10.905881 4.128828 45 H 2.521553 4.196622 2.733649 9.136791 3.756214 46 H 5.583361 6.871589 2.968406 9.613058 6.584728 47 H 6.623828 7.853611 3.464570 10.531417 7.699823 48 H 6.029607 6.830798 4.169452 11.308846 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525558 0.000000 13 C 3.339711 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827273 3.914045 2.551046 1.534592 0.000000 16 C 5.435077 2.956858 2.518794 1.506664 2.483359 17 C 7.216295 4.762564 4.810621 3.914175 4.677918 18 C 6.680970 4.355700 4.268601 3.669742 4.344294 19 C 10.414870 8.933272 8.936880 8.922527 9.254904 20 C 7.408311 5.334102 5.287141 4.936553 5.475470 21 C 8.397418 6.367034 6.524173 6.143346 6.765252 22 C 9.284356 7.446917 7.594035 7.342820 7.879595 23 C 9.285541 7.636690 7.628365 7.536951 7.918396 24 C 8.402900 6.804499 6.607804 6.599984 6.859450 25 C 7.418427 5.607364 5.350821 5.237074 5.548802 26 C 3.205133 2.506574 1.523982 2.531170 3.006483 27 C 3.592988 3.568793 2.536969 3.623752 3.675401 28 C 4.221281 4.698811 3.806977 4.768880 4.683784 29 C 4.521311 5.054439 4.348116 5.121324 5.137406 30 C 4.214073 4.367926 3.843130 4.414489 4.679857 31 C 3.558412 3.090522 2.553830 3.112258 3.643512 32 H 3.132476 4.460902 5.181543 6.618768 7.568357 33 H 1.081515 2.856847 3.537810 4.810481 5.840062 34 H 4.349093 2.645332 1.931024 2.509585 3.071824 35 H 4.876834 2.762382 2.165311 1.092980 2.159899 36 H 8.138785 5.719126 5.868577 4.950109 5.679094 37 H 8.632755 6.514246 6.807171 6.304172 7.042529 38 H 10.123237 8.306602 8.554128 8.274253 8.860675 39 H 8.657874 7.269010 6.956988 7.080245 7.202130 40 H 6.865122 5.126934 4.638924 4.612763 4.771652 41 H 3.906488 3.820739 2.739675 3.875067 3.819039 42 H 5.344951 6.099460 5.431051 6.173111 6.106484 43 H 4.867139 5.044437 4.688197 5.085135 5.397050 44 H 2.736008 1.091208 2.188963 2.810521 4.234348 45 H 3.312017 1.091441 2.178586 2.765487 4.189010 46 H 6.001472 4.198230 2.769885 2.164881 1.091995 47 H 6.785709 4.710391 3.502150 2.169639 1.092015 48 H 5.788098 4.239789 2.812118 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608792 5.702117 0.000000 20 C 3.595723 2.535414 1.474245 4.227957 0.000000 21 C 4.715930 3.024266 2.501930 3.721212 1.401048 22 C 5.973088 4.402281 3.774169 2.455046 2.421081 23 C 6.315440 5.195704 4.263963 1.438164 2.789794 24 C 5.539920 4.939364 3.765108 2.454999 2.421154 25 C 4.155711 3.758881 2.487239 3.722135 1.400449 26 C 3.861020 6.236324 5.758792 10.319573 6.777485 27 C 4.886737 7.252576 6.585415 10.596398 7.417765 28 C 6.136786 8.537789 7.935463 11.943679 8.799121 29 C 6.574812 8.974337 8.560614 12.967926 9.573782 30 C 5.854496 8.179355 7.946960 12.750292 9.092482 31 C 4.506596 6.813991 6.585667 11.490533 7.752107 32 H 6.802872 8.040711 7.145135 9.018966 7.253787 33 H 5.688107 7.593641 7.199295 11.311552 8.078161 34 H 2.489313 4.244972 3.229124 7.127221 3.829823 35 H 2.120823 4.259111 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601515 2.936601 37 H 4.818109 2.734893 2.724664 4.588568 2.160819 38 H 6.861870 5.068418 4.649415 2.673559 3.405615 39 H 6.185302 5.879615 4.636446 2.673580 3.405812 40 H 3.776291 4.027406 2.685775 4.597580 2.150697 41 H 4.924928 7.180516 6.337261 9.863894 6.984230 42 H 7.639949 10.041080 9.638725 13.993009 10.647195 43 H 6.488300 8.720042 8.631036 13.624671 9.850632 44 H 3.342937 5.069679 4.941429 9.816834 6.063065 45 H 2.571678 3.923357 3.505830 8.053055 4.429503 46 H 2.756884 4.791185 4.174096 8.553881 5.068597 47 H 2.695079 4.494734 4.395844 9.426920 5.581222 48 H 3.437678 5.711747 5.399166 10.229300 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429137 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038238 9.086633 9.048507 7.955372 6.740415 27 C 8.739097 9.657157 9.422638 8.215973 7.123599 28 C 10.121006 11.043045 10.790863 9.565854 8.493955 29 C 10.854804 11.875919 11.752470 10.585763 9.433730 30 C 10.305454 11.423955 11.461800 10.391245 9.153570 31 C 8.942497 10.082148 10.175662 9.154064 7.887092 32 H 8.053821 8.509352 8.218830 7.431220 6.914293 33 H 9.089964 10.064605 10.129400 9.234896 8.168281 34 H 5.155059 6.041613 5.872903 4.756722 3.573807 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924849 4.245389 5.261182 5.279991 4.283672 37 H 1.084665 2.135834 3.386940 3.876056 3.403822 38 H 2.149370 1.084013 2.156818 3.409621 3.875939 39 H 3.875714 3.409777 2.155857 1.084140 2.150513 40 H 3.397697 3.875738 3.392123 2.145324 1.083807 41 H 8.326807 9.130201 8.762012 7.500271 6.509151 42 H 11.934104 12.945620 12.796052 11.609973 10.478166 43 H 11.013430 12.183986 12.307534 11.286109 10.016416 44 H 7.009648 8.170425 8.489817 7.732944 6.498087 45 H 5.364815 6.456145 6.741664 6.029215 4.846724 46 H 6.425392 7.411061 7.280354 6.125281 4.893885 47 H 6.780579 7.934240 8.075930 7.110758 5.798503 48 H 7.825677 8.926520 8.915928 7.805358 6.523530 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533374 5.463401 6.244959 7.015279 7.070267 33 H 3.044922 3.539305 3.907335 3.884263 3.429570 34 H 3.199745 3.616810 5.002702 5.884060 5.638978 35 H 2.742977 4.022194 4.969732 5.021720 4.065980 36 H 7.287378 8.326565 9.605334 10.008503 9.167047 37 H 8.326580 9.166233 10.530200 11.147909 10.474840 38 H 10.060564 10.676100 12.062222 12.863701 12.365125 39 H 8.191985 8.270358 9.572107 10.686443 10.632208 40 H 5.930937 6.198314 7.549138 8.540853 8.353773 41 H 2.150785 1.082289 2.146932 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166446 1.083593 44 H 2.746519 3.990531 4.917629 4.969274 4.035063 45 H 3.457251 4.471185 5.688344 6.113794 5.417561 46 H 3.347461 3.694220 4.800324 5.516627 5.289999 47 H 4.007618 4.731004 5.656724 5.990195 5.435514 48 H 2.667859 3.178192 3.938744 4.281070 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376277 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434405 4.966583 4.925428 0.000000 35 H 2.796663 7.125221 4.720272 3.515152 0.000000 36 H 7.805776 8.861887 8.518069 5.285659 5.201923 37 H 9.093317 8.518781 9.255003 5.684083 6.805458 38 H 11.009710 9.277892 10.904884 7.065653 8.938842 39 H 9.467690 7.466604 9.520842 5.037303 8.088517 40 H 7.143583 6.520184 7.581395 2.783061 5.628325 41 H 3.371841 5.124851 4.128333 3.185746 4.516325 42 H 3.388286 7.773670 4.646277 6.937073 6.028479 43 H 2.134548 7.863524 3.942376 6.556769 4.534116 44 H 2.799720 5.165083 2.694294 3.631143 2.580003 45 H 4.099145 4.604488 3.798618 2.526090 3.094598 46 H 4.288498 7.319819 6.177274 2.624043 3.062931 47 H 4.442078 8.545883 6.759366 3.893949 2.514806 48 H 3.111721 7.776580 5.647165 3.725485 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709130 2.464188 0.000000 39 H 6.294406 4.960136 4.302290 0.000000 40 H 4.753691 4.298190 4.959726 2.479196 0.000000 41 H 8.257289 8.866620 10.172126 7.449932 5.536342 42 H 11.070713 12.230994 13.937744 11.671648 9.565963 43 H 9.655845 11.097111 13.091938 11.581327 9.260924 44 H 5.955709 7.009112 8.973026 8.261361 6.070403 45 H 4.829088 5.474635 7.277593 6.600975 4.538280 46 H 5.804379 6.861020 8.438273 6.353419 4.009268 47 H 5.388502 6.968871 8.867525 7.527529 5.133046 48 H 6.710702 8.105458 9.918226 8.070871 5.680704 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484849 5.966587 4.506752 0.000000 45 H 4.552390 7.169215 6.066727 1.778069 0.000000 46 H 3.522703 6.479635 6.126795 4.755423 4.377634 47 H 4.895981 6.910678 6.020164 4.915363 4.848567 48 H 3.518274 5.183619 4.622047 4.442281 4.752136 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722491 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8914286809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000009 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2983 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2834 2387. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000085 -0.000003018 -0.000001307 2 9 -0.000000805 -0.000001347 -0.000000124 3 9 0.000001197 0.000002880 0.000000837 4 8 0.000000260 0.000000859 0.000000126 5 7 -0.000001522 0.000000675 0.000000769 6 7 -0.000002262 0.000001407 0.000000923 7 7 -0.000002397 0.000001836 0.000001144 8 7 0.000000469 -0.000000958 -0.000000307 9 7 0.000001351 0.000001307 0.000000180 10 6 -0.000003036 0.000002504 0.000002151 11 6 -0.000002633 0.000001482 0.000001660 12 6 -0.000001747 -0.000000565 0.000000251 13 6 0.000000083 0.000000393 -0.000000415 14 6 0.000000242 -0.000001456 -0.000000730 15 6 0.000002240 -0.000000788 -0.000000842 16 6 0.000000632 -0.000001348 -0.000000999 17 6 0.000000330 -0.000002653 -0.000001263 18 6 0.000000500 -0.000001607 -0.000000526 19 6 0.000001109 0.000000682 0.000000024 20 6 0.000000783 -0.000001021 -0.000000641 21 6 0.000000279 -0.000001417 -0.000000986 22 6 0.000000855 -0.000001151 -0.000000508 23 6 0.000000753 0.000000346 -0.000000343 24 6 0.000001615 0.000000561 0.000000497 25 6 0.000000519 0.000000429 -0.000000148 26 6 -0.000000256 0.000000418 0.000000500 27 6 0.000000506 0.000001654 0.000000272 28 6 0.000000351 0.000001808 0.000000930 29 6 0.000000097 0.000001122 0.000000503 30 6 -0.000000463 0.000000092 -0.000000043 31 6 -0.000000460 -0.000000439 0.000000447 32 1 -0.000002839 0.000002969 0.000001939 33 1 -0.000002679 0.000000646 0.000001005 34 1 0.000000529 0.000000467 0.000000245 35 1 0.000000110 -0.000001659 -0.000000798 36 1 0.000000031 -0.000003212 -0.000001399 37 1 -0.000000313 -0.000002276 -0.000000930 38 1 0.000000107 -0.000001300 -0.000000652 39 1 0.000001714 0.000001650 0.000000199 40 1 0.000001467 0.000000626 -0.000000238 41 1 0.000000928 0.000002026 0.000000521 42 1 0.000000097 0.000001549 0.000000573 43 1 -0.000000737 -0.000000452 -0.000000005 44 1 -0.000001825 -0.000000728 -0.000000077 45 1 -0.000001418 -0.000000575 0.000000229 46 1 0.000002142 -0.000000216 -0.000000736 47 1 0.000002124 -0.000001688 -0.000001268 48 1 0.000001888 -0.000000515 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003212 RMS 0.000001264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000633 RMS 0.000000149 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 51 54 57 58 72 147 DE= -4.32D-11 DEPred=-3.37D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00199 0.00298 0.00424 0.00543 0.00727 Eigenvalues --- 0.00798 0.00950 0.01032 0.01511 0.01658 Eigenvalues --- 0.01787 0.01860 0.01953 0.02036 0.02111 Eigenvalues --- 0.02144 0.02153 0.02160 0.02182 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02244 0.02256 Eigenvalues --- 0.02267 0.02277 0.02301 0.02414 0.02425 Eigenvalues --- 0.02497 0.03072 0.03559 0.04501 0.04686 Eigenvalues --- 0.05086 0.05201 0.05367 0.05550 0.05621 Eigenvalues --- 0.05657 0.06061 0.06823 0.07107 0.07946 Eigenvalues --- 0.08141 0.08405 0.08946 0.09382 0.12686 Eigenvalues --- 0.14785 0.15237 0.15748 0.15879 0.15950 Eigenvalues --- 0.15952 0.15976 0.15991 0.16003 0.16006 Eigenvalues --- 0.16018 0.16048 0.16447 0.17602 0.18202 Eigenvalues --- 0.19180 0.19908 0.21699 0.21920 0.22030 Eigenvalues --- 0.22418 0.22845 0.23011 0.23591 0.23868 Eigenvalues --- 0.24344 0.24505 0.24679 0.24922 0.24975 Eigenvalues --- 0.25063 0.25277 0.25924 0.26441 0.28073 Eigenvalues --- 0.29212 0.30022 0.30577 0.30882 0.32558 Eigenvalues --- 0.33358 0.34038 0.34400 0.34560 0.34643 Eigenvalues --- 0.34677 0.34794 0.35005 0.35304 0.35428 Eigenvalues --- 0.35488 0.35503 0.35547 0.35593 0.35731 Eigenvalues --- 0.35988 0.36023 0.36148 0.36487 0.38242 Eigenvalues --- 0.38259 0.39663 0.40370 0.42331 0.42614 Eigenvalues --- 0.42889 0.43629 0.45514 0.45815 0.45876 Eigenvalues --- 0.46711 0.47132 0.47341 0.47616 0.48033 Eigenvalues --- 0.48254 0.49837 0.50554 0.51787 0.53311 Eigenvalues --- 0.54066 0.54822 0.55744 0.56112 0.60421 Eigenvalues --- 0.66137 0.68413 1.30181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.30366024D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98940322D-03 Quartic linear search produced a step of -0.21022. Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56910 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85971 -0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92537 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 0.00000 1.93812 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 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0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 -0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 -0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 -0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 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-0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01954 0.00000 -0.00000 0.00000 -0.00000 -0.01954 D106 3.10940 -0.00000 -0.00000 -0.00000 -0.00000 3.10940 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.832866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947548 6.664981 2 9 0 -2.011418 10.803170 2.889721 3 9 0 2.350530 9.529312 -0.057313 4 8 0 1.107031 8.410681 4.442324 5 7 0 1.134135 11.170794 5.057455 6 7 0 2.182792 10.901543 5.860729 7 7 0 2.701543 12.555848 4.412572 8 7 0 -0.483076 7.355948 6.490688 9 7 0 3.712682 4.224859 12.039297 10 6 0 3.095461 11.756241 5.439085 11 6 0 1.462014 12.153155 4.199043 12 6 0 -0.086743 10.392971 5.137953 13 6 0 -0.044976 9.172823 4.182748 14 6 0 -1.330244 8.307991 4.366155 15 6 0 -1.303595 7.079407 3.447001 16 6 0 -1.463262 7.860874 5.798785 17 6 0 -2.194698 7.255983 8.035863 18 6 0 -0.876006 7.013148 7.769691 19 6 0 2.938066 4.698172 11.320449 20 6 0 0.107464 6.424411 8.696823 21 6 0 -0.143003 6.371956 10.074302 22 6 0 0.779590 5.803733 10.938393 23 6 0 1.975751 5.285675 10.427641 24 6 0 2.242389 5.340172 9.055302 25 6 0 1.310161 5.907484 8.199267 26 6 0 0.061138 9.664450 2.744151 27 6 0 1.175351 9.353105 1.965879 28 6 0 1.265924 9.842390 0.671867 29 6 0 0.286753 10.640919 0.103441 30 6 0 -0.829738 10.957565 0.870878 31 6 0 -0.920145 10.467491 2.162858 32 1 0 4.075931 11.809053 5.890621 33 1 0 0.774247 12.537306 3.458044 34 1 0 0.973666 7.975159 5.303830 35 1 0 -2.195486 8.928294 4.118798 36 1 0 -2.751213 7.051494 8.938423 37 1 0 -1.057094 6.792504 10.479363 38 1 0 0.584381 5.766257 12.004026 39 1 0 3.171374 4.937412 8.667835 40 1 0 1.505800 5.947183 7.134003 41 1 0 1.965641 8.736277 2.373697 42 1 0 0.400131 11.002517 -0.911406 43 1 0 -1.628993 11.578384 0.483648 44 1 0 -0.935048 11.038158 4.903758 45 1 0 -0.171239 10.052958 6.171633 46 1 0 -0.415680 6.478950 3.655595 47 1 0 -2.191474 6.465246 3.611235 48 1 0 -1.283132 7.386038 2.398828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828329 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455304 3.837801 5.507715 2.827958 0.000000 6 N 5.987700 5.140814 6.077367 3.061623 1.348120 7 N 7.641815 5.253851 5.409529 4.441370 2.188839 8 N 2.555507 5.214032 7.458496 2.799410 4.384356 9 N 9.343822 12.639392 13.278579 9.056739 10.180424 10 C 7.260473 5.786865 5.977000 4.017482 2.082112 11 C 6.584006 3.949875 5.078443 3.767136 1.345142 12 C 4.072472 2.987839 5.803189 2.416293 1.449838 13 C 4.022177 2.863012 4.882997 1.405476 2.479375 14 C 2.842633 2.978216 5.882753 2.440626 3.840143 15 C 3.723283 3.831185 5.624489 2.928151 5.027477 16 C 1.734116 4.173755 7.184886 2.957817 4.272190 17 C 1.716956 6.252912 9.556497 5.014805 5.939511 18 C 2.539531 6.282319 8.831966 4.117876 5.355643 19 C 8.188708 11.525865 12.374917 8.027703 9.185537 20 C 3.984514 7.575329 9.555451 4.800537 6.068542 21 C 4.696659 8.645510 10.901203 6.118673 7.058944 22 C 6.071681 9.877510 11.715517 7.007304 7.969723 23 C 6.755360 10.156796 11.317384 6.807669 8.011357 24 C 6.293536 9.271117 10.029972 5.656556 7.155918 25 C 4.977568 7.949333 9.075854 4.519057 6.132243 26 C 5.240835 2.369252 3.620467 2.355764 2.961717 27 C 6.417436 3.621003 2.346359 2.650587 3.586576 28 C 7.575753 4.072216 1.343909 4.036259 4.584256 29 C 7.801875 3.615422 2.349614 4.946992 5.053818 30 C 6.868976 2.344340 3.607707 4.795093 4.629221 31 C 5.549114 1.353472 4.062838 3.679113 3.618479 32 H 8.065857 6.860977 6.599405 4.739290 3.123412 33 H 6.731842 3.330188 4.887784 4.255419 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209132 35 H 2.834442 2.249371 6.202208 3.358453 4.122651 36 H 2.452820 7.156058 10.634408 6.078515 6.864873 37 H 4.417724 8.637062 11.407171 6.614210 7.305340 38 H 6.771090 10.732158 12.757577 8.027794 8.818509 39 H 7.120635 9.729082 9.893813 5.846370 7.486002 40 H 4.918538 7.346112 8.078381 3.670555 5.633498 41 H 6.582490 4.511688 2.585895 2.263282 3.717638 42 H 8.834333 4.505982 2.589182 5.989971 6.016176 43 H 7.291883 2.556638 4.508652 5.761189 5.359172 44 H 4.094699 2.295678 6.138719 3.359560 2.079118 45 H 3.531335 3.836668 6.740423 2.705838 2.048158 46 H 4.207404 4.672453 5.544575 2.582474 5.136198 47 H 3.481078 4.401203 6.593675 3.918617 5.940826 48 H 4.619249 3.528195 4.881573 3.307362 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480508 6.441997 0.000000 9 N 9.224607 11.339961 7.628575 0.000000 10 C 1.319566 1.359512 5.768394 10.033218 0.000000 11 C 2.201648 1.320678 5.661114 11.375103 2.088874 12 C 2.435537 3.602604 3.348206 10.005488 3.474997 13 C 3.281318 4.363604 2.969774 10.016372 4.256145 14 C 4.615375 5.856769 2.477442 10.048889 5.712133 15 C 5.708739 6.853091 3.164452 10.350798 6.722563 16 C 4.747970 6.427283 1.301709 8.885662 6.007097 17 C 6.097848 8.074032 2.308075 7.753214 7.414942 18 C 5.302829 7.402069 1.381215 6.860040 6.610688 19 C 8.298240 10.465074 6.488033 1.157928 9.188664 20 C 5.691671 7.916980 2.466481 5.385886 6.925993 21 C 6.609136 8.853652 3.731780 4.830893 7.807907 22 C 7.330710 9.584952 4.877066 3.508256 8.428404 23 C 7.241376 9.463786 5.082466 2.596092 8.246676 24 C 6.413867 8.592540 4.250736 3.508548 7.414222 25 C 5.583088 7.776615 2.869318 4.832098 6.709237 26 C 3.967982 4.256236 4.434173 11.372013 4.565674 27 C 4.310737 4.309655 5.216600 11.584934 4.639509 28 C 5.374639 4.839083 6.565065 12.913626 5.453109 29 C 6.067064 5.297808 7.223614 13.977392 6.132038 30 C 5.828987 5.250528 6.683868 13.809290 6.075655 31 C 4.846738 4.747533 5.348162 12.568913 5.340377 32 H 2.099629 2.152039 6.401154 9.770270 1.080738 33 H 3.229956 2.150799 6.133863 12.303214 3.150019 34 H 3.214941 4.976204 1.978422 8.181289 4.337844 35 H 5.108557 6.101339 3.321217 10.943631 6.142846 36 H 6.974202 8.972948 3.350902 7.706310 8.280315 37 H 6.979459 9.173300 4.068967 5.637106 8.202853 38 H 8.164936 10.402456 5.836392 3.487609 9.234927 39 H 6.665433 8.738911 4.893290 3.488195 7.544999 40 H 5.159964 7.246409 2.520734 5.647888 6.256590 41 H 4.110344 4.391774 4.985092 10.808741 4.448964 42 H 7.003563 6.004504 8.298706 14.987673 6.939859 43 H 6.625770 5.928358 7.431462 14.701730 6.848975 44 H 3.264258 3.971075 4.035009 10.905886 4.128827 45 H 2.521552 4.196622 2.733661 9.136797 3.756212 46 H 5.583368 6.871592 2.968403 9.613052 6.584736 47 H 6.623833 7.853610 3.464567 10.531411 7.699828 48 H 6.029608 6.830793 4.169450 11.308840 6.893034 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339709 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827269 3.914045 2.551046 1.534591 0.000000 16 C 5.435079 2.956860 2.518793 1.506664 2.483359 17 C 7.216303 4.762568 4.810621 3.914175 4.677916 18 C 6.680983 4.355707 4.268603 3.669742 4.344292 19 C 10.414889 8.933279 8.936880 8.922526 9.254898 20 C 7.408328 5.334111 5.287142 4.936553 5.475466 21 C 8.397441 6.367046 6.524176 6.143348 6.765248 22 C 9.284379 7.446929 7.594038 7.342821 7.879591 23 C 9.285561 7.636698 7.628365 7.536950 7.918391 24 C 8.402914 6.804503 6.607801 6.599982 6.859445 25 C 7.418440 5.607369 5.350819 5.237071 5.548797 26 C 3.205123 2.506571 1.523982 2.531170 3.006483 27 C 3.592975 3.568789 2.536969 3.623754 3.675405 28 C 4.221262 4.698805 3.806976 4.768881 4.683788 29 C 4.521289 5.054433 4.348115 5.121325 5.137409 30 C 4.214053 4.367921 3.843129 4.414489 4.679857 31 C 3.558397 3.090518 2.553828 3.112256 3.643510 32 H 3.132475 4.460902 5.181545 6.618773 7.568363 33 H 1.081515 2.856847 3.537806 4.810474 5.840052 34 H 4.349101 2.645335 1.931024 2.509583 3.071823 35 H 4.876830 2.762382 2.165312 1.092980 2.159899 36 H 8.138793 5.719130 5.868578 4.950109 5.679093 37 H 8.632781 6.514262 6.807177 6.304175 7.042527 38 H 10.123264 8.306615 8.554132 8.274254 8.860671 39 H 8.657884 7.269011 6.956983 7.080241 7.202124 40 H 6.865129 5.126933 4.638919 4.612758 4.771647 41 H 3.906479 3.820737 2.739676 3.875071 3.819045 42 H 5.344928 6.099454 5.431050 6.173113 6.106487 43 H 4.867119 5.044432 4.688196 5.085134 5.397049 44 H 2.736009 1.091208 2.188962 2.810518 4.234345 45 H 3.312017 1.091441 2.178587 2.765493 4.189015 46 H 6.001472 4.198231 2.769885 2.164881 1.091995 47 H 6.785706 4.710392 3.502150 2.169638 1.092015 48 H 5.788091 4.239788 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758881 2.487239 3.722135 1.400448 26 C 3.861019 6.236324 5.758793 10.319570 6.777485 27 C 4.886737 7.252576 6.585416 10.596393 7.417765 28 C 6.136787 8.537790 7.935464 11.943673 8.799120 29 C 6.574812 8.974337 8.560615 12.967921 9.573782 30 C 5.854495 8.179355 7.946961 12.750289 9.092482 31 C 4.506594 6.813990 6.585667 11.490531 7.752107 32 H 6.802882 8.040728 7.145159 9.019002 7.253817 33 H 5.688105 7.593645 7.199303 11.311567 8.078174 34 H 2.489309 4.244968 3.229121 7.127217 3.829821 35 H 2.120824 4.259111 4.328722 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734894 2.724664 4.588568 2.160819 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879616 4.636445 2.673580 3.405811 40 H 3.776288 4.027405 2.685774 4.597580 2.150696 41 H 4.924931 7.180517 6.337262 9.863888 6.984230 42 H 7.639949 10.041080 9.638726 13.993004 10.647195 43 H 6.488300 8.720042 8.631037 13.624669 9.850633 44 H 3.342936 5.069680 4.941434 9.816841 6.063071 45 H 2.571686 3.923367 3.505842 8.053062 4.429515 46 H 2.756883 4.791183 4.174093 8.553874 5.068592 47 H 2.695078 4.494732 4.395840 9.426914 5.581217 48 H 3.437677 5.711745 5.399164 10.229294 6.520983 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086634 9.048505 7.955368 6.740411 27 C 8.739098 9.657157 9.422635 8.215968 7.123595 28 C 10.121007 11.043044 10.790859 9.565847 8.493950 29 C 10.854806 11.875919 11.752467 10.585757 9.433725 30 C 10.305457 11.423956 11.461799 10.391240 9.153566 31 C 8.942500 10.082150 10.175661 9.154059 7.887088 32 H 8.053858 8.509391 8.218867 7.431252 6.914322 33 H 9.089982 10.064624 10.129415 9.234906 8.168289 34 H 5.155058 6.041611 5.872899 4.756718 3.573803 35 H 6.798205 8.069748 8.394605 7.545756 6.169690 36 H 2.924851 4.245392 5.261186 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145324 1.083807 41 H 8.326808 9.130200 8.762008 7.500265 6.509147 42 H 11.934106 12.945620 12.796048 11.609967 10.478162 43 H 11.013434 12.183988 12.307534 11.286105 10.016413 44 H 7.009659 8.170435 8.489823 7.732947 6.498089 45 H 5.364830 6.456159 6.741673 6.029220 4.846730 46 H 6.425387 7.411055 7.280347 6.125274 4.893879 47 H 6.780574 7.934234 8.075924 7.110753 5.798498 48 H 7.825673 8.926516 8.915923 7.805352 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533367 5.463390 6.244941 7.015259 7.070250 33 H 3.044909 3.539290 3.907314 3.884237 3.429545 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022197 4.969735 5.021722 4.065980 36 H 7.287377 8.326566 9.605334 10.008503 9.167047 37 H 8.326585 9.166237 10.530204 11.147914 10.474846 38 H 10.060566 10.676100 12.062222 12.863703 12.365128 39 H 8.191977 8.270348 9.572097 10.686434 10.632200 40 H 5.930930 6.198307 7.549131 8.540846 8.353766 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746518 3.990529 4.917625 4.969270 4.035060 45 H 3.457249 4.471182 5.688339 6.113789 5.417559 46 H 3.347461 3.694224 4.800329 5.516629 5.289998 47 H 4.007618 4.731008 5.656730 5.990198 5.435514 48 H 2.667859 3.178197 3.938749 4.281074 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376266 0.000000 33 H 2.971971 4.165201 0.000000 34 H 4.434404 4.966600 4.925432 0.000000 35 H 2.796662 7.125222 4.720263 3.515151 0.000000 36 H 7.805776 8.861905 8.518073 5.285655 5.201923 37 H 9.093324 8.518818 9.255025 5.684083 6.805463 38 H 11.009713 9.277933 10.904906 7.065651 8.938846 39 H 9.467683 7.466632 9.520847 5.037297 8.088514 40 H 7.143576 6.520207 7.581397 2.783054 5.628321 41 H 3.371842 5.124844 4.128323 3.185749 4.516329 42 H 3.388286 7.773646 4.646250 6.937074 6.028481 43 H 2.134549 7.863506 3.942351 6.556769 4.534116 44 H 2.799717 5.165083 2.694295 3.631144 2.579999 45 H 4.099143 4.604486 3.798618 2.526091 3.094604 46 H 4.288496 7.319829 6.177267 2.624043 3.062932 47 H 4.442076 8.545890 6.759356 3.893947 2.514805 48 H 3.111718 7.776582 5.647151 3.725484 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294410 4.960135 4.302289 0.000000 40 H 4.753693 4.298189 4.959725 2.479196 0.000000 41 H 8.257291 8.866623 10.172126 7.449922 5.536336 42 H 11.070714 12.230999 13.937746 11.671638 9.565956 43 H 9.655845 11.097119 13.091943 11.581319 9.260917 44 H 5.955710 7.009126 8.973038 8.261360 6.070401 45 H 4.829097 5.474654 7.277608 6.600976 4.538282 46 H 5.804377 6.861015 8.438267 6.353412 4.009262 47 H 5.388500 6.968866 8.867519 7.527524 5.133042 48 H 6.710700 8.105456 9.918222 8.070863 5.680698 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484848 5.966583 4.506748 0.000000 45 H 4.552387 7.169210 6.066725 1.778070 0.000000 46 H 3.522709 6.479638 6.126794 4.755421 4.377639 47 H 4.895987 6.910682 6.020164 4.915359 4.848574 48 H 3.518282 5.183623 4.622045 4.442276 4.752139 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722491 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8916344435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000006 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2925 2751. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 2 cycles NFock= 2 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 0.000000023 -0.000003060 -0.000001251 2 9 -0.000000923 -0.000001293 -0.000000239 3 9 0.000001040 0.000002861 0.000000876 4 8 0.000000352 0.000001019 0.000000127 5 7 -0.000001918 0.000000648 0.000000899 6 7 -0.000002082 0.000001503 0.000001197 7 7 -0.000002901 0.000002097 0.000001602 8 7 0.000000722 -0.000000874 -0.000000486 9 7 0.000001335 0.000001191 0.000000247 10 6 -0.000002735 0.000002134 0.000001786 11 6 -0.000002458 0.000001427 0.000001251 12 6 -0.000001367 -0.000000363 0.000000194 13 6 -0.000000007 0.000000037 -0.000000200 14 6 0.000000472 -0.000001244 -0.000000591 15 6 0.000001939 -0.000000877 -0.000000925 16 6 0.000000368 -0.000001435 -0.000000838 17 6 0.000000212 -0.000002606 -0.000001183 18 6 0.000000406 -0.000001535 -0.000000678 19 6 0.000000865 0.000000967 -0.000000293 20 6 0.000000642 -0.000000927 -0.000000539 21 6 0.000000226 -0.000001422 -0.000000702 22 6 0.000000773 -0.000001039 -0.000000520 23 6 0.000000965 0.000000191 -0.000000072 24 6 0.000001420 0.000000643 0.000000264 25 6 0.000001097 0.000000203 -0.000000272 26 6 -0.000000188 0.000000325 0.000000130 27 6 0.000000400 0.000001604 0.000000501 28 6 0.000000561 0.000001842 0.000000674 29 6 0.000000066 0.000001119 0.000000491 30 6 -0.000000491 0.000000121 0.000000137 31 6 -0.000000387 -0.000000347 0.000000191 32 1 -0.000002808 0.000002911 0.000001972 33 1 -0.000002638 0.000000801 0.000001099 34 1 0.000000528 0.000000497 0.000000148 35 1 0.000000175 -0.000001738 -0.000000705 36 1 0.000000051 -0.000003253 -0.000001362 37 1 -0.000000318 -0.000002245 -0.000000893 38 1 0.000000045 -0.000001252 -0.000000609 39 1 0.000001768 0.000001582 0.000000128 40 1 0.000001483 0.000000568 -0.000000226 41 1 0.000000883 0.000002006 0.000000569 42 1 0.000000125 0.000001517 0.000000556 43 1 -0.000000790 -0.000000442 0.000000023 44 1 -0.000001749 -0.000000732 0.000000077 45 1 -0.000001583 -0.000000711 0.000000192 46 1 0.000002230 -0.000000212 -0.000000711 47 1 0.000002251 -0.000001631 -0.000001302 48 1 0.000001923 -0.000000575 -0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000083 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 58 72 148 DE= 4.55D-13 DEPred=-9.83D-12 R=-4.62D-02 Trust test=-4.62D-02 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00308 0.00404 0.00538 0.00650 Eigenvalues --- 0.00750 0.00988 0.01046 0.01518 0.01658 Eigenvalues --- 0.01763 0.01851 0.01951 0.02037 0.02111 Eigenvalues --- 0.02147 0.02154 0.02162 0.02181 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02240 0.02253 Eigenvalues --- 0.02268 0.02276 0.02302 0.02412 0.02431 Eigenvalues --- 0.02497 0.03071 0.03554 0.04493 0.04640 Eigenvalues --- 0.05064 0.05276 0.05324 0.05545 0.05609 Eigenvalues --- 0.05656 0.06051 0.06826 0.07100 0.08020 Eigenvalues --- 0.08236 0.08429 0.08945 0.09389 0.12635 Eigenvalues --- 0.14768 0.15254 0.15781 0.15876 0.15948 Eigenvalues --- 0.15952 0.15976 0.15991 0.16003 0.16006 Eigenvalues --- 0.16016 0.16048 0.16435 0.17601 0.18189 Eigenvalues --- 0.19152 0.19895 0.21655 0.21949 0.22085 Eigenvalues --- 0.22377 0.22860 0.23034 0.23588 0.23849 Eigenvalues --- 0.24346 0.24527 0.24679 0.24940 0.24994 Eigenvalues --- 0.25100 0.25272 0.25932 0.26347 0.28113 Eigenvalues --- 0.29244 0.29942 0.30575 0.30881 0.32520 Eigenvalues --- 0.33350 0.34077 0.34416 0.34560 0.34643 Eigenvalues --- 0.34677 0.34802 0.35019 0.35310 0.35421 Eigenvalues --- 0.35489 0.35503 0.35548 0.35593 0.35735 Eigenvalues --- 0.35969 0.36017 0.36152 0.36479 0.38183 Eigenvalues --- 0.38384 0.39625 0.40419 0.42386 0.42692 Eigenvalues --- 0.42899 0.43625 0.45498 0.45823 0.45885 Eigenvalues --- 0.46709 0.47152 0.47420 0.47615 0.48031 Eigenvalues --- 0.48239 0.49828 0.50550 0.51783 0.53354 Eigenvalues --- 0.54096 0.54809 0.56037 0.56500 0.60444 Eigenvalues --- 0.66181 0.68613 1.30141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-9.57375889D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01208203D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 -0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 -0.00001 -0.00001 1.23711 D6 -0.88268 0.00000 0.00000 -0.00001 -0.00001 -0.88269 D7 -2.98087 0.00000 0.00000 -0.00001 -0.00001 -2.98088 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 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0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.377443D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947522 6.664964 2 9 0 -2.011427 10.803174 2.889724 3 9 0 2.350510 9.529325 -0.057330 4 8 0 1.107025 8.410677 4.442306 5 7 0 1.134139 11.170765 5.057481 6 7 0 2.182774 10.901495 5.860779 7 7 0 2.701585 12.555793 4.412636 8 7 0 -0.483076 7.355945 6.490675 9 7 0 3.712698 4.224916 12.039306 10 6 0 3.095467 11.756177 5.439156 11 6 0 1.462053 12.153123 4.199079 12 6 0 -0.086752 10.392960 5.137950 13 6 0 -0.044984 9.172818 4.182737 14 6 0 -1.330249 8.307982 4.366140 15 6 0 -1.303599 7.079403 3.446981 16 6 0 -1.463267 7.860861 5.798769 17 6 0 -2.194699 7.255970 8.035849 18 6 0 -0.876005 7.013147 7.769679 19 6 0 2.938081 4.698220 11.320453 20 6 0 0.107470 6.424423 8.696814 21 6 0 -0.142991 6.371988 10.074296 22 6 0 0.779605 5.803778 10.938391 23 6 0 1.975764 5.285711 10.427642 24 6 0 2.242396 5.340189 9.055301 25 6 0 1.310164 5.907489 8.199261 26 6 0 0.061127 9.664454 2.744142 27 6 0 1.175338 9.353112 1.965866 28 6 0 1.265907 9.842403 0.671855 29 6 0 0.286735 10.640935 0.103436 30 6 0 -0.829753 10.957579 0.870879 31 6 0 -0.920156 10.467499 2.162857 32 1 0 4.075928 11.808972 5.890713 33 1 0 0.774309 12.537289 3.458068 34 1 0 0.973665 7.975155 5.303813 35 1 0 -2.195493 8.928285 4.118787 36 1 0 -2.751212 7.051478 8.938410 37 1 0 -1.057081 6.792543 10.479354 38 1 0 0.584400 5.766317 12.004025 39 1 0 3.171378 4.937422 8.667835 40 1 0 1.505798 5.947172 7.133996 41 1 0 1.965628 8.736280 2.373678 42 1 0 0.400111 11.002537 -0.911410 43 1 0 -1.629009 11.578401 0.483654 44 1 0 -0.935042 11.038161 4.903745 45 1 0 -0.171272 10.052939 6.171626 46 1 0 -0.415686 6.478944 3.655576 47 1 0 -2.191479 6.465242 3.611208 48 1 0 -1.283131 7.386039 2.398810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660498 4.226026 4.800454 0.000000 5 N 5.455297 3.837822 5.507738 2.827943 0.000000 6 N 5.987670 5.140833 6.077418 3.061614 1.348120 7 N 7.641810 5.253895 5.409562 4.441339 2.188839 8 N 2.555507 5.214028 7.458496 2.799410 4.384322 9 N 9.343821 12.639381 13.278589 9.056740 10.180356 10 C 7.260448 5.786898 5.977056 4.017460 2.082112 11 C 6.584012 3.949916 5.078454 3.767109 1.345143 12 C 4.072473 2.987837 5.803193 2.416293 1.449838 13 C 4.022179 2.863013 4.882997 1.405475 2.479375 14 C 2.842633 2.978220 5.882751 2.440626 3.840142 15 C 3.723282 3.831192 5.624484 2.928151 5.027476 16 C 1.734116 4.173755 7.184885 2.957818 4.272176 17 C 1.716956 6.252908 9.556496 5.014806 5.939483 18 C 2.539531 6.282313 8.831966 4.117876 5.355603 19 C 8.188707 11.525853 12.374925 8.027703 9.185470 20 C 3.984514 7.575321 9.555454 4.800537 6.068488 21 C 4.696658 8.645492 10.901201 6.118668 7.058877 22 C 6.071680 9.877493 11.715517 7.007299 7.969651 23 C 6.755359 10.156785 11.317390 6.807669 8.011292 24 C 6.293535 9.271114 10.029985 5.656561 7.155866 25 C 4.977568 7.949333 9.075865 4.519063 6.132197 26 C 5.240835 2.369252 3.620467 2.355763 2.961734 27 C 6.417435 3.621003 2.346359 2.650586 3.586593 28 C 7.575752 4.072216 1.343909 4.036258 4.584280 29 C 7.801874 3.615422 2.349614 4.946991 5.053848 30 C 6.868976 2.344340 3.607707 4.795093 4.629251 31 C 5.549115 1.353472 4.062838 3.679113 3.618503 32 H 8.065822 6.861009 6.599475 4.739269 3.123412 33 H 6.731865 3.330239 4.887768 4.255391 2.134242 34 H 4.165482 4.768259 5.749174 0.974504 3.209105 35 H 2.834442 2.249375 6.202204 3.358453 4.122658 36 H 2.452820 7.156054 10.634408 6.078516 6.864844 37 H 4.417723 8.637038 11.407163 6.614201 7.305270 38 H 6.771089 10.732136 12.757573 8.027787 8.818432 39 H 7.120634 9.729085 9.893832 5.846379 7.485958 40 H 4.918538 7.346120 8.078399 3.670568 5.633468 41 H 6.582489 4.511687 2.585895 2.263281 3.717646 42 H 8.834332 4.505982 2.589182 5.989970 6.016208 43 H 7.291882 2.556637 4.508652 5.761188 5.359203 44 H 4.094724 2.295671 6.138706 3.359560 2.079118 45 H 3.531317 3.836653 6.740434 2.705848 2.048158 46 H 4.207400 4.672461 5.544577 2.582476 5.136193 47 H 3.481078 4.401206 6.593667 3.918618 5.940824 48 H 4.619250 3.528204 4.881562 3.307356 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480452 6.441951 0.000000 9 N 9.224509 11.339839 7.628576 0.000000 10 C 1.319566 1.359512 5.768336 10.033087 0.000000 11 C 2.201648 1.320678 5.661082 11.375017 2.088874 12 C 2.435536 3.602603 3.348193 10.005463 3.474996 13 C 3.281319 4.363601 2.969769 10.016366 4.256144 14 C 4.615365 5.856770 2.477443 10.048891 5.712125 15 C 5.708731 6.853089 3.164459 10.350815 6.722556 16 C 4.747938 6.427266 1.301709 8.885663 6.007068 17 C 6.097791 8.073995 2.308075 7.753212 7.414886 18 C 5.302762 7.402014 1.381215 6.860039 6.610617 19 C 8.298142 10.464957 6.488034 1.157928 9.188536 20 C 5.691586 7.916901 2.466481 5.385885 6.925898 21 C 6.609035 8.853556 3.731778 4.830893 7.807792 22 C 7.330604 9.584842 4.877066 3.508255 8.428277 23 C 7.241278 9.463678 5.082467 2.596092 8.246554 24 C 6.413786 8.592447 4.250739 3.508548 7.414118 25 C 5.583014 7.776537 2.869322 4.832097 6.709146 26 C 3.968008 4.256258 4.434171 11.372010 4.565701 27 C 4.310774 4.309673 5.216599 11.584938 4.639544 28 C 5.374686 4.839121 6.565065 12.913631 5.453162 29 C 6.067113 5.297866 7.223613 13.977393 6.132100 30 C 5.829028 5.250588 6.683866 13.809286 6.075711 31 C 4.846768 4.747577 5.348160 12.568908 5.340417 32 H 2.099629 2.152039 6.401087 9.770109 1.080738 33 H 3.229956 2.150799 6.133844 12.303143 3.150020 34 H 3.214906 4.976158 1.978423 8.181288 4.337798 35 H 5.108553 6.101355 3.321216 10.943630 6.142850 36 H 6.974142 8.972909 3.350902 7.706305 8.280255 37 H 6.979354 9.173205 4.068963 5.637105 8.202737 38 H 8.164822 10.402339 5.836391 3.487608 9.234792 39 H 6.665364 8.738822 4.893294 3.488195 7.544903 40 H 5.159912 7.246349 2.520739 5.647888 6.256522 41 H 4.110376 4.391772 4.985092 10.808748 4.448986 42 H 7.003617 6.004569 8.298705 14.987676 6.939929 43 H 6.625811 5.928426 7.431460 14.701724 6.849035 44 H 3.264256 3.971077 4.035014 10.905872 4.128827 45 H 2.521548 4.196621 2.733640 9.136780 3.756210 46 H 5.583358 6.871580 2.968410 9.613071 6.584721 47 H 6.623821 7.853609 3.464581 10.531439 7.699818 48 H 6.029608 6.830799 4.169455 11.308854 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339707 1.550136 0.000000 14 C 4.754994 2.547373 1.559963 0.000000 15 C 5.827273 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956857 2.518793 1.506664 2.483360 17 C 7.216283 4.762559 4.810619 3.914175 4.677921 18 C 6.680947 4.355692 4.268598 3.669743 4.344300 19 C 10.414807 8.933254 8.936873 8.922527 9.254914 20 C 7.408273 5.334090 5.287137 4.936554 5.475478 21 C 8.397372 6.367016 6.524165 6.143345 6.765260 22 C 9.284301 7.446897 7.594027 7.342820 7.879605 23 C 9.285484 7.636674 7.628359 7.536951 7.918407 24 C 8.402850 6.804488 6.607801 6.599986 6.859460 25 C 7.418387 5.607357 5.350820 5.237076 5.548811 26 C 3.205138 2.506572 1.523982 2.531170 3.006484 27 C 3.592980 3.568792 2.536968 3.623753 3.675402 28 C 4.221281 4.698809 3.806976 4.768880 4.683786 29 C 4.521325 5.054436 4.348115 5.121324 5.137409 30 C 4.214098 4.367922 3.843129 4.414490 4.679860 31 C 3.558434 3.090518 2.553829 3.112258 3.643515 32 H 3.132476 4.460901 5.181544 6.618761 7.568352 33 H 1.081515 2.856847 3.537803 4.810488 5.840063 34 H 4.349065 2.645331 1.931024 2.509587 3.071828 35 H 4.876850 2.762382 2.165311 1.092980 2.159899 36 H 8.138773 5.719121 5.868575 4.950109 5.679098 37 H 8.632711 6.514225 6.807160 6.304169 7.042537 38 H 10.123178 8.306579 8.554118 8.274251 8.860685 39 H 8.657824 7.269002 6.956988 7.080248 7.202140 40 H 6.865091 5.126933 4.638928 4.612766 4.771659 41 H 3.906468 3.820740 2.739676 3.875069 3.819040 42 H 5.344967 6.099457 5.431051 6.173112 6.106487 43 H 4.867171 5.044433 4.688196 5.085136 5.397054 44 H 2.736011 1.091208 2.188964 2.810532 4.234355 45 H 3.312018 1.091441 2.178587 2.765481 4.189006 46 H 6.001467 4.198232 2.769888 2.164881 1.091995 47 H 6.785712 4.710392 3.502151 2.169638 1.092015 48 H 5.788100 4.239786 2.812114 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608793 5.702117 0.000000 20 C 3.595724 2.535414 1.474245 4.227957 0.000000 21 C 4.715930 3.024268 2.501930 3.721211 1.401048 22 C 5.973088 4.402283 3.774169 2.455045 2.421081 23 C 6.315440 5.195705 4.263963 1.438163 2.789794 24 C 5.539921 4.939363 3.765107 2.454998 2.421154 25 C 4.155712 3.758879 2.487239 3.722134 1.400449 26 C 3.861020 6.236322 5.758790 10.319567 6.777481 27 C 4.886737 7.252576 6.585415 10.596395 7.417764 28 C 6.136786 8.537789 7.935463 11.943677 8.799121 29 C 6.574811 8.974335 8.560613 12.967921 9.573780 30 C 5.854495 8.179352 7.946958 12.750285 9.092478 31 C 4.506594 6.813987 6.585663 11.490525 7.752102 32 H 6.802845 8.040659 7.145074 9.018845 7.253704 33 H 5.688111 7.593644 7.199283 11.311500 8.078135 34 H 2.489314 4.244972 3.229123 7.127216 3.829820 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601515 2.936601 37 H 4.818107 2.734896 2.724664 4.588568 2.160818 38 H 6.861870 5.068420 4.649415 2.673558 3.405615 39 H 6.185303 5.879614 4.636446 2.673580 3.405811 40 H 3.776292 4.027403 2.685774 4.597580 2.150696 41 H 4.924930 7.180517 6.337263 9.863894 6.984232 42 H 7.639948 10.041078 9.638724 13.993005 10.647194 43 H 6.488300 8.720039 8.631033 13.624663 9.850627 44 H 3.342952 5.069693 4.941438 9.816827 6.063067 45 H 2.571669 3.923343 3.505818 8.053044 4.429492 46 H 2.756882 4.791185 4.174100 8.553893 5.068605 47 H 2.695083 4.494742 4.395856 9.426941 5.581239 48 H 3.437678 5.711750 5.399170 10.229308 6.520992 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038231 9.086625 9.048502 7.955371 6.740416 27 C 8.739092 9.657152 9.422637 8.215976 7.123603 28 C 10.121001 11.043040 10.790862 9.565857 8.493959 29 C 10.854797 11.875911 11.752466 10.585764 9.433732 30 C 10.305444 11.423945 11.461794 10.391244 9.153570 31 C 8.942487 10.082137 10.175654 9.154061 7.887091 32 H 8.053722 8.509239 8.218718 7.431124 6.914213 33 H 9.089931 10.064564 10.129355 9.234855 8.168250 34 H 5.155054 6.041607 5.872898 4.756721 3.573807 35 H 6.798199 8.069743 8.394604 7.545758 6.169693 36 H 2.924852 4.245392 5.261182 5.279990 4.283670 37 H 1.084665 2.135834 3.386940 3.876055 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150513 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326805 9.130199 8.762013 7.500275 6.509157 42 H 11.934097 12.945613 12.796049 11.609975 10.478170 43 H 11.013419 12.183974 12.307527 11.286107 10.016416 44 H 7.009645 8.170419 8.489812 7.732944 6.498091 45 H 5.364796 6.456128 6.741653 6.029211 4.846722 46 H 6.425401 7.411071 7.280365 6.125291 4.893894 47 H 6.780598 7.934260 8.075950 7.110776 5.798519 48 H 7.825683 8.926527 8.915936 7.805365 6.523537 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533398 5.463432 6.245004 7.015331 7.070312 33 H 3.044913 3.539276 3.907308 3.884255 3.429583 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742977 4.022194 4.969732 5.021720 4.065979 36 H 7.287376 8.326565 9.605333 10.008501 9.167044 37 H 8.326569 9.166225 10.530192 11.147898 10.474827 38 H 10.060553 10.676093 12.062214 12.863691 12.365112 39 H 8.191986 8.270362 9.572113 10.686448 10.632210 40 H 5.930942 6.198322 7.549147 8.540860 8.353779 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990518 4.917612 4.969255 4.035045 45 H 3.457250 4.471189 5.688346 6.113791 5.417554 46 H 3.347467 3.694228 4.800333 5.516635 5.290006 47 H 4.007617 4.731005 5.656725 5.990194 5.435513 48 H 2.667857 3.178189 3.938742 4.281071 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376309 0.000000 33 H 2.972005 4.165201 0.000000 34 H 4.434404 4.966551 4.925402 0.000000 35 H 2.796663 7.125222 4.720294 3.515154 0.000000 36 H 7.805773 8.861830 8.518073 5.285658 5.201922 37 H 9.093304 8.518683 9.254974 5.684077 6.805453 38 H 11.009696 9.277770 10.904839 7.065645 8.938839 39 H 9.467690 7.466513 9.520798 5.037302 8.088519 40 H 7.143587 6.520123 7.581370 2.783065 5.628328 41 H 3.371841 5.124874 4.128294 3.185749 4.516326 42 H 3.388286 7.773728 4.646269 6.937074 6.028479 43 H 2.134549 7.863571 3.942402 6.556770 4.534117 44 H 2.799705 5.165082 2.694299 3.631147 2.580014 45 H 4.099136 4.604483 3.798620 2.526097 3.094587 46 H 4.288505 7.319811 6.177268 2.624048 3.062932 47 H 4.442077 8.545875 6.759372 3.893955 2.514803 48 H 3.111723 7.776582 5.647164 3.725484 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294404 4.960135 4.302288 0.000000 40 H 4.753687 4.298188 4.959725 2.479197 0.000000 41 H 8.257291 8.866616 10.172122 7.449938 5.536352 42 H 11.070711 12.230983 13.937734 11.671653 9.565971 43 H 9.655842 11.097097 13.091924 11.581328 9.260929 44 H 5.955723 7.009107 8.973017 8.261361 6.070411 45 H 4.829073 5.474610 7.277572 6.600976 4.538286 46 H 5.804379 6.861026 8.438283 6.353429 4.009275 47 H 5.388511 6.968889 8.867547 7.527546 5.133059 48 H 6.710705 8.105463 9.918233 8.070878 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484840 5.966567 4.506734 0.000000 45 H 4.552400 7.169213 6.066718 1.778070 0.000000 46 H 3.522710 6.479643 6.126803 4.755431 4.377635 47 H 4.895982 6.910677 6.020164 4.915372 4.848562 48 H 3.518270 5.183620 4.622051 4.442282 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924803767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000028 -0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2634 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2702 2627. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000071 -0.000002909 -0.000001238 2 9 -0.000000983 -0.000001328 -0.000000207 3 9 0.000001112 0.000002909 0.000000915 4 8 0.000000466 0.000000765 0.000000170 5 7 -0.000001766 0.000001037 0.000000760 6 7 -0.000002099 0.000001152 0.000001004 7 7 -0.000002961 0.000002219 0.000001503 8 7 0.000000457 -0.000000960 -0.000000449 9 7 0.000001258 0.000001291 0.000000084 10 6 -0.000002692 0.000002398 0.000001854 11 6 -0.000002527 0.000001018 0.000001265 12 6 -0.000001707 -0.000000345 0.000000428 13 6 -0.000000000 0.000000065 0.000000058 14 6 0.000000461 -0.000001237 -0.000000675 15 6 0.000001953 -0.000000822 -0.000000800 16 6 0.000000653 -0.000001469 -0.000000762 17 6 0.000000211 -0.000002660 -0.000001188 18 6 0.000000519 -0.000001524 -0.000000739 19 6 0.000001444 0.000000554 0.000000337 20 6 0.000000681 -0.000000993 -0.000000624 21 6 0.000000197 -0.000001418 -0.000000732 22 6 0.000000118 -0.000000829 -0.000000409 23 6 0.000000890 0.000000254 -0.000000419 24 6 0.000001472 0.000000726 -0.000000212 25 6 0.000000973 0.000000274 -0.000000209 26 6 -0.000000095 0.000000463 0.000000423 27 6 0.000000642 0.000001462 0.000000327 28 6 0.000000399 0.000001829 0.000000657 29 6 0.000000075 0.000001212 0.000000515 30 6 -0.000000416 0.000000058 0.000000067 31 6 -0.000000552 -0.000000266 -0.000000047 32 1 -0.000002775 0.000002966 0.000002000 33 1 -0.000002521 0.000000683 0.000001113 34 1 0.000000446 0.000000592 0.000000104 35 1 0.000000059 -0.000001670 -0.000000793 36 1 -0.000000013 -0.000003277 -0.000001385 37 1 -0.000000231 -0.000002309 -0.000000869 38 1 0.000000071 -0.000001318 -0.000000524 39 1 0.000001829 0.000001595 0.000000167 40 1 0.000001549 0.000000594 -0.000000162 41 1 0.000000875 0.000002040 0.000000579 42 1 0.000000106 0.000001509 0.000000612 43 1 -0.000000772 -0.000000476 0.000000034 44 1 -0.000001847 -0.000000884 0.000000120 45 1 -0.000001434 -0.000000520 0.000000152 46 1 0.000002240 -0.000000199 -0.000000737 47 1 0.000002241 -0.000001650 -0.000001289 48 1 0.000001922 -0.000000599 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000423 RMS 0.000000084 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 58 72 149 DE= 4.46D-11 DEPred=-2.38D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00199 0.00301 0.00416 0.00560 0.00725 Eigenvalues --- 0.00767 0.00973 0.01041 0.01516 0.01658 Eigenvalues --- 0.01785 0.01854 0.01952 0.02037 0.02111 Eigenvalues --- 0.02146 0.02154 0.02164 0.02182 0.02203 Eigenvalues --- 0.02210 0.02213 0.02234 0.02246 0.02256 Eigenvalues --- 0.02267 0.02280 0.02303 0.02417 0.02428 Eigenvalues --- 0.02497 0.03078 0.03569 0.04506 0.04725 Eigenvalues --- 0.05105 0.05269 0.05388 0.05546 0.05619 Eigenvalues --- 0.05656 0.06058 0.06825 0.07112 0.08003 Eigenvalues --- 0.08191 0.08413 0.08942 0.09378 0.12646 Eigenvalues --- 0.14752 0.15252 0.15775 0.15880 0.15949 Eigenvalues --- 0.15952 0.15976 0.15992 0.16003 0.16007 Eigenvalues --- 0.16019 0.16049 0.16435 0.17651 0.18205 Eigenvalues --- 0.19214 0.19956 0.21661 0.21941 0.22047 Eigenvalues --- 0.22486 0.22854 0.23023 0.23602 0.23866 Eigenvalues --- 0.24344 0.24527 0.24691 0.24933 0.24976 Eigenvalues --- 0.25078 0.25280 0.25926 0.26439 0.28179 Eigenvalues --- 0.29245 0.30103 0.30593 0.30873 0.32527 Eigenvalues --- 0.33347 0.34067 0.34431 0.34559 0.34644 Eigenvalues --- 0.34700 0.34811 0.35011 0.35308 0.35434 Eigenvalues --- 0.35488 0.35501 0.35545 0.35593 0.35723 Eigenvalues --- 0.35946 0.36017 0.36152 0.36592 0.38269 Eigenvalues --- 0.38306 0.39674 0.40494 0.42362 0.42645 Eigenvalues --- 0.42896 0.43624 0.45539 0.45802 0.45864 Eigenvalues --- 0.46722 0.47131 0.47362 0.47622 0.48033 Eigenvalues --- 0.48220 0.49826 0.50533 0.51738 0.53344 Eigenvalues --- 0.54074 0.54804 0.55958 0.56098 0.60436 Eigenvalues --- 0.66106 0.68528 1.30143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.00606190D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99157218D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71773 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.400339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947534 6.664973 2 9 0 -2.011428 10.803168 2.889720 3 9 0 2.350519 9.529327 -0.057322 4 8 0 1.107026 8.410681 4.442313 5 7 0 1.134141 11.170776 5.057467 6 7 0 2.182779 10.901518 5.860764 7 7 0 2.701580 12.555804 4.412603 8 7 0 -0.483075 7.355950 6.490683 9 7 0 3.712693 4.224892 12.039303 10 6 0 3.095467 11.756200 5.439131 11 6 0 1.462049 12.153126 4.199054 12 6 0 -0.086748 10.392970 5.137947 13 6 0 -0.044982 9.172823 4.182741 14 6 0 -1.330248 8.307988 4.366149 15 6 0 -1.303600 7.079406 3.446994 16 6 0 -1.463263 7.860871 5.798779 17 6 0 -2.194699 7.255975 8.035856 18 6 0 -0.876005 7.013148 7.769686 19 6 0 2.938076 4.698199 11.320452 20 6 0 0.107467 6.424418 8.696819 21 6 0 -0.143002 6.371960 10.074299 22 6 0 0.779593 5.803744 10.938391 23 6 0 1.975759 5.285695 10.427642 24 6 0 2.242400 5.340195 9.055305 25 6 0 1.310169 5.907500 8.199267 26 6 0 0.061129 9.664453 2.744145 27 6 0 1.175343 9.353113 1.965871 28 6 0 1.265913 9.842400 0.671860 29 6 0 0.286739 10.640927 0.103436 30 6 0 -0.829752 10.957569 0.870875 31 6 0 -0.920156 10.467493 2.162855 32 1 0 4.075930 11.809002 5.890684 33 1 0 0.774301 12.537281 3.458040 34 1 0 0.973665 7.975161 5.303820 35 1 0 -2.195491 8.928292 4.118795 36 1 0 -2.751214 7.051484 8.938416 37 1 0 -1.057098 6.792501 10.479357 38 1 0 0.584381 5.766266 12.004024 39 1 0 3.171388 4.937442 8.667839 40 1 0 1.505810 5.947201 7.134004 41 1 0 1.965635 8.736286 2.373686 42 1 0 0.400116 11.002528 -0.911410 43 1 0 -1.629009 11.578388 0.483647 44 1 0 -0.935041 11.038168 4.903741 45 1 0 -0.171262 10.052955 6.171626 46 1 0 -0.415685 6.478950 3.655584 47 1 0 -2.191479 6.465244 3.611229 48 1 0 -1.283142 7.386040 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828329 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660497 4.226026 4.800454 0.000000 5 N 5.455303 3.837821 5.507721 2.827945 0.000000 6 N 5.987680 5.140832 6.077399 3.061620 1.348120 7 N 7.641815 5.253889 5.409532 4.441343 2.188839 8 N 2.555507 5.214030 7.458498 2.799411 4.384335 9 N 9.343823 12.639389 13.278587 9.056743 10.180387 10 C 7.260457 5.786894 5.977031 4.017467 2.082111 11 C 6.584015 3.949910 5.078429 3.767109 1.345142 12 C 4.072477 2.987839 5.803186 2.416293 1.449838 13 C 4.022179 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882755 2.440625 3.840142 15 C 3.723279 3.831185 5.624494 2.928152 5.027476 16 C 1.734116 4.173754 7.184887 2.957817 4.272181 17 C 1.716956 6.252910 9.556499 5.014807 5.939499 18 C 2.539531 6.282317 8.831969 4.117879 5.355622 19 C 8.188708 11.525862 12.374925 8.027707 9.185501 20 C 3.984514 7.575327 9.555456 4.800540 6.068514 21 C 4.696658 8.645507 10.901209 6.118678 7.058919 22 C 6.071681 9.877507 11.715523 7.007308 7.969694 23 C 6.755360 10.156793 11.317391 6.807673 8.011323 24 C 6.293536 9.271114 10.029979 5.656558 7.155880 25 C 4.977568 7.949331 9.075859 4.519058 6.132208 26 C 5.240835 2.369252 3.620467 2.355763 2.961727 27 C 6.417437 3.621003 2.346359 2.650587 3.586581 28 C 7.575753 4.072216 1.343909 4.036258 4.584266 29 C 7.801875 3.615422 2.349614 4.946991 5.053835 30 C 6.868976 2.344341 3.607707 4.795093 4.629242 31 C 5.549114 1.353472 4.062838 3.679113 3.618498 32 H 8.065834 6.861006 6.599450 4.739278 3.123412 33 H 6.731863 3.330228 4.887742 4.255388 2.134241 34 H 4.165479 4.768258 5.749174 0.974504 3.209111 35 H 2.834440 2.249370 6.202210 3.358453 4.122656 36 H 2.452819 7.156056 10.634410 6.078517 6.864861 37 H 4.417723 8.637059 11.407176 6.614215 7.305321 38 H 6.771090 10.732155 12.757583 8.027799 8.818482 39 H 7.120635 9.729079 9.893819 5.846371 7.485961 40 H 4.918539 7.346110 8.078386 3.670553 5.633461 41 H 6.582492 4.511688 2.585894 2.263282 3.717634 42 H 8.834333 4.505982 2.589182 5.989970 6.016194 43 H 7.291883 2.556638 4.508652 5.761188 5.359195 44 H 4.094725 2.295674 6.138701 3.359560 2.079118 45 H 3.531325 3.836657 6.740427 2.705847 2.048158 46 H 4.207401 4.672452 5.544579 2.582475 5.136193 47 H 3.481071 4.401202 6.593680 3.918617 5.940824 48 H 4.619244 3.528194 4.881579 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480472 6.441966 0.000000 9 N 9.224549 11.339885 7.628576 0.000000 10 C 1.319566 1.359512 5.768356 10.033137 0.000000 11 C 2.201648 1.320678 5.661093 11.375051 2.088874 12 C 2.435537 3.602603 3.348202 10.005481 3.474997 13 C 3.281321 4.363600 2.969773 10.016372 4.256146 14 C 4.615369 5.856768 2.477443 10.048892 5.712128 15 C 5.708736 6.853087 3.164457 10.350808 6.722559 16 C 4.747947 6.427270 1.301709 8.885663 6.007076 17 C 6.097813 8.074014 2.308075 7.753214 7.414908 18 C 5.302788 7.402037 1.381215 6.860040 6.610644 19 C 8.298183 10.465002 6.488034 1.157928 9.188585 20 C 5.691621 7.916933 2.466481 5.385886 6.925935 21 C 6.609087 8.853608 3.731780 4.830893 7.807849 22 C 7.330657 9.584898 4.877067 3.508256 8.428338 23 C 7.241319 9.463720 5.082467 2.596092 8.246601 24 C 6.413810 8.592470 4.250737 3.508548 7.414146 25 C 5.583033 7.776554 2.869319 4.832098 6.709168 26 C 3.968003 4.256248 4.434174 11.372015 4.565695 27 C 4.310763 4.309656 5.216602 11.584940 4.639531 28 C 5.374672 4.839097 6.565067 12.913632 5.453143 29 C 6.067100 5.297842 7.223616 13.977396 6.132082 30 C 5.829020 5.250571 6.683868 13.809292 6.075699 31 C 4.846764 4.747566 5.348162 12.568914 5.340411 32 H 2.099629 2.152039 6.401109 9.770168 1.080738 33 H 3.229956 2.150800 6.133850 12.303172 3.150019 34 H 3.214919 4.976168 1.978423 8.181291 4.337811 35 H 5.108554 6.101350 3.321217 10.943631 6.142849 36 H 6.974166 8.972930 3.350902 7.706310 8.280279 37 H 6.979414 9.173267 4.068967 5.637105 8.202803 38 H 8.164884 10.402405 5.836393 3.487609 9.234862 39 H 6.665375 8.738832 4.893290 3.488196 7.544918 40 H 5.159911 7.246345 2.520734 5.647889 6.256522 41 H 4.110364 4.391756 4.985095 10.808748 4.448972 42 H 7.003601 6.004542 8.298707 14.987678 6.939907 43 H 6.625803 5.928410 7.431463 14.701730 6.849023 44 H 3.264256 3.971076 4.035020 10.905888 4.128826 45 H 2.521548 4.196622 2.733653 9.136797 3.756210 46 H 5.583363 6.871578 2.968411 9.613066 6.584725 47 H 6.623826 7.853607 3.464572 10.531422 7.699821 48 H 6.029614 6.830797 4.169454 11.308851 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339703 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827268 3.914046 2.551046 1.534591 0.000000 16 C 5.435074 2.956859 2.518793 1.506664 2.483359 17 C 7.216297 4.762569 4.810622 3.914174 4.677915 18 C 6.680964 4.355705 4.268603 3.669743 4.344295 19 C 10.414841 8.933272 8.936880 8.922528 9.254908 20 C 7.408298 5.334107 5.287143 4.936554 5.475472 21 C 8.397415 6.367044 6.524178 6.143349 6.765252 22 C 9.284346 7.446925 7.594039 7.342822 7.879597 23 C 9.285517 7.636692 7.628365 7.536952 7.918400 24 C 8.402866 6.804495 6.607801 6.599984 6.859455 25 C 7.418397 5.607361 5.350818 5.237074 5.548807 26 C 3.205127 2.506571 1.523981 2.531170 3.006484 27 C 3.592963 3.568788 2.536968 3.623755 3.675408 28 C 4.221259 4.698804 3.806976 4.768883 4.683792 29 C 4.521304 5.054432 4.348114 5.121325 5.137411 30 C 4.214082 4.367921 3.843129 4.414489 4.679858 31 C 3.558423 3.090518 2.553828 3.112256 3.643511 32 H 3.132475 4.460902 5.181546 6.618766 7.568358 33 H 1.081515 2.856845 3.537795 4.810479 5.840051 34 H 4.349071 2.645333 1.931024 2.509585 3.071826 35 H 4.876843 2.762381 2.165312 1.092980 2.159899 36 H 8.138789 5.719131 5.868578 4.950108 5.679091 37 H 8.632764 6.514262 6.807179 6.304175 7.042528 38 H 10.123233 8.306612 8.554133 8.274255 8.860676 39 H 8.657828 7.269001 6.956982 7.080243 7.202136 40 H 6.865082 5.126923 4.638917 4.612761 4.771658 41 H 3.906452 3.820735 2.739676 3.875073 3.819050 42 H 5.344944 6.099453 5.431050 6.173114 6.106490 43 H 4.867157 5.044432 4.688196 5.085135 5.397050 44 H 2.736011 1.091208 2.188963 2.810530 4.234353 45 H 3.312018 1.091441 2.178587 2.765484 4.189009 46 H 6.001460 4.198232 2.769886 2.164881 1.091995 47 H 6.785707 4.710392 3.502151 2.169638 1.092015 48 H 5.788094 4.239787 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861019 6.236324 5.758794 10.319572 6.777486 27 C 4.886738 7.252578 6.585418 10.596398 7.417768 28 C 6.136788 8.537791 7.935466 11.943679 8.799124 29 C 6.574812 8.974337 8.560616 12.967925 9.573783 30 C 5.854495 8.179354 7.946961 12.750291 9.092483 31 C 4.506594 6.813989 6.585667 11.490531 7.752107 32 H 6.802856 8.040684 7.145105 9.018904 7.253747 33 H 5.688107 7.593652 7.199295 11.311528 8.078154 34 H 2.489310 4.244971 3.229124 7.127220 3.829823 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734893 2.724664 4.588568 2.160818 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636445 2.673580 3.405811 40 H 3.776289 4.027405 2.685774 4.597580 2.150696 41 H 4.924932 7.180520 6.337266 9.863895 6.984235 42 H 7.639950 10.041080 9.638727 13.993008 10.647197 43 H 6.488300 8.720042 8.631037 13.624670 9.850633 44 H 3.342953 5.069701 4.941448 9.816844 6.063081 45 H 2.571675 3.923359 3.505836 8.053063 4.429512 46 H 2.756885 4.791184 4.174099 8.553888 5.068601 47 H 2.695078 4.494729 4.395843 9.426924 5.581223 48 H 3.437677 5.711744 5.399167 10.229305 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038242 9.086636 9.048507 7.955369 6.740412 27 C 8.739102 9.657161 9.422639 8.215972 7.123598 28 C 10.121011 11.043049 10.790864 9.565852 8.493954 29 C 10.854808 11.875921 11.752470 10.585761 9.433728 30 C 10.305457 11.423957 11.461800 10.391241 9.153567 31 C 8.942500 10.082150 10.175661 9.154060 7.887088 32 H 8.053784 8.509308 8.218774 7.431159 6.914240 33 H 9.089967 10.064602 10.129381 9.234865 8.168255 34 H 5.155062 6.041615 5.872902 4.756719 3.573804 35 H 6.798203 8.069747 8.394605 7.545756 6.169691 36 H 2.924850 4.245392 5.261186 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326813 9.130207 8.762014 7.500271 6.509152 42 H 11.934108 12.945623 12.796052 11.609971 10.478165 43 H 11.013433 12.183988 12.307534 11.286105 10.016413 44 H 7.009671 8.170445 8.489829 7.732949 6.498093 45 H 5.364828 6.456158 6.741673 6.029219 4.846728 46 H 6.425395 7.411065 7.280360 6.125289 4.893893 47 H 6.780577 7.934239 8.075933 7.110764 5.798509 48 H 7.825677 8.926522 8.915933 7.805363 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533392 5.463420 6.244985 7.015312 7.070299 33 H 3.044898 3.539255 3.907283 3.884230 3.429562 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022198 4.969736 5.021723 4.065980 36 H 7.287378 8.326567 9.605335 10.008503 9.167046 37 H 8.326587 9.166240 10.530207 11.147915 10.474846 38 H 10.060568 10.676105 12.062226 12.863705 12.365129 39 H 8.191978 8.270352 9.572102 10.686437 10.632201 40 H 5.930930 6.198309 7.549135 8.540848 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990515 4.917609 4.969253 4.035046 45 H 3.457249 4.471185 5.688342 6.113788 5.417554 46 H 3.347462 3.694227 4.800331 5.516630 5.289999 47 H 4.007620 4.731012 5.656734 5.990201 5.435515 48 H 2.667860 3.178202 3.938754 4.281076 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376302 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966567 4.925402 0.000000 35 H 2.796663 7.125223 4.720282 3.515152 0.000000 36 H 7.805774 8.861858 8.518083 5.285658 5.201921 37 H 9.093323 8.518754 9.255021 5.684088 6.805460 38 H 11.009713 9.277850 10.904887 7.065656 8.938844 39 H 9.467683 7.466534 9.520797 5.037296 8.088515 40 H 7.143576 6.520128 7.581357 2.783051 5.628323 41 H 3.371842 5.124862 4.128276 3.185750 4.516331 42 H 3.388286 7.773705 4.646243 6.937074 6.028482 43 H 2.134549 7.863559 3.942384 6.556769 4.534117 44 H 2.799706 5.165081 2.694298 3.631147 2.580011 45 H 4.099138 4.604484 3.798620 2.526098 3.094589 46 H 4.288497 7.319818 6.177254 2.624048 3.062932 47 H 4.442077 8.545881 6.759360 3.893950 2.514805 48 H 3.111718 7.776590 5.647150 3.725488 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294410 4.960135 4.302288 0.000000 40 H 4.753693 4.298188 4.959724 2.479196 0.000000 41 H 8.257293 8.866629 10.172133 7.449927 5.536340 42 H 11.070713 12.231000 13.937748 11.671642 9.565959 43 H 9.655844 11.097117 13.091942 11.581320 9.260918 44 H 5.955731 7.009142 8.973049 8.261359 6.070401 45 H 4.829089 5.474652 7.277607 6.600975 4.538277 46 H 5.804378 6.861021 8.438276 6.353427 4.009277 47 H 5.388497 6.968866 8.867523 7.527538 5.133055 48 H 6.710697 8.105457 9.918227 8.070877 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484837 5.966565 4.506736 0.000000 45 H 4.552394 7.169209 6.066719 1.778070 0.000000 46 H 3.522714 6.479639 6.126794 4.755429 4.377639 47 H 4.895992 6.910686 6.020165 4.915370 4.848564 48 H 3.518288 5.183626 4.622045 4.442279 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920783575 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000019 0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3615 727. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000079 -0.000002953 -0.000001252 2 9 -0.000000984 -0.000001341 -0.000000310 3 9 0.000001006 0.000002878 0.000000870 4 8 0.000000457 0.000000780 0.000000341 5 7 -0.000002086 0.000000489 0.000001036 6 7 -0.000002055 0.000001554 0.000001179 7 7 -0.000002775 0.000002130 0.000001855 8 7 0.000000617 -0.000000860 -0.000000573 9 7 0.000001239 0.000001284 0.000000116 10 6 -0.000002586 0.000002224 0.000001567 11 6 -0.000002589 0.000001223 0.000001185 12 6 -0.000001309 -0.000000255 0.000000222 13 6 -0.000000229 0.000000035 0.000000021 14 6 0.000000637 -0.000001022 -0.000000547 15 6 0.000001752 -0.000000838 -0.000000883 16 6 0.000000332 -0.000001644 -0.000000730 17 6 0.000000143 -0.000002636 -0.000001051 18 6 0.000000426 -0.000001484 -0.000000779 19 6 0.000001300 0.000000670 0.000000131 20 6 0.000000576 -0.000000870 -0.000000507 21 6 0.000000171 -0.000001438 -0.000000639 22 6 0.000000268 -0.000000768 -0.000000442 23 6 0.000000915 0.000000237 -0.000000189 24 6 0.000001314 0.000000744 -0.000000276 25 6 0.000001322 0.000000109 -0.000000313 26 6 -0.000000011 0.000000325 -0.000000001 27 6 0.000000489 0.000001435 0.000000521 28 6 0.000000576 0.000001858 0.000000663 29 6 0.000000098 0.000001202 0.000000358 30 6 -0.000000415 0.000000130 0.000000247 31 6 -0.000000486 -0.000000219 0.000000055 32 1 -0.000002828 0.000002941 0.000001991 33 1 -0.000002634 0.000000918 0.000000953 34 1 0.000000543 0.000000571 0.000000037 35 1 0.000000134 -0.000001772 -0.000000744 36 1 0.000000070 -0.000003307 -0.000001362 37 1 -0.000000260 -0.000002248 -0.000000841 38 1 0.000000064 -0.000001268 -0.000000494 39 1 0.000001876 0.000001511 0.000000117 40 1 0.000001519 0.000000521 -0.000000197 41 1 0.000000826 0.000002021 0.000000595 42 1 0.000000121 0.000001495 0.000000585 43 1 -0.000000846 -0.000000449 0.000000047 44 1 -0.000001883 -0.000000924 0.000000169 45 1 -0.000001472 -0.000000551 0.000000167 46 1 0.000002283 -0.000000196 -0.000000701 47 1 0.000002318 -0.000001608 -0.000001343 48 1 0.000001976 -0.000000638 -0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000068 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 58 72 150 DE= -2.91D-11 DEPred=-1.40D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00204 0.00296 0.00402 0.00522 0.00647 Eigenvalues --- 0.00754 0.00981 0.01083 0.01538 0.01661 Eigenvalues --- 0.01782 0.01861 0.01952 0.02036 0.02111 Eigenvalues --- 0.02146 0.02152 0.02164 0.02182 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02245 0.02256 Eigenvalues --- 0.02268 0.02278 0.02303 0.02407 0.02444 Eigenvalues --- 0.02498 0.03078 0.03564 0.04503 0.04685 Eigenvalues --- 0.05038 0.05306 0.05376 0.05542 0.05614 Eigenvalues --- 0.05658 0.06049 0.06821 0.07105 0.08030 Eigenvalues --- 0.08338 0.08427 0.08935 0.09404 0.12680 Eigenvalues --- 0.14740 0.15265 0.15777 0.15885 0.15951 Eigenvalues --- 0.15962 0.15976 0.15991 0.16003 0.16007 Eigenvalues --- 0.16018 0.16051 0.16433 0.17638 0.18198 Eigenvalues --- 0.19123 0.19902 0.21640 0.21970 0.22103 Eigenvalues --- 0.22415 0.22845 0.23001 0.23604 0.23847 Eigenvalues --- 0.24349 0.24528 0.24690 0.24949 0.24986 Eigenvalues --- 0.25075 0.25281 0.25924 0.26392 0.28239 Eigenvalues --- 0.29253 0.29994 0.30579 0.30882 0.32510 Eigenvalues --- 0.33389 0.34089 0.34466 0.34559 0.34644 Eigenvalues --- 0.34715 0.34826 0.35046 0.35308 0.35437 Eigenvalues --- 0.35489 0.35505 0.35548 0.35593 0.35752 Eigenvalues --- 0.35979 0.36018 0.36156 0.36763 0.38199 Eigenvalues --- 0.38312 0.39657 0.40505 0.42393 0.42699 Eigenvalues --- 0.42896 0.43622 0.45535 0.45813 0.45875 Eigenvalues --- 0.46719 0.47163 0.47406 0.47622 0.48034 Eigenvalues --- 0.48230 0.49821 0.50595 0.51877 0.53345 Eigenvalues --- 0.54093 0.54862 0.56002 0.56048 0.60426 Eigenvalues --- 0.66053 0.68455 1.30175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.58936365D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04142490D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002693 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 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R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 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D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01954 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.046830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947538 6.664970 2 9 0 -2.011428 10.803167 2.889720 3 9 0 2.350524 9.529334 -0.057318 4 8 0 1.107027 8.410679 4.442313 5 7 0 1.134130 11.170773 5.057479 6 7 0 2.182767 10.901514 5.860778 7 7 0 2.701567 12.555807 4.412624 8 7 0 -0.483079 7.355937 6.490674 9 7 0 3.712702 4.224906 12.039297 10 6 0 3.095454 11.756199 5.439149 11 6 0 1.462037 12.153127 4.199071 12 6 0 -0.086756 10.392960 5.137952 13 6 0 -0.044984 9.172817 4.182740 14 6 0 -1.330248 8.307978 4.366141 15 6 0 -1.303590 7.079397 3.446984 16 6 0 -1.463267 7.860860 5.798770 17 6 0 -2.194697 7.255982 8.035855 18 6 0 -0.876006 7.013146 7.769680 19 6 0 2.938081 4.698209 11.320446 20 6 0 0.107467 6.424418 8.696813 21 6 0 -0.142980 6.372006 10.074298 22 6 0 0.779617 5.803794 10.938392 23 6 0 1.975762 5.285701 10.427636 24 6 0 2.242379 5.340154 9.055292 25 6 0 1.310147 5.907456 8.199254 26 6 0 0.061130 9.664452 2.744145 27 6 0 1.175344 9.353114 1.965872 28 6 0 1.265918 9.842407 0.671863 29 6 0 0.286746 10.640938 0.103441 30 6 0 -0.829746 10.957578 0.870880 31 6 0 -0.920154 10.467495 2.162856 32 1 0 4.075915 11.809003 5.890705 33 1 0 0.774290 12.537285 3.458058 34 1 0 0.973664 7.975152 5.303816 35 1 0 -2.195492 8.928278 4.118783 36 1 0 -2.751208 7.051497 8.938418 37 1 0 -1.057058 6.792583 10.479360 38 1 0 0.584424 5.766352 12.004029 39 1 0 3.171351 4.937366 8.667822 40 1 0 1.505770 5.947121 7.133986 41 1 0 1.965635 8.736284 2.373687 42 1 0 0.400125 11.002543 -0.911403 43 1 0 -1.629002 11.578399 0.483653 44 1 0 -0.935052 11.038155 4.903749 45 1 0 -0.171271 10.052939 6.171629 46 1 0 -0.415677 6.478941 3.655583 47 1 0 -2.191470 6.465234 3.611209 48 1 0 -1.283120 7.386032 2.398812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828324 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660495 4.226027 4.800453 0.000000 5 N 5.455285 3.837818 5.507730 2.827947 0.000000 6 N 5.987663 5.140830 6.077407 3.061621 1.348121 7 N 7.641797 5.253885 5.409543 4.441342 2.188839 8 N 2.555507 5.214030 7.458496 2.799411 4.384333 9 N 9.343822 12.639380 13.278576 9.056732 10.180367 10 C 7.260440 5.786891 5.977039 4.017466 2.082112 11 C 6.583997 3.949906 5.078439 3.767110 1.345143 12 C 4.072460 2.987839 5.803190 2.416292 1.449838 13 C 4.022173 2.863013 4.882997 1.405475 2.479375 14 C 2.842634 2.978220 5.882753 2.440626 3.840143 15 C 3.723292 3.831193 5.624489 2.928150 5.027477 16 C 1.734116 4.173754 7.184886 2.957818 4.272178 17 C 1.716956 6.252904 9.556496 5.014803 5.939477 18 C 2.539531 6.282312 8.831965 4.117874 5.355608 19 C 8.188708 11.525854 12.374915 8.027697 9.185482 20 C 3.984513 7.575321 9.555450 4.800534 6.068498 21 C 4.696659 8.645487 10.901190 6.118657 7.058870 22 C 6.071681 9.877489 11.715504 7.007288 7.969647 23 C 6.755359 10.156786 11.317382 6.807664 8.011304 24 C 6.293534 9.271120 10.029984 5.656565 7.155895 25 C 4.977566 7.949340 9.075867 4.519070 6.132229 26 C 5.240831 2.369253 3.620467 2.355763 2.961730 27 C 6.417433 3.621004 2.346359 2.650586 3.586588 28 C 7.575751 4.072216 1.343909 4.036258 4.584272 29 C 7.801873 3.615422 2.349614 4.946991 5.053838 30 C 6.868974 2.344340 3.607707 4.795093 4.629242 31 C 5.549110 1.353472 4.062838 3.679113 3.618497 32 H 8.065817 6.861003 6.599458 4.739277 3.123412 33 H 6.731846 3.330225 4.887755 4.255391 2.134242 34 H 4.165477 4.768260 5.749173 0.974504 3.209116 35 H 2.834442 2.249374 6.202205 3.358453 4.122658 36 H 2.452821 7.156049 10.634407 6.078512 6.864835 37 H 4.417725 8.637027 11.407147 6.614185 7.305247 38 H 6.771092 10.732128 12.757556 8.027772 8.818417 39 H 7.120632 9.729094 9.893836 5.846389 7.486000 40 H 4.918534 7.346132 8.078410 3.670588 5.633518 41 H 6.582488 4.511688 2.585895 2.263281 3.717644 42 H 8.834332 4.505982 2.589182 5.989970 6.016197 43 H 7.291880 2.556637 4.508652 5.761188 5.359193 44 H 4.094702 2.295674 6.138708 3.359560 2.079118 45 H 3.531306 3.836658 6.740430 2.705845 2.048158 46 H 4.207409 4.672462 5.544583 2.582476 5.136195 47 H 3.481094 4.401207 6.593672 3.918618 5.940825 48 H 4.619259 3.528206 4.881566 3.307355 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480471 6.441964 0.000000 9 N 9.224526 11.339860 7.628574 0.000000 10 C 1.319566 1.359512 5.768354 10.033111 0.000000 11 C 2.201648 1.320677 5.661091 11.375030 2.088874 12 C 2.435537 3.602603 3.348199 10.005464 3.474997 13 C 3.281322 4.363600 2.969771 10.016362 4.256145 14 C 4.615370 5.856768 2.477441 10.048887 5.712128 15 C 5.708736 6.853087 3.164452 10.350804 6.722558 16 C 4.747946 6.427267 1.301709 8.885661 6.007074 17 C 6.097791 8.073991 2.308075 7.753214 7.414886 18 C 5.302773 7.402022 1.381215 6.860040 6.610629 19 C 8.298161 10.464979 6.488032 1.157928 9.188561 20 C 5.691604 7.916916 2.466480 5.385886 6.925918 21 C 6.609031 8.853552 3.731776 4.830894 7.807791 22 C 7.330603 9.584843 4.877063 3.508257 8.428280 23 C 7.241298 9.463699 5.082465 2.596092 8.246579 24 C 6.413829 8.592489 4.250738 3.508548 7.414166 25 C 5.583059 7.776579 2.869321 4.832098 6.709195 26 C 3.968005 4.256249 4.434172 11.372004 4.565696 27 C 4.310769 4.309662 5.216600 11.584929 4.639536 28 C 5.374677 4.839103 6.565065 12.913621 5.453148 29 C 6.067101 5.297843 7.223614 13.977385 6.132082 30 C 5.829019 5.250568 6.683867 13.809281 6.075696 31 C 4.846763 4.747564 5.348161 12.568903 5.340408 32 H 2.099629 2.152039 6.401108 9.770139 1.080738 33 H 3.229956 2.150799 6.133849 12.303153 3.150019 34 H 3.214924 4.976170 1.978423 8.181282 4.337814 35 H 5.108557 6.101351 3.321217 10.943628 6.142850 36 H 6.974138 8.972903 3.350902 7.706309 8.280251 37 H 6.979332 9.173183 4.068960 5.637107 8.202717 38 H 8.164810 10.402327 5.836388 3.487610 9.234781 39 H 6.665422 8.738880 4.893293 3.488195 7.544970 40 H 5.159980 7.246410 2.520740 5.647889 6.256593 41 H 4.110373 4.391766 4.985092 10.808737 4.448982 42 H 7.003603 6.004542 8.298706 14.987666 6.939907 43 H 6.625800 5.928404 7.431462 14.701719 6.849018 44 H 3.264256 3.971078 4.035014 10.905871 4.128828 45 H 2.521547 4.196622 2.733649 9.136780 3.756210 46 H 5.583364 6.871580 2.968401 9.613056 6.584725 47 H 6.623827 7.853607 3.464573 10.531428 7.699821 48 H 6.029610 6.830793 4.169449 11.308841 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339704 1.550136 0.000000 14 C 4.754991 2.547374 1.559964 0.000000 15 C 5.827269 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956855 2.518792 1.506664 2.483361 17 C 7.216276 4.762550 4.810615 3.914175 4.677926 18 C 6.680950 4.355691 4.268596 3.669742 4.344297 19 C 10.414821 8.933256 8.936870 8.922524 9.254904 20 C 7.408283 5.334093 5.287135 4.936552 5.475472 21 C 8.397365 6.367004 6.524156 6.143342 6.765258 22 C 9.284297 7.446888 7.594018 7.342816 7.879601 23 C 9.285498 7.636677 7.628356 7.536948 7.918396 24 C 8.402881 6.804504 6.607806 6.599983 6.859445 25 C 7.418419 5.607375 5.350827 5.237074 5.548796 26 C 3.205129 2.506572 1.523982 2.531170 3.006485 27 C 3.592971 3.568791 2.536969 3.623753 3.675404 28 C 4.221266 4.698807 3.806976 4.768882 4.683790 29 C 4.521306 5.054434 4.348115 5.121326 5.137414 30 C 4.214080 4.367921 3.843129 4.414491 4.679864 31 C 3.558421 3.090518 2.553829 3.112258 3.643516 32 H 3.132476 4.460902 5.181546 6.618766 7.568356 33 H 1.081515 2.856847 3.537798 4.810481 5.840055 34 H 4.349074 2.645335 1.931025 2.509584 3.071821 35 H 4.876845 2.762384 2.165312 1.092980 2.159899 36 H 8.138763 5.719110 5.868571 4.950110 5.679104 37 H 8.632688 6.514203 6.807146 6.304166 7.042539 38 H 10.123165 8.306563 8.554105 8.274247 8.860683 39 H 8.657868 7.269026 6.956997 7.080245 7.202121 40 H 6.865140 5.126965 4.638944 4.612765 4.771639 41 H 3.906463 3.820739 2.739675 3.875069 3.819041 42 H 5.344946 6.099454 5.431051 6.173114 6.106493 43 H 4.867152 5.044432 4.688196 5.085137 5.397058 44 H 2.736013 1.091208 2.188964 2.810529 4.234354 45 H 3.312019 1.091441 2.178587 2.765484 4.189008 46 H 6.001465 4.198232 2.769888 2.164881 1.091995 47 H 6.785707 4.710392 3.502151 2.169638 1.092015 48 H 5.788093 4.239787 2.812114 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715929 3.024270 2.501930 3.721212 1.401048 22 C 5.973086 4.402285 3.774169 2.455047 2.421081 23 C 6.315438 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454999 2.421154 25 C 4.155711 3.758877 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758789 10.319562 6.777480 27 C 4.886737 7.252574 6.585413 10.596388 7.417762 28 C 6.136787 8.537788 7.935462 11.943669 8.799118 29 C 6.574812 8.974334 8.560612 12.967915 9.573778 30 C 5.854496 8.179350 7.946957 12.750281 9.092478 31 C 4.506594 6.813984 6.585662 11.490522 7.752101 32 H 6.802854 8.040661 7.145090 9.018877 7.253729 33 H 5.688106 7.593633 7.199283 11.311510 8.078141 34 H 2.489312 4.244968 3.229120 7.127211 3.829818 35 H 2.120823 4.259111 4.328721 9.803622 5.703621 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818105 2.734900 2.724664 4.588569 2.160818 38 H 6.861868 5.068424 4.649415 2.673559 3.405615 39 H 6.185302 5.879612 4.636445 2.673580 3.405811 40 H 3.776291 4.027399 2.685772 4.597581 2.150696 41 H 4.924930 7.180515 6.337260 9.863884 6.984228 42 H 7.639950 10.041078 9.638724 13.992998 10.647192 43 H 6.488300 8.720037 8.631033 13.624660 9.850627 44 H 3.342945 5.069677 4.941432 9.816827 6.063065 45 H 2.571671 3.923335 3.505818 8.053045 4.429495 46 H 2.756882 4.791189 4.174096 8.553878 5.068595 47 H 2.695084 4.494751 4.395855 9.426931 5.581232 48 H 3.437678 5.711754 5.399168 10.229296 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038222 9.086616 9.048498 7.955374 6.740421 27 C 8.739082 9.657141 9.422630 8.215977 7.123607 28 C 10.120991 11.043029 10.790855 9.565858 8.493963 29 C 10.854789 11.875902 11.752461 10.585766 9.433737 30 C 10.305437 11.423937 11.461791 10.391247 9.153576 31 C 8.942480 10.082130 10.175652 9.154065 7.887097 32 H 8.053723 8.509245 8.218750 7.431182 6.914269 33 H 9.089922 10.064558 10.129365 9.234880 8.168275 34 H 5.155043 6.041597 5.872894 4.756724 3.573814 35 H 6.798198 8.069742 8.394603 7.545757 6.169693 36 H 2.924857 4.245396 5.261184 5.279988 4.283667 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392124 2.145325 1.083807 41 H 8.326793 9.130187 8.762005 7.500275 6.509160 42 H 11.934088 12.945603 12.796043 11.609976 10.478174 43 H 11.013413 12.183968 12.307525 11.286110 10.016421 44 H 7.009630 8.170407 8.489811 7.732955 6.498104 45 H 5.364783 6.456118 6.741655 6.029226 4.846741 46 H 6.425396 7.411063 7.280351 6.125272 4.893875 47 H 6.780599 7.934259 8.075940 7.110757 5.798500 48 H 7.825679 8.926521 8.915925 7.805350 6.523523 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533393 5.463425 6.244989 7.015312 7.070296 33 H 3.044903 3.539266 3.907294 3.884235 3.429562 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742977 4.022194 4.969733 5.021721 4.065980 36 H 7.287372 8.326562 9.605332 10.008500 9.167042 37 H 8.326555 9.166210 10.530177 11.147885 10.474815 38 H 10.060540 10.676078 12.062199 12.863677 12.365101 39 H 8.191994 8.270368 9.572118 10.686453 10.632217 40 H 5.930956 6.198335 7.549159 8.540872 8.353790 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746512 3.990521 4.917615 4.969258 4.035049 45 H 3.457250 4.471187 5.688344 6.113789 5.417555 46 H 3.347469 3.694231 4.800338 5.516641 5.290011 47 H 4.007618 4.731006 5.656729 5.990200 5.435517 48 H 2.667857 3.178191 3.938747 4.281077 3.911019 31 32 33 34 35 31 C 0.000000 32 H 6.376300 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434405 4.966570 4.925407 0.000000 35 H 2.796663 7.125224 4.720285 3.515153 0.000000 36 H 7.805769 8.861829 8.518060 5.285654 5.201923 37 H 9.093292 8.518664 9.254951 5.684062 6.805451 38 H 11.009685 9.277762 10.904825 7.065632 8.938837 39 H 9.467698 7.466592 9.520835 5.037311 8.088519 40 H 7.143599 6.520203 7.581409 2.783086 5.628329 41 H 3.371842 5.124870 4.128289 3.185747 4.516326 42 H 3.388286 7.773704 4.646248 6.937073 6.028480 43 H 2.134549 7.863553 3.942380 6.556770 4.534118 44 H 2.799709 5.165082 2.694302 3.631149 2.580012 45 H 4.099139 4.604483 3.798621 2.526099 3.094593 46 H 4.288507 7.319817 6.177262 2.624040 3.062932 47 H 4.442078 8.545881 6.759363 3.893949 2.514803 48 H 3.111725 7.776583 5.647154 3.725477 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304709 0.000000 38 H 4.709141 2.464189 0.000000 39 H 6.294401 4.960136 4.302289 0.000000 40 H 4.753681 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866599 10.172105 7.449944 5.536366 42 H 11.070711 12.230970 13.937720 11.671658 9.565982 43 H 9.655839 11.097086 13.091914 11.581335 9.260940 44 H 5.955705 7.009080 8.972998 8.261381 6.070436 45 H 4.829063 5.474586 7.277554 6.600999 4.538319 46 H 5.804384 6.861026 8.438278 6.353405 4.009249 47 H 5.388522 6.968899 8.867551 7.527521 5.133029 48 H 6.710711 8.105464 9.918229 8.070859 5.680690 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484842 5.966570 4.506737 0.000000 45 H 4.552396 7.169210 6.066719 1.778069 0.000000 46 H 3.522712 6.479650 6.126807 4.755429 4.377635 47 H 4.895983 6.910684 6.020168 4.915369 4.848565 48 H 3.518270 5.183627 4.622057 4.442282 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927096569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000025 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3107. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 -0.000002977 -0.000001257 2 9 -0.000000903 -0.000001348 -0.000000227 3 9 0.000001170 0.000002880 0.000000835 4 8 0.000000508 0.000000742 0.000000145 5 7 -0.000001562 0.000001040 0.000000525 6 7 -0.000002195 0.000001199 0.000001070 7 7 -0.000002908 0.000002097 0.000001489 8 7 0.000000393 -0.000000799 -0.000000580 9 7 0.000001302 0.000001203 0.000000195 10 6 -0.000002671 0.000002375 0.000001926 11 6 -0.000002769 0.000001122 0.000001392 12 6 -0.000001746 -0.000000373 0.000000410 13 6 -0.000000077 0.000000169 -0.000000122 14 6 0.000000401 -0.000001218 -0.000000661 15 6 0.000001970 -0.000000798 -0.000000765 16 6 0.000000823 -0.000001551 -0.000000728 17 6 0.000000050 -0.000002645 -0.000001199 18 6 0.000000553 -0.000001547 -0.000000774 19 6 0.000000791 0.000001014 -0.000000319 20 6 0.000000771 -0.000000982 -0.000000619 21 6 0.000000239 -0.000001502 -0.000000562 22 6 0.000000695 -0.000001143 -0.000000576 23 6 0.000001060 0.000000137 -0.000000241 24 6 0.000001478 0.000000694 0.000000511 25 6 0.000001085 0.000000290 -0.000000237 26 6 -0.000000160 0.000000509 0.000000323 27 6 0.000000553 0.000001549 0.000000382 28 6 0.000000337 0.000001842 0.000000789 29 6 0.000000081 0.000001162 0.000000465 30 6 -0.000000421 0.000000064 0.000000108 31 6 -0.000000438 -0.000000329 0.000000168 32 1 -0.000002790 0.000002940 0.000001969 33 1 -0.000002479 0.000000656 0.000001092 34 1 0.000000435 0.000000623 0.000000164 35 1 0.000000115 -0.000001673 -0.000000766 36 1 -0.000000021 -0.000003267 -0.000001360 37 1 -0.000000342 -0.000002328 -0.000000879 38 1 0.000000005 -0.000001342 -0.000000623 39 1 0.000001768 0.000001676 0.000000134 40 1 0.000001560 0.000000646 -0.000000202 41 1 0.000000892 0.000002041 0.000000563 42 1 0.000000096 0.000001505 0.000000591 43 1 -0.000000787 -0.000000479 0.000000009 44 1 -0.000001807 -0.000000845 0.000000067 45 1 -0.000001440 -0.000000567 0.000000170 46 1 0.000002229 -0.000000213 -0.000000755 47 1 0.000002241 -0.000001646 -0.000001286 48 1 0.000001919 -0.000000603 -0.000000752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003267 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000679 RMS 0.000000152 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 57 58 72 151 DE= 4.37D-11 DEPred=-2.05D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00203 0.00314 0.00431 0.00562 0.00745 Eigenvalues --- 0.00867 0.00968 0.01092 0.01594 0.01663 Eigenvalues --- 0.01778 0.01853 0.01955 0.02040 0.02111 Eigenvalues --- 0.02145 0.02154 0.02161 0.02183 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02246 0.02255 Eigenvalues --- 0.02268 0.02280 0.02302 0.02419 0.02460 Eigenvalues --- 0.02504 0.03124 0.03573 0.04510 0.04708 Eigenvalues --- 0.05151 0.05298 0.05360 0.05548 0.05599 Eigenvalues --- 0.05658 0.06072 0.06830 0.07111 0.08035 Eigenvalues --- 0.08256 0.08416 0.08943 0.09386 0.12681 Eigenvalues --- 0.14709 0.15282 0.15765 0.15883 0.15949 Eigenvalues --- 0.15954 0.15977 0.15992 0.16003 0.16007 Eigenvalues --- 0.16019 0.16050 0.16428 0.17636 0.18226 Eigenvalues --- 0.19208 0.20018 0.21656 0.21980 0.22061 Eigenvalues --- 0.22664 0.22857 0.23043 0.23603 0.23865 Eigenvalues --- 0.24381 0.24486 0.24696 0.24960 0.24983 Eigenvalues --- 0.25088 0.25330 0.25937 0.26452 0.28209 Eigenvalues --- 0.29239 0.30054 0.30602 0.30879 0.32606 Eigenvalues --- 0.33422 0.34087 0.34434 0.34558 0.34644 Eigenvalues --- 0.34697 0.34834 0.35060 0.35314 0.35429 Eigenvalues --- 0.35488 0.35503 0.35547 0.35592 0.35754 Eigenvalues --- 0.35944 0.36025 0.36160 0.36774 0.38226 Eigenvalues --- 0.38358 0.39663 0.40497 0.42409 0.42710 Eigenvalues --- 0.42897 0.43623 0.45539 0.45771 0.45870 Eigenvalues --- 0.46696 0.47147 0.47396 0.47619 0.48026 Eigenvalues --- 0.48144 0.49784 0.50490 0.51818 0.53334 Eigenvalues --- 0.54093 0.54821 0.56042 0.56390 0.60409 Eigenvalues --- 0.66034 0.68534 1.30135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.92801653D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03067265D-03 Quartic linear search produced a step of -0.80434. Iteration 1 RMS(Cart)= 0.00002360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90235 0.00000 -0.00000 0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 0.00000 1.85970 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 -0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10945 -0.00000 -0.00000 0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11064 0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 -0.00000 0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 -0.00000 0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 -0.00000 0.00000 2.09371 A62 2.10286 -0.00000 -0.00000 0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 -0.00000 0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 -0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09492 A71 2.10034 -0.00000 -0.00000 0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 -0.00000 0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 -0.00000 0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 -0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 -0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 -0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 -0.00001 0.00000 -0.00001 3.12095 D3 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23711 0.00000 -0.00000 -0.00000 -0.00001 1.23711 D6 -0.88268 -0.00000 -0.00000 -0.00000 -0.00001 -0.88269 D7 -2.98087 -0.00000 -0.00000 -0.00000 -0.00001 -2.98088 D8 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 0.00000 0.00000 0.00000 0.00001 3.08473 D10 -0.00745 0.00000 -0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 -0.00000 -0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 -0.00000 -0.00000 -0.00000 -3.07922 D13 0.07110 -0.00000 -0.00001 -0.00000 -0.00001 0.07109 D14 -1.57194 -0.00000 -0.00000 -0.00000 -0.00000 -1.57194 D15 2.57306 0.00000 0.00000 -0.00000 -0.00000 2.57306 D16 0.52043 -0.00000 -0.00000 -0.00000 -0.00000 0.52042 D17 1.49295 -0.00000 0.00000 0.00000 0.00000 1.49295 D18 -0.64524 0.00000 0.00000 0.00000 0.00001 -0.64523 D19 -2.69787 -0.00000 0.00000 0.00000 0.00000 -2.69787 D20 -0.00318 -0.00000 -0.00000 0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 -0.00000 -0.00000 0.00000 -0.00000 -3.13577 D24 0.00505 -0.00000 -0.00000 -0.00000 -0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12766 0.00000 0.00001 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-0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 0.00000 -0.00000 0.00418 D101 -3.11093 -0.00000 -0.00000 0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 -0.00000 0.00000 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.656979D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947524 6.664968 2 9 0 -2.011428 10.803170 2.889720 3 9 0 2.350518 9.529327 -0.057323 4 8 0 1.107022 8.410676 4.442310 5 7 0 1.134142 11.170767 5.057474 6 7 0 2.182774 10.901505 5.860777 7 7 0 2.701588 12.555792 4.412622 8 7 0 -0.483078 7.355948 6.490679 9 7 0 3.712703 4.224914 12.039302 10 6 0 3.095467 11.756185 5.439151 11 6 0 1.462057 12.153118 4.199066 12 6 0 -0.086751 10.392964 5.137948 13 6 0 -0.044985 9.172819 4.182739 14 6 0 -1.330252 8.307986 4.366145 15 6 0 -1.303607 7.079407 3.446986 16 6 0 -1.463268 7.860865 5.798774 17 6 0 -2.194701 7.255969 8.035853 18 6 0 -0.876006 7.013147 7.769682 19 6 0 2.938084 4.698216 11.320451 20 6 0 0.107468 6.424421 8.696816 21 6 0 -0.142997 6.371971 10.074296 22 6 0 0.779600 5.803760 10.938390 23 6 0 1.975764 5.285707 10.427640 24 6 0 2.242401 5.340198 9.055301 25 6 0 1.310168 5.907499 8.199263 26 6 0 0.061127 9.664452 2.744143 27 6 0 1.175340 9.353111 1.965870 28 6 0 1.265913 9.842402 0.671860 29 6 0 0.286741 10.640932 0.103437 30 6 0 -0.829750 10.957575 0.870877 31 6 0 -0.920156 10.467495 2.162855 32 1 0 4.075927 11.808984 5.890710 33 1 0 0.774315 12.537276 3.458048 34 1 0 0.973661 7.975157 5.303818 35 1 0 -2.195495 8.928291 4.118793 36 1 0 -2.751214 7.051478 8.938413 37 1 0 -1.057091 6.792516 10.479355 38 1 0 0.584392 5.766289 12.004023 39 1 0 3.171388 4.937442 8.667835 40 1 0 1.505806 5.947193 7.133998 41 1 0 1.965631 8.736282 2.373684 42 1 0 0.400118 11.002535 -0.911408 43 1 0 -1.629006 11.578395 0.483649 44 1 0 -0.935040 11.038166 4.903740 45 1 0 -0.171270 10.052948 6.171625 46 1 0 -0.415691 6.478949 3.655573 47 1 0 -2.191485 6.465244 3.611221 48 1 0 -1.283150 7.386043 2.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660497 4.226026 4.800454 0.000000 5 N 5.455303 3.837825 5.507726 2.827944 0.000000 6 N 5.987676 5.140835 6.077410 3.061621 1.348120 7 N 7.641816 5.253897 5.409542 4.441341 2.188839 8 N 2.555507 5.214029 7.458496 2.799408 4.384326 9 N 9.343822 12.639382 13.278580 9.056736 10.180362 10 C 7.260454 5.786900 5.977045 4.017467 2.082112 11 C 6.584018 3.949917 5.078433 3.767107 1.345142 12 C 4.072479 2.987839 5.803187 2.416293 1.449838 13 C 4.022180 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882755 2.440625 3.840142 15 C 3.723278 3.831184 5.624493 2.928153 5.027476 16 C 1.734116 4.173755 7.184887 2.957816 4.272179 17 C 1.716956 6.252911 9.556498 5.014805 5.939492 18 C 2.539531 6.282316 8.831966 4.117875 5.355611 19 C 8.188708 11.525856 12.374918 8.027700 9.185477 20 C 3.984514 7.575324 9.555452 4.800535 6.068498 21 C 4.696658 8.645501 10.901202 6.118671 7.058897 22 C 6.071681 9.877501 11.715516 7.007301 7.969669 23 C 6.755360 10.156788 11.317384 6.807666 8.011300 24 C 6.293536 9.271111 10.029975 5.656554 7.155864 25 C 4.977568 7.949329 9.075856 4.519055 6.132194 26 C 5.240837 2.369252 3.620467 2.355763 2.961730 27 C 6.417438 3.621003 2.346359 2.650586 3.586585 28 C 7.575755 4.072216 1.343909 4.036258 4.584270 29 C 7.801878 3.615422 2.349614 4.946991 5.053840 30 C 6.868980 2.344341 3.607707 4.795093 4.629246 31 C 5.549118 1.353472 4.062838 3.679113 3.618502 32 H 8.065828 6.861013 6.599466 4.739278 3.123412 33 H 6.731871 3.330238 4.887740 4.255385 2.134242 34 H 4.165479 4.768258 5.749174 0.974504 3.209106 35 H 2.834441 2.249371 6.202211 3.358453 4.122657 36 H 2.452820 7.156058 10.634410 6.078515 6.864854 37 H 4.417723 8.637051 11.407169 6.614207 7.305297 38 H 6.771090 10.732147 12.757575 8.027791 8.818455 39 H 7.120634 9.729078 9.893817 5.846368 7.485948 40 H 4.918538 7.346111 8.078386 3.670553 5.633454 41 H 6.582491 4.511687 2.585895 2.263282 3.717637 42 H 8.834336 4.505982 2.589182 5.989970 6.016199 43 H 7.291887 2.556638 4.508652 5.761188 5.359199 44 H 4.094732 2.295672 6.138699 3.359560 2.079118 45 H 3.531324 3.836654 6.740429 2.705849 2.048158 46 H 4.207402 4.672450 5.544575 2.582475 5.136191 47 H 3.481070 4.401203 6.593680 3.918617 5.940824 48 H 4.619243 3.528192 4.881579 3.307366 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480459 6.441956 0.000000 9 N 9.224517 11.339847 7.628576 0.000000 10 C 1.319566 1.359512 5.768343 10.033096 0.000000 11 C 2.201648 1.320678 5.661085 11.375023 2.088874 12 C 2.435537 3.602603 3.348197 10.005468 3.474997 13 C 3.281323 4.363601 2.969770 10.016366 4.256147 14 C 4.615368 5.856770 2.477443 10.048891 5.712128 15 C 5.708736 6.853089 3.164460 10.350816 6.722561 16 C 4.747942 6.427268 1.301709 8.885663 6.007072 17 C 6.097800 8.074005 2.308075 7.753214 7.414895 18 C 5.302771 7.402023 1.381215 6.860040 6.610627 19 C 8.298151 10.464966 6.488034 1.157928 9.188546 20 C 5.691598 7.916911 2.466481 5.385886 6.925910 21 C 6.609056 8.853578 3.731779 4.830893 7.807815 22 C 7.330624 9.584863 4.877066 3.508256 8.428299 23 C 7.241289 9.463688 5.082466 2.596092 8.246565 24 C 6.413787 8.592445 4.250737 3.508549 7.414118 25 C 5.583014 7.776535 2.869319 4.832098 6.709146 26 C 3.968009 4.256255 4.434172 11.372008 4.565702 27 C 4.310771 4.309663 5.216600 11.584932 4.639540 28 C 5.374681 4.839107 6.565065 12.913625 5.453155 29 C 6.067108 5.297854 7.223614 13.977388 6.132094 30 C 5.829027 5.250582 6.683867 13.809284 6.075709 31 C 4.846769 4.747575 5.348161 12.568907 5.340418 32 H 2.099629 2.152039 6.401095 9.770120 1.080738 33 H 3.229956 2.150800 6.133845 12.303147 3.150019 34 H 3.214914 4.976161 1.978421 8.181285 4.337804 35 H 5.108553 6.101353 3.321216 10.943629 6.142850 36 H 6.974152 8.972921 3.350902 7.706309 8.280265 37 H 6.979382 9.173236 4.068966 5.637106 8.202768 38 H 8.164848 10.402367 5.836392 3.487609 9.234820 39 H 6.665356 8.738810 4.893291 3.488196 7.544894 40 H 5.159901 7.246334 2.520735 5.647889 6.256510 41 H 4.110373 4.391761 4.985093 10.808741 4.448981 42 H 7.003611 6.004554 8.298706 14.987670 6.939920 43 H 6.625810 5.928421 7.431461 14.701723 6.849033 44 H 3.264255 3.971076 4.035019 10.905878 4.128826 45 H 2.521547 4.196621 2.733648 9.136787 3.756209 46 H 5.583363 6.871577 2.968416 9.613076 6.584725 47 H 6.623825 7.853609 3.464576 10.531433 7.699821 48 H 6.029617 6.830802 4.169458 11.308859 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339704 1.550136 0.000000 14 C 4.754992 2.547373 1.559963 0.000000 15 C 5.827269 3.914046 2.551046 1.534591 0.000000 16 C 5.435074 2.956859 2.518793 1.506664 2.483360 17 C 7.216293 4.762567 4.810621 3.914175 4.677918 18 C 6.680954 4.355700 4.268600 3.669743 4.344299 19 C 10.414814 8.933259 8.936873 8.922528 9.254915 20 C 7.408282 5.334098 5.287138 4.936554 5.475477 21 C 8.397392 6.367031 6.524171 6.143347 6.765258 22 C 9.284319 7.446911 7.594032 7.342821 7.879603 23 C 9.285492 7.636680 7.628359 7.536951 7.918406 24 C 8.402847 6.804487 6.607797 6.599984 6.859461 25 C 7.418383 5.607355 5.350815 5.237074 5.548812 26 C 3.205131 2.506571 1.523981 2.531171 3.006483 27 C 3.592967 3.568788 2.536968 3.623756 3.675407 28 C 4.221264 4.698804 3.806976 4.768883 4.683791 29 C 4.521311 5.054432 4.348114 5.121326 5.137411 30 C 4.214089 4.367920 3.843129 4.414490 4.679858 31 C 3.558430 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460902 5.181549 6.618766 7.568360 33 H 1.081515 2.856846 3.537796 4.810482 5.840053 34 H 4.349065 2.645332 1.931024 2.509586 3.071830 35 H 4.876847 2.762380 2.165311 1.092980 2.159899 36 H 8.138784 5.719129 5.868577 4.950109 5.679094 37 H 8.632740 6.514247 6.807171 6.304173 7.042534 38 H 10.123203 8.306597 8.554125 8.274253 8.860683 39 H 8.657811 7.268995 6.956979 7.080245 7.202142 40 H 6.865074 5.126922 4.638917 4.612763 4.771663 41 H 3.906454 3.820736 2.739676 3.875073 3.819048 42 H 5.344951 6.099452 5.431050 6.173114 6.106489 43 H 4.867165 5.044432 4.688196 5.085136 5.397050 44 H 2.736011 1.091208 2.188963 2.810531 4.234354 45 H 3.312018 1.091441 2.178588 2.765482 4.189008 46 H 6.001459 4.198232 2.769885 2.164881 1.091995 47 H 6.785709 4.710392 3.502151 2.169638 1.092015 48 H 5.788097 4.239787 2.812118 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758791 10.319565 6.777482 27 C 4.886738 7.252577 6.585416 10.596391 7.417764 28 C 6.136788 8.537791 7.935464 11.943672 8.799120 29 C 6.574813 8.974338 8.560615 12.967918 9.573780 30 C 5.854496 8.179355 7.946960 12.750284 9.092480 31 C 4.506595 6.813990 6.585665 11.490524 7.752103 32 H 6.802850 8.040668 7.145085 9.018858 7.253717 33 H 5.688110 7.593652 7.199289 11.311505 8.078142 34 H 2.489311 4.244969 3.229121 7.127213 3.829819 35 H 2.120823 4.259110 4.328720 9.803624 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734894 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685773 4.597581 2.150696 41 H 4.924931 7.180518 6.337263 9.863887 6.984230 42 H 7.639950 10.041081 9.638726 13.993001 10.647194 43 H 6.488301 8.720043 8.631036 13.624663 9.850629 44 H 3.342956 5.069703 4.941447 9.816834 6.063077 45 H 2.571673 3.923354 3.505828 8.053052 4.429503 46 H 2.756886 4.791188 4.174105 8.553898 5.068609 47 H 2.695079 4.494733 4.395848 9.426934 5.581230 48 H 3.437677 5.711746 5.399170 10.229312 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086628 9.048500 7.955365 6.740410 27 C 8.739096 9.657154 9.422633 8.215967 7.123595 28 C 10.121004 11.043041 10.790857 9.565848 8.493952 29 C 10.854802 11.875914 11.752463 10.585757 9.433726 30 C 10.305451 11.423950 11.461794 10.391238 9.153565 31 C 8.942494 10.082143 10.175655 9.154056 7.887086 32 H 8.053746 8.509263 8.218732 7.431126 6.914214 33 H 9.089950 10.064581 10.129361 9.234850 8.168244 34 H 5.155055 6.041608 5.872896 4.756714 3.573800 35 H 6.798201 8.069745 8.394603 7.545756 6.169691 36 H 2.924851 4.245392 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130199 8.762008 7.500266 6.509148 42 H 11.934102 12.945616 12.796046 11.609967 10.478163 43 H 11.013427 12.183981 12.307528 11.286102 10.016411 44 H 7.009662 8.170434 8.489820 7.732944 6.498090 45 H 5.364814 6.456144 6.741662 6.029213 4.846723 46 H 6.425404 7.411074 7.280369 6.125297 4.893900 47 H 6.780586 7.934249 8.075942 7.110772 5.798515 48 H 7.825683 8.926528 8.915939 7.805370 6.523541 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533400 5.463431 6.245000 7.015326 7.070310 33 H 3.044900 3.539255 3.907283 3.884233 3.429568 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969737 5.021724 4.065982 36 H 7.287378 8.326566 9.605335 10.008504 9.167047 37 H 8.326579 9.166233 10.530200 11.147908 10.474839 38 H 10.060559 10.676097 12.062218 12.863696 12.365120 39 H 8.191976 8.270349 9.572099 10.686435 10.632199 40 H 5.930930 6.198309 7.549135 8.540849 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990513 4.917606 4.969250 4.035042 45 H 3.457249 4.471187 5.688343 6.113788 5.417553 46 H 3.347459 3.694223 4.800328 5.516628 5.289997 47 H 4.007619 4.731012 5.656734 5.990202 5.435517 48 H 2.667860 3.178203 3.938755 4.281077 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376311 0.000000 33 H 2.971995 4.165201 0.000000 34 H 4.434404 4.966561 4.925397 0.000000 35 H 2.796664 7.125223 4.720289 3.515153 0.000000 36 H 7.805776 8.861840 8.518083 5.285656 5.201922 37 H 9.093316 8.518714 9.255002 5.684081 6.805457 38 H 11.009704 9.277800 10.904863 7.065648 8.938841 39 H 9.467681 7.466506 9.520784 5.037293 8.088515 40 H 7.143576 6.520113 7.581351 2.783051 5.628324 41 H 3.371842 5.124873 4.128273 3.185750 4.516331 42 H 3.388286 7.773721 4.646246 6.937074 6.028484 43 H 2.134549 7.863570 3.942391 6.556770 4.534119 44 H 2.799703 5.165081 2.694299 3.631147 2.580012 45 H 4.099136 4.604482 3.798621 2.526099 3.094585 46 H 4.288495 7.319818 6.177253 2.624052 3.062932 47 H 4.442078 8.545881 6.759364 3.893953 2.514806 48 H 3.111718 7.776596 5.647153 3.725493 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866622 10.172124 7.449924 5.536339 42 H 11.070715 12.230993 13.937740 11.671640 9.565960 43 H 9.655846 11.097110 13.091933 11.581318 9.260919 44 H 5.955734 7.009132 8.973037 8.261356 6.070403 45 H 4.829084 5.474635 7.277592 6.600972 4.538278 46 H 5.804382 6.861029 8.438286 6.353436 4.009284 47 H 5.388501 6.968875 8.867534 7.527544 5.133059 48 H 6.710700 8.105462 9.918233 8.070884 5.680715 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484836 5.966562 4.506732 0.000000 45 H 4.552397 7.169209 6.066716 1.778070 0.000000 46 H 3.522710 6.479636 6.126792 4.755429 4.377640 47 H 4.895991 6.910687 6.020167 4.915372 4.848563 48 H 3.518288 5.183626 4.622044 4.442278 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924183309 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000004 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000010 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000027 -0.000002845 -0.000001203 2 9 -0.000000999 -0.000001332 -0.000000290 3 9 0.000001072 0.000002899 0.000000893 4 8 0.000000485 0.000000900 0.000000199 5 7 -0.000001952 0.000001002 0.000000785 6 7 -0.000002173 0.000001448 0.000001253 7 7 -0.000002956 0.000002175 0.000001569 8 7 0.000000540 -0.000000901 -0.000000505 9 7 0.000001323 0.000001246 0.000000166 10 6 -0.000002551 0.000002195 0.000001759 11 6 -0.000002624 0.000000928 0.000001141 12 6 -0.000001399 -0.000000210 0.000000298 13 6 -0.000000099 -0.000000038 0.000000008 14 6 0.000000527 -0.000001071 -0.000000623 15 6 0.000001834 -0.000000869 -0.000000885 16 6 0.000000532 -0.000001600 -0.000000701 17 6 0.000000113 -0.000002662 -0.000001153 18 6 0.000000513 -0.000001491 -0.000000845 19 6 0.000000981 0.000000851 -0.000000132 20 6 0.000000618 -0.000000945 -0.000000555 21 6 0.000000225 -0.000001396 -0.000000596 22 6 0.000000480 -0.000000912 -0.000000486 23 6 0.000001009 0.000000179 -0.000000153 24 6 0.000001356 0.000000711 0.000000014 25 6 0.000001236 0.000000092 -0.000000279 26 6 0.000000007 0.000000416 0.000000154 27 6 0.000000454 0.000001473 0.000000498 28 6 0.000000483 0.000001842 0.000000624 29 6 0.000000101 0.000001191 0.000000459 30 6 -0.000000457 0.000000105 0.000000171 31 6 -0.000000443 -0.000000302 0.000000037 32 1 -0.000002786 0.000002952 0.000002018 33 1 -0.000002496 0.000000776 0.000001099 34 1 0.000000453 0.000000550 0.000000085 35 1 0.000000102 -0.000001767 -0.000000755 36 1 0.000000007 -0.000003300 -0.000001359 37 1 -0.000000275 -0.000002253 -0.000000847 38 1 0.000000042 -0.000001258 -0.000000556 39 1 0.000001814 0.000001560 0.000000121 40 1 0.000001525 0.000000545 -0.000000189 41 1 0.000000860 0.000002030 0.000000589 42 1 0.000000125 0.000001513 0.000000590 43 1 -0.000000817 -0.000000459 0.000000034 44 1 -0.000001852 -0.000000940 0.000000192 45 1 -0.000001474 -0.000000578 0.000000174 46 1 0.000002258 -0.000000208 -0.000000694 47 1 0.000002287 -0.000001619 -0.000001336 48 1 0.000001963 -0.000000623 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000061 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 58 72 152 DE= 1.36D-11 DEPred=-5.66D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00204 0.00299 0.00434 0.00492 0.00697 Eigenvalues --- 0.00776 0.00958 0.01125 0.01574 0.01662 Eigenvalues --- 0.01796 0.01875 0.01958 0.02041 0.02111 Eigenvalues --- 0.02141 0.02150 0.02162 0.02184 0.02202 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02259 Eigenvalues --- 0.02268 0.02282 0.02304 0.02411 0.02468 Eigenvalues --- 0.02504 0.03092 0.03577 0.04508 0.04722 Eigenvalues --- 0.05029 0.05322 0.05444 0.05550 0.05613 Eigenvalues --- 0.05664 0.06049 0.06824 0.07123 0.08042 Eigenvalues --- 0.08406 0.08425 0.08941 0.09405 0.12799 Eigenvalues --- 0.14699 0.15358 0.15760 0.15884 0.15949 Eigenvalues --- 0.15963 0.15977 0.15992 0.16003 0.16006 Eigenvalues --- 0.16019 0.16055 0.16436 0.17656 0.18227 Eigenvalues --- 0.19128 0.20009 0.21593 0.21976 0.22123 Eigenvalues --- 0.22532 0.22836 0.23000 0.23605 0.23857 Eigenvalues --- 0.24378 0.24483 0.24706 0.24961 0.24991 Eigenvalues --- 0.25084 0.25323 0.25927 0.26463 0.28321 Eigenvalues --- 0.29231 0.30000 0.30599 0.30891 0.32607 Eigenvalues --- 0.33433 0.34107 0.34455 0.34558 0.34644 Eigenvalues --- 0.34708 0.34846 0.35075 0.35313 0.35433 Eigenvalues --- 0.35488 0.35505 0.35550 0.35593 0.35752 Eigenvalues --- 0.35953 0.36029 0.36161 0.36921 0.38236 Eigenvalues --- 0.38296 0.39633 0.40529 0.42463 0.42769 Eigenvalues --- 0.42897 0.43626 0.45546 0.45769 0.45875 Eigenvalues --- 0.46713 0.47157 0.47369 0.47622 0.48029 Eigenvalues --- 0.48135 0.49782 0.50676 0.51887 0.53353 Eigenvalues --- 0.54098 0.54854 0.56043 0.56557 0.60421 Eigenvalues --- 0.65995 0.68540 1.30159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-8.63301977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04053555D-03 Quartic linear search produced a step of -0.71419. Iteration 1 RMS(Cart)= 0.00002491 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 -0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.090280D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947556 6.664976 2 9 0 -2.011430 10.803167 2.889725 3 9 0 2.350516 9.529340 -0.057325 4 8 0 1.107034 8.410689 4.442313 5 7 0 1.134131 11.170785 5.057467 6 7 0 2.182768 10.901538 5.860769 7 7 0 2.701567 12.555810 4.412590 8 7 0 -0.483073 7.355942 6.490681 9 7 0 3.712683 4.224874 12.039303 10 6 0 3.095454 11.756219 5.439128 11 6 0 1.462037 12.153126 4.199044 12 6 0 -0.086753 10.392968 5.137950 13 6 0 -0.044979 9.172824 4.182740 14 6 0 -1.330239 8.307980 4.366145 15 6 0 -1.303575 7.079392 3.446998 16 6 0 -1.463258 7.860869 5.798777 17 6 0 -2.194693 7.255993 8.035860 18 6 0 -0.876002 7.013151 7.769687 19 6 0 2.938067 4.698183 11.320452 20 6 0 0.107466 6.424415 8.696820 21 6 0 -0.142991 6.371983 10.074302 22 6 0 0.779601 5.803763 10.938395 23 6 0 1.975752 5.285683 10.427643 24 6 0 2.242381 5.340155 9.055301 25 6 0 1.310153 5.907465 8.199264 26 6 0 0.061129 9.664456 2.744145 27 6 0 1.175342 9.353119 1.965869 28 6 0 1.265911 9.842410 0.671859 29 6 0 0.286735 10.640938 0.103438 30 6 0 -0.829756 10.957576 0.870879 31 6 0 -0.920158 10.467495 2.162857 32 1 0 4.075915 11.809029 5.890683 33 1 0 0.774289 12.537271 3.458024 34 1 0 0.973670 7.975160 5.303815 35 1 0 -2.195486 8.928274 4.118782 36 1 0 -2.751207 7.051512 8.938422 37 1 0 -1.057074 6.792549 10.479363 38 1 0 0.584399 5.766305 12.004030 39 1 0 3.171358 4.937378 8.667833 40 1 0 1.505784 5.947145 7.133998 41 1 0 1.965636 8.736292 2.373681 42 1 0 0.400110 11.002541 -0.911407 43 1 0 -1.629014 11.578394 0.483654 44 1 0 -0.935053 11.038159 4.903751 45 1 0 -0.171257 10.052949 6.171627 46 1 0 -0.415673 6.478926 3.655621 47 1 0 -2.191466 6.465241 3.611207 48 1 0 -1.283077 7.386020 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828312 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660495 4.226026 4.800455 0.000000 5 N 5.455280 3.837812 5.507725 2.827945 0.000000 6 N 5.987662 5.140825 6.077409 3.061625 1.348121 7 N 7.641793 5.253876 5.409519 4.441333 2.188839 8 N 2.555507 5.214031 7.458503 2.799419 4.384344 9 N 9.343822 12.639390 13.278602 9.056750 10.180405 10 C 7.260438 5.786884 5.977033 4.017465 2.082112 11 C 6.583991 3.949896 5.078417 3.767099 1.345142 12 C 4.072453 2.987836 5.803190 2.416292 1.449839 13 C 4.022170 2.863012 4.882997 1.405475 2.479374 14 C 2.842633 2.978220 5.882752 2.440625 3.840143 15 C 3.723293 3.831202 5.624491 2.928146 5.027475 16 C 1.734116 4.173750 7.184887 2.957820 4.272178 17 C 1.716956 6.252898 9.556499 5.014808 5.939485 18 C 2.539532 6.282312 8.831973 4.117883 5.355622 19 C 8.188708 11.525863 12.374939 8.027714 9.185518 20 C 3.984514 7.575325 9.555464 4.800547 6.068522 21 C 4.696659 8.645496 10.901209 6.118675 7.058907 22 C 6.071682 9.877499 11.715526 7.007308 7.969688 23 C 6.755360 10.156794 11.317403 6.807680 8.011338 24 C 6.293536 9.271124 10.030001 5.656576 7.155916 25 C 4.977568 7.949341 9.075880 4.519079 6.132243 26 C 5.240826 2.369252 3.620467 2.355764 2.961726 27 C 6.417431 3.621003 2.346359 2.650588 3.586584 28 C 7.575747 4.072216 1.343909 4.036259 4.584267 29 C 7.801866 3.615422 2.349614 4.946992 5.053832 30 C 6.868964 2.344341 3.607707 4.795093 4.629236 31 C 5.549102 1.353472 4.062838 3.679113 3.618492 32 H 8.065816 6.860997 6.599453 4.739277 3.123412 33 H 6.731838 3.330212 4.887722 4.255375 2.134242 34 H 4.165478 4.768257 5.749174 0.974504 3.209120 35 H 2.834440 2.249374 6.202201 3.358453 4.122661 36 H 2.452820 7.156041 10.634410 6.078518 6.864843 37 H 4.417724 8.637039 11.407168 6.614205 7.305291 38 H 6.771091 10.732142 12.757581 8.027794 8.818466 39 H 7.120635 9.729096 9.893851 5.846396 7.486014 40 H 4.918537 7.346128 8.078417 3.670589 5.633518 41 H 6.582488 4.511687 2.585894 2.263283 3.717642 42 H 8.834324 4.505982 2.589182 5.989971 6.016191 43 H 7.291869 2.556638 4.508652 5.761189 5.359187 44 H 4.094688 2.295672 6.138712 3.359560 2.079119 45 H 3.531305 3.836658 6.740427 2.705841 2.048157 46 H 4.207394 4.672482 5.544619 2.582485 5.136205 47 H 3.481104 4.401198 6.593666 3.918623 5.940825 48 H 4.619269 3.528226 4.881546 3.307329 5.218785 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480486 6.441973 0.000000 9 N 9.224574 11.339912 7.628575 0.000000 10 C 1.319566 1.359512 5.768367 10.033167 0.000000 11 C 2.201648 1.320677 5.661098 11.375071 2.088874 12 C 2.435536 3.602604 3.348205 10.005487 3.474997 13 C 3.281325 4.363592 2.969777 10.016377 4.256144 14 C 4.615373 5.856763 2.477442 10.048889 5.712128 15 C 5.708737 6.853077 3.164444 10.350788 6.722555 16 C 4.747949 6.427266 1.301709 8.885662 6.007075 17 C 6.097802 8.074001 2.308075 7.753214 7.414897 18 C 5.302792 7.402038 1.381215 6.860040 6.610648 19 C 8.298207 10.465027 6.488033 1.157928 9.188613 20 C 5.691634 7.916943 2.466481 5.385885 6.925948 21 C 6.609076 8.853598 3.731779 4.830893 7.807839 22 C 7.330653 9.584895 4.877066 3.508255 8.428336 23 C 7.241341 9.463741 5.082466 2.596092 8.246626 24 C 6.413858 8.592513 4.250738 3.508548 7.414197 25 C 5.583080 7.776594 2.869321 4.832097 6.709216 26 C 3.968006 4.256236 4.434177 11.372022 4.565691 27 C 4.310772 4.309644 5.216607 11.584950 4.639531 28 C 5.374678 4.839082 6.565071 12.913644 5.453141 29 C 6.067101 5.297824 7.223619 13.977405 6.132075 30 C 5.829017 5.250553 6.683871 13.809298 6.075689 31 C 4.846761 4.747551 5.348165 12.568919 5.340402 32 H 2.099629 2.152039 6.401122 9.770204 1.080738 33 H 3.229956 2.150799 6.133852 12.303188 3.150019 34 H 3.214935 4.976169 1.978430 8.181298 4.337820 35 H 5.108562 6.101350 3.321218 10.943632 6.142853 36 H 6.974150 8.972914 3.350902 7.706310 8.280264 37 H 6.979382 9.173237 4.068964 5.637105 8.202772 38 H 8.164867 10.402390 5.836391 3.487609 9.234847 39 H 6.665443 8.738896 4.893292 3.488195 7.544991 40 H 5.159984 7.246406 2.520738 5.647888 6.256594 41 H 4.110379 4.391748 4.985101 10.808761 4.448978 42 H 7.003602 6.004522 8.298711 14.987688 6.939899 43 H 6.625797 5.928390 7.431465 14.701735 6.849011 44 H 3.264254 3.971083 4.035016 10.905888 4.128829 45 H 2.521542 4.196623 2.733655 9.136798 3.756207 46 H 5.583375 6.871586 2.968377 9.613023 6.584735 47 H 6.623835 7.853598 3.464581 10.531430 7.699822 48 H 6.029595 6.830766 4.169437 11.308815 6.893013 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754985 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435068 2.956854 2.518792 1.506664 2.483359 17 C 7.216283 4.762552 4.810617 3.914174 4.677920 18 C 6.680963 4.355699 4.268603 3.669742 4.344289 19 C 10.414860 8.933278 8.936885 8.922525 9.254889 20 C 7.408305 5.334106 5.287146 4.936553 5.475460 21 C 8.397403 6.367029 6.524172 6.143346 6.765245 22 C 9.284341 7.446915 7.594036 7.342819 7.879587 23 C 9.285533 7.636697 7.628370 7.536950 7.918382 24 C 8.402901 6.804515 6.607815 6.599984 6.859433 25 C 7.418431 5.607382 5.350833 5.237074 5.548785 26 C 3.205113 2.506572 1.523981 2.531170 3.006489 27 C 3.592951 3.568790 2.536969 3.623753 3.675406 28 C 4.221244 4.698806 3.806976 4.768881 4.683794 29 C 4.521287 5.054433 4.348114 5.121325 5.137420 30 C 4.214064 4.367920 3.843128 4.414491 4.679872 31 C 3.558407 3.090517 2.553828 3.112258 3.643524 32 H 3.132476 4.460901 5.181546 6.618766 7.568353 33 H 1.081515 2.856848 3.537785 4.810471 5.840041 34 H 4.349071 2.645336 1.931024 2.509580 3.071809 35 H 4.876843 2.762388 2.165312 1.092980 2.159899 36 H 8.138771 5.719111 5.868572 4.950109 5.679098 37 H 8.632735 6.514233 6.807165 6.304171 7.042527 38 H 10.123218 8.306594 8.554125 8.274251 8.860668 39 H 8.657879 7.269032 6.957003 7.080244 7.202109 40 H 6.865134 5.126961 4.638943 4.612763 4.771630 41 H 3.906445 3.820740 2.739676 3.875069 3.819040 42 H 5.344926 6.099453 5.431050 6.173113 6.106499 43 H 4.867138 5.044430 4.688196 5.085137 5.397068 44 H 2.736020 1.091208 2.188964 2.810528 4.234356 45 H 3.312021 1.091441 2.178587 2.765487 4.189008 46 H 6.001470 4.198239 2.769901 2.164882 1.091994 47 H 6.785696 4.710392 3.502150 2.169638 1.092015 48 H 5.788069 4.239780 2.812101 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227957 0.000000 21 C 4.715931 3.024269 2.501930 3.721211 1.401048 22 C 5.973088 4.402285 3.774170 2.455045 2.421081 23 C 6.315439 5.195706 4.263963 1.438163 2.789794 24 C 5.539920 4.939364 3.765108 2.454998 2.421154 25 C 4.155711 3.758880 2.487239 3.722134 1.400448 26 C 3.861018 6.236319 5.758794 10.319578 6.777489 27 C 4.886738 7.252576 6.585421 10.596408 7.417774 28 C 6.136787 8.537789 7.935469 11.943690 8.799130 29 C 6.574811 8.974333 8.560617 12.967934 9.573788 30 C 5.854493 8.179347 7.946960 12.750297 9.092485 31 C 4.506592 6.813981 6.585665 11.490536 7.752108 32 H 6.802856 8.040675 7.145110 9.018938 7.253762 33 H 5.688099 7.593637 7.199291 11.311543 8.078158 34 H 2.489311 4.244973 3.229129 7.127227 3.829831 35 H 2.120824 4.259110 4.328722 9.803627 5.703625 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734897 2.724664 4.588568 2.160818 38 H 6.861870 5.068422 4.649415 2.673558 3.405615 39 H 6.185301 5.879615 4.636445 2.673579 3.405811 40 H 3.776291 4.027403 2.685773 4.597580 2.150696 41 H 4.924933 7.180521 6.337271 9.863907 6.984243 42 H 7.639949 10.041076 9.638728 13.993018 10.647202 43 H 6.488298 8.720032 8.631034 13.624674 9.850633 44 H 3.342939 5.069672 4.941433 9.816843 6.063073 45 H 2.571672 3.923342 3.505828 8.053063 4.429508 46 H 2.756868 4.791162 4.174067 8.553845 5.068563 47 H 2.695093 4.494758 4.395862 9.426933 5.581238 48 H 3.437677 5.711753 5.399158 10.229270 6.520969 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086633 9.048513 7.955384 6.740428 27 C 8.739100 9.657162 9.422649 8.215991 7.123617 28 C 10.121008 11.043049 10.790874 9.565872 8.493973 29 C 10.854804 11.875920 11.752478 10.585778 9.433745 30 C 10.305450 11.423953 11.461805 10.391256 9.153581 31 C 8.942492 10.082145 10.175665 9.154073 7.887101 32 H 8.053776 8.509307 8.218804 7.431217 6.914293 33 H 9.089956 10.064597 10.129394 9.234894 8.168282 34 H 5.155061 6.041616 5.872910 4.756735 3.573823 35 H 6.798204 8.069748 8.394607 7.545759 6.169694 36 H 2.924854 4.245395 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150513 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326814 9.130210 8.762026 7.500292 6.509173 42 H 11.934104 12.945622 12.796061 11.609989 10.478182 43 H 11.013425 12.183982 12.307537 11.286119 10.016426 44 H 7.009647 8.170426 8.489826 7.732962 6.498106 45 H 5.364809 6.456144 6.741672 6.029233 4.846744 46 H 6.425361 7.411027 7.280318 6.125243 4.893847 47 H 6.780601 7.934260 8.075943 7.110765 5.798510 48 H 7.825665 8.926503 8.915902 7.805325 6.523501 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533390 5.463422 6.244985 7.015306 7.070290 33 H 3.044879 3.539236 3.907260 3.884204 3.429536 34 H 3.199745 3.616812 5.002704 5.884060 5.638977 35 H 2.742974 4.022190 4.969728 5.021716 4.065976 36 H 7.287372 8.326565 9.605333 10.008497 9.167036 37 H 8.326573 9.166230 10.530197 11.147902 10.474830 38 H 10.060560 10.676101 12.062222 12.863698 12.365119 39 H 8.192001 8.270380 9.572130 10.686464 10.632224 40 H 5.930957 6.198339 7.549164 8.540875 8.353791 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746514 3.990524 4.917618 4.969261 4.035051 45 H 3.457249 4.471185 5.688342 6.113788 5.417555 46 H 3.347496 3.694263 4.800374 5.516676 5.290043 47 H 4.007613 4.731002 5.656721 5.990189 5.435506 48 H 2.667848 3.178169 3.938732 4.281075 3.911027 31 32 33 34 35 31 C 0.000000 32 H 6.376295 0.000000 33 H 2.971966 4.165201 0.000000 34 H 4.434403 4.966578 4.925399 0.000000 35 H 2.796660 7.125227 4.720279 3.515151 0.000000 36 H 7.805765 8.861844 8.518065 5.285660 5.201922 37 H 9.093307 8.518723 9.254994 5.684082 6.805460 38 H 11.009703 9.277834 10.904872 7.065653 8.938845 39 H 9.467704 7.466618 9.520841 5.037318 8.088519 40 H 7.143599 6.520207 7.581400 2.783085 5.628327 41 H 3.371842 5.124869 4.128262 3.185749 4.516323 42 H 3.388286 7.773698 4.646217 6.937074 6.028475 43 H 2.134549 7.863547 3.942359 6.556769 4.534114 44 H 2.799710 5.165082 2.694311 3.631149 2.580017 45 H 4.099139 4.604479 3.798626 2.526097 3.094604 46 H 4.288535 7.319827 6.177264 2.624030 3.062932 47 H 4.442069 8.545885 6.759343 3.893952 2.514792 48 H 3.111733 7.776560 5.647128 3.725448 2.483806 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709137 2.464188 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959724 2.479197 0.000000 41 H 8.257294 8.866622 10.172131 7.449957 5.536372 42 H 11.070708 12.230987 13.937742 11.671669 9.565986 43 H 9.655832 11.097100 13.091931 11.581341 9.260940 44 H 5.955698 7.009103 8.973023 8.261383 6.070429 45 H 4.829070 5.474620 7.277585 6.600999 4.538310 46 H 5.804357 6.860991 8.438241 6.353380 4.009227 47 H 5.388529 6.968898 8.867549 7.527531 5.133044 48 H 6.710711 8.105454 9.918211 8.070831 5.680667 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484846 5.966573 4.506739 0.000000 45 H 4.552394 7.169209 6.066719 1.778070 0.000000 46 H 3.522741 6.479687 6.126838 4.755438 4.377632 47 H 4.895982 6.910673 6.020156 4.915366 4.848571 48 H 3.518239 5.183626 4.622073 4.442286 4.752126 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358980 0.0722491 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923042727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000030 0.000011 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000027 0.000012 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2834 2387. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000026 -0.000003230 -0.000001284 2 9 -0.000001045 -0.000001333 -0.000000260 3 9 0.000000918 0.000002928 0.000000962 4 8 0.000000385 0.000000578 0.000000375 5 7 -0.000001937 0.000000155 0.000001030 6 7 -0.000002194 0.000001611 0.000000988 7 7 -0.000002725 0.000002179 0.000001928 8 7 0.000000680 -0.000000902 -0.000000641 9 7 0.000001168 0.000001316 0.000000025 10 6 -0.000002633 0.000002230 0.000001530 11 6 -0.000002563 0.000001355 0.000001352 12 6 -0.000001354 -0.000000107 0.000000395 13 6 -0.000000105 0.000000042 0.000000073 14 6 0.000000678 -0.000001147 -0.000000633 15 6 0.000001751 -0.000000847 -0.000000757 16 6 0.000000269 -0.000001569 -0.000000692 17 6 0.000000220 -0.000002543 -0.000000992 18 6 0.000000414 -0.000001507 -0.000000757 19 6 0.000001640 0.000000527 0.000000502 20 6 0.000000649 -0.000000931 -0.000000573 21 6 0.000000099 -0.000001508 -0.000000743 22 6 -0.000000049 -0.000000726 -0.000000427 23 6 0.000000943 0.000000188 -0.000000300 24 6 0.000001351 0.000000819 -0.000000446 25 6 0.000001117 0.000000334 -0.000000306 26 6 -0.000000101 0.000000305 0.000000143 27 6 0.000000624 0.000001440 0.000000438 28 6 0.000000633 0.000001815 0.000000556 29 6 0.000000084 0.000001222 0.000000430 30 6 -0.000000369 0.000000096 0.000000167 31 6 -0.000000550 -0.000000205 0.000000006 32 1 -0.000002815 0.000002961 0.000001981 33 1 -0.000002651 0.000000855 0.000000860 34 1 0.000000624 0.000000671 0.000000049 35 1 0.000000168 -0.000001591 -0.000000738 36 1 0.000000085 -0.000003281 -0.000001394 37 1 -0.000000273 -0.000002297 -0.000000861 38 1 0.000000052 -0.000001326 -0.000000454 39 1 0.000001929 0.000001563 0.000000124 40 1 0.000001556 0.000000600 -0.000000185 41 1 0.000000840 0.000002035 0.000000612 42 1 0.000000118 0.000001484 0.000000608 43 1 -0.000000834 -0.000000468 0.000000047 44 1 -0.000001816 -0.000000817 0.000000032 45 1 -0.000001547 -0.000000567 0.000000169 46 1 0.000002315 -0.000000127 -0.000000846 47 1 0.000002345 -0.000001651 -0.000001203 48 1 0.000001883 -0.000000629 -0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000097 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 58 72 153 Trust test= 0.00D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00335 0.00430 0.00585 0.00746 Eigenvalues --- 0.00846 0.00975 0.01116 0.01585 0.01662 Eigenvalues --- 0.01790 0.01860 0.01958 0.02041 0.02111 Eigenvalues --- 0.02144 0.02152 0.02162 0.02183 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02246 0.02258 Eigenvalues --- 0.02267 0.02280 0.02305 0.02425 0.02463 Eigenvalues --- 0.02505 0.03075 0.03574 0.04511 0.04697 Eigenvalues --- 0.05121 0.05280 0.05369 0.05540 0.05598 Eigenvalues --- 0.05659 0.06084 0.06827 0.07130 0.08067 Eigenvalues --- 0.08245 0.08413 0.08961 0.09401 0.12721 Eigenvalues --- 0.14672 0.15317 0.15765 0.15890 0.15949 Eigenvalues --- 0.15958 0.15977 0.15993 0.16003 0.16010 Eigenvalues --- 0.16017 0.16052 0.16435 0.17644 0.18222 Eigenvalues --- 0.19166 0.20060 0.21695 0.21970 0.22065 Eigenvalues --- 0.22574 0.22851 0.23027 0.23603 0.23871 Eigenvalues --- 0.24395 0.24483 0.24698 0.24952 0.24984 Eigenvalues --- 0.25065 0.25332 0.25942 0.26462 0.28217 Eigenvalues --- 0.29224 0.30094 0.30642 0.30872 0.32638 Eigenvalues --- 0.33422 0.34085 0.34451 0.34558 0.34644 Eigenvalues --- 0.34702 0.34839 0.35067 0.35312 0.35445 Eigenvalues --- 0.35488 0.35506 0.35550 0.35592 0.35761 Eigenvalues --- 0.35991 0.36029 0.36162 0.36882 0.38230 Eigenvalues --- 0.38405 0.39710 0.40489 0.42399 0.42682 Eigenvalues --- 0.42952 0.43622 0.45588 0.45775 0.45870 Eigenvalues --- 0.46700 0.47151 0.47378 0.47622 0.48030 Eigenvalues --- 0.48130 0.49787 0.50551 0.52005 0.53314 Eigenvalues --- 0.54083 0.55043 0.56031 0.56073 0.60411 Eigenvalues --- 0.65926 0.68440 1.30198 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.63292566D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01182318D-03 Quartic linear search produced a step of -0.21000. Iteration 1 RMS(Cart)= 0.00002236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 -0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 -0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 -0.00000 0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 -0.00000 0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 -0.00000 0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 -0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 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2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 -0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 -0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 -0.00000 -0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 -0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 -0.00000 -0.00000 -0.00000 2.09492 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 -0.00000 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0.00418 D101 -3.11093 -0.00000 -0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01954 -0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 -0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.578151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947542 6.664970 2 9 0 -2.011433 10.803169 2.889726 3 9 0 2.350510 9.529345 -0.057329 4 8 0 1.107025 8.410677 4.442303 5 7 0 1.134140 11.170764 5.057474 6 7 0 2.182767 10.901511 5.860789 7 7 0 2.701595 12.555775 4.412613 8 7 0 -0.483078 7.355944 6.490677 9 7 0 3.712701 4.224912 12.039303 10 6 0 3.095465 11.756183 5.439157 11 6 0 1.462065 12.153102 4.199054 12 6 0 -0.086751 10.392960 5.137947 13 6 0 -0.044985 9.172818 4.182735 14 6 0 -1.330248 8.307979 4.366141 15 6 0 -1.303592 7.079393 3.446992 16 6 0 -1.463266 7.860866 5.798773 17 6 0 -2.194697 7.255986 8.035855 18 6 0 -0.876006 7.013151 7.769683 19 6 0 2.938081 4.698214 11.320452 20 6 0 0.107467 6.424423 8.696817 21 6 0 -0.142999 6.371971 10.074297 22 6 0 0.779597 5.803759 10.938390 23 6 0 1.975762 5.285706 10.427641 24 6 0 2.242399 5.340198 9.055302 25 6 0 1.310167 5.907500 8.199264 26 6 0 0.061123 9.664454 2.744141 27 6 0 1.175336 9.353118 1.965864 28 6 0 1.265905 9.842414 0.671856 29 6 0 0.286731 10.640946 0.103438 30 6 0 -0.829759 10.957583 0.870881 31 6 0 -0.920162 10.467498 2.162857 32 1 0 4.075921 11.808986 5.890722 33 1 0 0.774328 12.537251 3.458025 34 1 0 0.973665 7.975152 5.303808 35 1 0 -2.195494 8.928277 4.118782 36 1 0 -2.751210 7.051502 8.938418 37 1 0 -1.057094 6.792515 10.479355 38 1 0 0.584388 5.766286 12.004024 39 1 0 3.171386 4.937442 8.667836 40 1 0 1.505805 5.947196 7.134000 41 1 0 1.965629 8.736288 2.373674 42 1 0 0.400106 11.002553 -0.911405 43 1 0 -1.629016 11.578405 0.483658 44 1 0 -0.935043 11.038161 4.903745 45 1 0 -0.171266 10.052940 6.171624 46 1 0 -0.415703 6.478912 3.655624 47 1 0 -2.191496 6.465256 3.611188 48 1 0 -1.283077 7.386023 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828317 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660498 4.226026 4.800454 0.000000 5 N 5.455287 3.837823 5.507724 2.827941 0.000000 6 N 5.987658 5.140836 6.077425 3.061630 1.348121 7 N 7.641800 5.253898 5.409522 4.441326 2.188839 8 N 2.555507 5.214027 7.458504 2.799415 4.384326 9 N 9.343824 12.639380 13.278595 9.056742 10.180362 10 C 7.260437 5.786902 5.977050 4.017464 2.082112 11 C 6.584004 3.949917 5.078408 3.767090 1.345142 12 C 4.072463 2.987837 5.803186 2.416292 1.449839 13 C 4.022174 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978219 5.882755 2.440625 3.840142 15 C 3.723286 3.831200 5.624499 2.928146 5.027476 16 C 1.734116 4.173750 7.184890 2.957820 4.272174 17 C 1.716956 6.252898 9.556501 5.014808 5.939479 18 C 2.539532 6.282309 8.831973 4.117881 5.355605 19 C 8.188709 11.525853 12.374933 8.027707 9.185477 20 C 3.984514 7.575319 9.555462 4.800543 6.068495 21 C 4.696659 8.645496 10.901213 6.118679 7.058896 22 C 6.071681 9.877497 11.715529 7.007309 7.969669 23 C 6.755361 10.156785 11.317399 6.807674 8.011300 24 C 6.293536 9.271109 10.029989 5.656560 7.155862 25 C 4.977569 7.949326 9.075869 4.519061 6.132192 26 C 5.240830 2.369252 3.620467 2.355764 2.961731 27 C 6.417435 3.621004 2.346359 2.650587 3.586585 28 C 7.575751 4.072216 1.343909 4.036259 4.584269 29 C 7.801871 3.615422 2.349614 4.946992 5.053838 30 C 6.868969 2.344341 3.607707 4.795093 4.629245 31 C 5.549106 1.353472 4.062839 3.679113 3.618501 32 H 8.065811 6.861015 6.599479 4.739279 3.123412 33 H 6.731858 3.330236 4.887696 4.255362 2.134242 34 H 4.165481 4.768258 5.749174 0.974504 3.209108 35 H 2.834441 2.249372 6.202204 3.358453 4.122663 36 H 2.452820 7.156042 10.634412 6.078518 6.864837 37 H 4.417723 8.637046 11.407178 6.614216 7.305297 38 H 6.771090 10.732143 12.757587 8.027800 8.818455 39 H 7.120635 9.729076 9.893833 5.846373 7.485946 40 H 4.918538 7.346108 8.078399 3.670558 5.633450 41 H 6.582492 4.511688 2.585894 2.263282 3.717637 42 H 8.834329 4.505982 2.589182 5.989970 6.016196 43 H 7.291874 2.556638 4.508652 5.761189 5.359198 44 H 4.094709 2.295671 6.138700 3.359560 2.079119 45 H 3.531309 3.836654 6.740427 2.705847 2.048157 46 H 4.207375 4.672489 5.544646 2.582495 5.136212 47 H 3.481099 4.401184 6.593669 3.918629 5.940825 48 H 4.619270 3.528227 4.881542 3.307315 5.218779 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441951 0.000000 9 N 9.224517 11.339842 7.628576 0.000000 10 C 1.319566 1.359512 5.768341 10.033093 0.000000 11 C 2.201648 1.320678 5.661081 11.375019 2.088874 12 C 2.435536 3.602604 3.348196 10.005466 3.474997 13 C 3.281330 4.363594 2.969773 10.016368 4.256148 14 C 4.615372 5.856765 2.477442 10.048889 5.712128 15 C 5.708739 6.853081 3.164450 10.350800 6.722558 16 C 4.747939 6.427261 1.301709 8.885663 6.007066 17 C 6.097784 8.073991 2.308075 7.753216 7.414879 18 C 5.302764 7.402015 1.381215 6.860041 6.610619 19 C 8.298151 10.464962 6.488033 1.157928 9.188543 20 C 5.691594 7.916905 2.466481 5.385886 6.925904 21 C 6.609052 8.853576 3.731780 4.830894 7.807811 22 C 7.330621 9.584862 4.877067 3.508256 8.428296 23 C 7.241288 9.463684 5.082466 2.596092 8.246562 24 C 6.413788 8.592437 4.250736 3.508548 7.414114 25 C 5.583014 7.776526 2.869318 4.832098 6.709141 26 C 3.968019 4.256246 4.434175 11.372013 4.565706 27 C 4.310786 4.309648 5.216606 11.584942 4.639545 28 C 5.374695 4.839091 6.565071 12.913636 5.453160 29 C 6.067119 5.297842 7.223618 13.977397 6.132098 30 C 5.829034 5.250576 6.683869 13.809288 6.075713 31 C 4.846775 4.747571 5.348162 12.568909 5.340422 32 H 2.099629 2.152039 6.401094 9.770116 1.080738 33 H 3.229956 2.150800 6.133840 12.303143 3.150019 34 H 3.214924 4.976152 1.978428 8.181290 4.337805 35 H 5.108562 6.101357 3.321217 10.943631 6.142856 36 H 6.974131 8.972905 3.350902 7.706312 8.280245 37 H 6.979377 9.173237 4.068967 5.637106 8.202764 38 H 8.164844 10.402367 5.836393 3.487609 9.234817 39 H 6.665358 8.738800 4.893289 3.488195 7.544890 40 H 5.159902 7.246322 2.520732 5.647889 6.256504 41 H 4.110390 4.391742 4.985101 10.808754 4.448986 42 H 7.003620 6.004541 8.298710 14.987679 6.939924 43 H 6.625814 5.928417 7.431462 14.701725 6.849036 44 H 3.264253 3.971083 4.035015 10.905873 4.128827 45 H 2.521539 4.196622 2.733644 9.136781 3.756205 46 H 5.583384 6.871598 2.968375 9.613028 6.584746 47 H 6.623838 7.853601 3.464603 10.531467 7.699826 48 H 6.029591 6.830763 4.169437 11.308817 6.893010 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435067 2.956853 2.518792 1.506664 2.483359 17 C 7.216281 4.762553 4.810618 3.914174 4.677919 18 C 6.680947 4.355693 4.268600 3.669742 4.344293 19 C 10.414811 8.933258 8.936876 8.922526 9.254900 20 C 7.408278 5.334094 5.287140 4.936553 5.475467 21 C 8.397392 6.367029 6.524174 6.143348 6.765249 22 C 9.284319 7.446910 7.594035 7.342821 7.879592 23 C 9.285490 7.636679 7.628362 7.536950 7.918393 24 C 8.402841 6.804484 6.607799 6.599982 6.859446 25 C 7.418376 5.607351 5.350816 5.237071 5.548798 26 C 3.205118 2.506571 1.523981 2.531171 3.006491 27 C 3.592946 3.568788 2.536969 3.623755 3.675411 28 C 4.221241 4.698803 3.806976 4.768884 4.683800 29 C 4.521293 5.054430 4.348114 5.121327 5.137425 30 C 4.214078 4.367919 3.843128 4.414492 4.679874 31 C 3.558421 3.090516 2.553828 3.112259 3.643525 32 H 3.132475 4.460901 5.181551 6.618766 7.568357 33 H 1.081515 2.856848 3.537781 4.810474 5.840042 34 H 4.349056 2.645333 1.931024 2.509583 3.071815 35 H 4.876851 2.762388 2.165312 1.092980 2.159899 36 H 8.138770 5.719113 5.868573 4.950109 5.679096 37 H 8.632742 6.514246 6.807175 6.304175 7.042527 38 H 10.123205 8.306596 8.554129 8.274254 8.860672 39 H 8.657803 7.268992 6.956981 7.080241 7.202125 40 H 6.865064 5.126917 4.638917 4.612758 4.771647 41 H 3.906431 3.820737 2.739676 3.875072 3.819047 42 H 5.344933 6.099451 5.431050 6.173116 6.106504 43 H 4.867157 5.044430 4.688195 5.085138 5.397069 44 H 2.736021 1.091208 2.188964 2.810533 4.234359 45 H 3.312021 1.091441 2.178587 2.765483 4.189005 46 H 6.001480 4.198245 2.769911 2.164882 1.091994 47 H 6.785697 4.710392 3.502151 2.169638 1.092015 48 H 5.788065 4.239775 2.812093 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861019 6.236320 5.758792 10.319570 6.777485 27 C 4.886740 7.252578 6.585420 10.596401 7.417771 28 C 6.136789 8.537791 7.935468 11.943683 8.799127 29 C 6.574813 8.974334 8.560616 12.967926 9.573785 30 C 5.854494 8.179348 7.946958 12.750288 9.092481 31 C 4.506592 6.813982 6.585662 11.490527 7.752103 32 H 6.802845 8.040651 7.145076 9.018854 7.253711 33 H 5.688102 7.593643 7.199283 11.311502 8.078138 34 H 2.489314 4.244974 3.229128 7.127220 3.829827 35 H 2.120824 4.259111 4.328722 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818111 2.734893 2.724664 4.588569 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776287 4.027405 2.685773 4.597581 2.150696 41 H 4.924935 7.180523 6.337270 9.863901 6.984241 42 H 7.639950 10.041078 9.638728 13.993010 10.647199 43 H 6.488298 8.720034 8.631033 13.624665 9.850629 44 H 3.342947 5.069684 4.941436 9.816829 6.063068 45 H 2.571667 3.923339 3.505819 8.053046 4.429495 46 H 2.756859 4.791147 4.174059 8.553849 5.068560 47 H 2.695101 4.494768 4.395882 9.426969 5.581265 48 H 3.437678 5.711755 5.399159 10.229273 6.520971 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086633 9.048505 7.955370 6.740414 27 C 8.739103 9.657163 9.422643 8.215977 7.123604 28 C 10.121012 11.043051 10.790868 9.565859 8.493961 29 C 10.854806 11.875920 11.752471 10.585765 9.433733 30 C 10.305452 11.423952 11.461797 10.391242 9.153568 31 C 8.942494 10.082144 10.175657 9.154059 7.887087 32 H 8.053740 8.509258 8.218728 7.431123 6.914210 33 H 9.089951 10.064582 10.129358 9.234842 8.168235 34 H 5.155065 6.041617 5.872903 4.756719 3.573805 35 H 6.798205 8.069748 8.394605 7.545756 6.169690 36 H 2.924850 4.245392 5.261187 5.279996 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326818 9.130212 8.762021 7.500279 6.509160 42 H 11.934106 12.945622 12.796054 11.609977 10.478171 43 H 11.013426 12.183981 12.307530 11.286105 10.016413 44 H 7.009655 8.170428 8.489814 7.732939 6.498084 45 H 5.364810 6.456140 6.741656 6.029205 4.846714 46 H 6.425353 7.411023 7.280320 6.125251 4.893854 47 H 6.780620 7.934284 8.075977 7.110805 5.798549 48 H 7.825665 8.926503 8.915904 7.805328 6.523504 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533407 5.463442 6.245011 7.015335 7.070317 33 H 3.044874 3.539217 3.907241 3.884196 3.429543 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742975 4.022193 4.969731 5.021718 4.065978 36 H 7.287373 8.326566 9.605334 10.008499 9.167038 37 H 8.326583 9.166240 10.530206 11.147911 10.474838 38 H 10.060564 10.676106 12.062226 12.863702 12.365122 39 H 8.191981 8.270360 9.572111 10.686445 10.632205 40 H 5.930934 6.198318 7.549145 8.540856 8.353772 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990515 4.917608 4.969251 4.035042 45 H 3.457248 4.471186 5.688341 6.113787 5.417552 46 H 3.347513 3.694287 4.800399 5.516698 5.290060 47 H 4.007609 4.731003 5.656721 5.990183 5.435495 48 H 2.667840 3.178161 3.938727 4.281074 3.911028 31 32 33 34 35 31 C 0.000000 32 H 6.376317 0.000000 33 H 2.971975 4.165201 0.000000 34 H 4.434404 4.966563 4.925383 0.000000 35 H 2.796661 7.125230 4.720290 3.515153 0.000000 36 H 7.805766 8.861818 8.518073 5.285661 5.201922 37 H 9.093315 8.518708 9.255008 5.684092 6.805463 38 H 11.009705 9.277795 10.904867 7.065658 8.938846 39 H 9.467684 7.466503 9.520773 5.037296 8.088514 40 H 7.143578 6.520109 7.581338 2.783053 5.628321 41 H 3.371842 5.124884 4.128236 3.185750 4.516326 42 H 3.388286 7.773730 4.646210 6.937074 6.028478 43 H 2.134549 7.863575 3.942374 6.556769 4.534115 44 H 2.799704 5.165081 2.694314 3.631149 2.580021 45 H 4.099136 4.604476 3.798627 2.526099 3.094596 46 H 4.288549 7.319839 6.177273 2.624040 3.062933 47 H 4.442059 8.545890 6.759341 3.893968 2.514784 48 H 3.111732 7.776558 5.647122 3.725442 2.483813 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753693 4.298188 4.959725 2.479197 0.000000 41 H 8.257296 8.866632 10.172137 7.449937 5.536351 42 H 11.070709 12.230996 13.937745 11.671651 9.565968 43 H 9.655834 11.097107 13.091933 11.581322 9.260922 44 H 5.955711 7.009125 8.973031 8.261351 6.070396 45 H 4.829067 5.474633 7.277589 6.600963 4.538267 46 H 5.804340 6.860979 8.438234 6.353394 4.009241 47 H 5.388538 6.968908 8.867569 7.527576 5.133091 48 H 6.710713 8.105454 9.918212 8.070834 5.680671 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484838 5.966562 4.506732 0.000000 45 H 4.552396 7.169207 6.066715 1.778070 0.000000 46 H 3.522767 6.479709 6.126853 4.755446 4.377634 47 H 4.895989 6.910667 6.020143 4.915367 4.848570 48 H 3.518229 5.183626 4.622076 4.442285 4.752118 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929383540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000007 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3397 3270. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000118 -0.000003006 -0.000001218 2 9 -0.000001027 -0.000001351 -0.000000337 3 9 0.000001008 0.000002907 0.000000882 4 8 0.000000435 0.000000761 0.000000319 5 7 -0.000001871 0.000000746 0.000000888 6 7 -0.000002133 0.000001374 0.000001004 7 7 -0.000003072 0.000002357 0.000001773 8 7 0.000000660 -0.000000901 -0.000000711 9 7 0.000001187 0.000001237 0.000000099 10 6 -0.000002543 0.000002092 0.000001713 11 6 -0.000002660 0.000001025 0.000001173 12 6 -0.000001374 -0.000000031 0.000000417 13 6 -0.000000070 -0.000000160 0.000000060 14 6 0.000000719 -0.000001101 -0.000000623 15 6 0.000001732 -0.000000850 -0.000000795 16 6 0.000000156 -0.000001621 -0.000000694 17 6 0.000000082 -0.000002578 -0.000001084 18 6 0.000000433 -0.000001508 -0.000000714 19 6 0.000001207 0.000000830 0.000000011 20 6 0.000000636 -0.000000935 -0.000000572 21 6 0.000000255 -0.000001408 -0.000000529 22 6 0.000000273 -0.000000847 -0.000000538 23 6 0.000000995 0.000000151 -0.000000218 24 6 0.000001308 0.000000775 -0.000000090 25 6 0.000001303 0.000000070 -0.000000279 26 6 0.000000054 0.000000469 0.000000028 27 6 0.000000389 0.000001478 0.000000601 28 6 0.000000599 0.000001769 0.000000653 29 6 0.000000103 0.000001259 0.000000385 30 6 -0.000000488 0.000000104 0.000000282 31 6 -0.000000358 -0.000000349 0.000000053 32 1 -0.000002769 0.000002959 0.000002000 33 1 -0.000002482 0.000000794 0.000001053 34 1 0.000000496 0.000000664 0.000000055 35 1 0.000000201 -0.000001632 -0.000000777 36 1 0.000000017 -0.000003307 -0.000001349 37 1 -0.000000294 -0.000002248 -0.000000822 38 1 0.000000028 -0.000001279 -0.000000516 39 1 0.000001858 0.000001541 0.000000102 40 1 0.000001574 0.000000561 -0.000000208 41 1 0.000000819 0.000002059 0.000000572 42 1 0.000000116 0.000001492 0.000000558 43 1 -0.000000853 -0.000000461 0.000000010 44 1 -0.000001814 -0.000000952 0.000000133 45 1 -0.000001527 -0.000000511 0.000000164 46 1 0.000002336 -0.000000081 -0.000000880 47 1 0.000002407 -0.000001683 -0.000001178 48 1 0.000001835 -0.000000671 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000052 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 58 72 154 DE= -1.27D-11 DEPred=-1.58D-11 R= 8.07D-01 Trust test= 8.07D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00208 0.00304 0.00423 0.00558 0.00724 Eigenvalues --- 0.00771 0.00957 0.01129 0.01583 0.01662 Eigenvalues --- 0.01791 0.01868 0.01957 0.02045 0.02111 Eigenvalues --- 0.02144 0.02152 0.02162 0.02184 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02246 0.02258 Eigenvalues --- 0.02268 0.02279 0.02304 0.02431 0.02466 Eigenvalues --- 0.02503 0.03086 0.03583 0.04511 0.04737 Eigenvalues --- 0.05086 0.05326 0.05440 0.05545 0.05626 Eigenvalues --- 0.05661 0.06078 0.06834 0.07123 0.08014 Eigenvalues --- 0.08350 0.08436 0.08945 0.09413 0.12730 Eigenvalues --- 0.14684 0.15407 0.15769 0.15891 0.15950 Eigenvalues --- 0.15957 0.15977 0.15996 0.16003 0.16012 Eigenvalues --- 0.16018 0.16064 0.16449 0.17655 0.18234 Eigenvalues --- 0.19176 0.20063 0.21689 0.21972 0.22103 Eigenvalues --- 0.22579 0.22854 0.23036 0.23605 0.23869 Eigenvalues --- 0.24385 0.24485 0.24695 0.24956 0.25003 Eigenvalues --- 0.25106 0.25336 0.25950 0.26499 0.28195 Eigenvalues --- 0.29246 0.30116 0.30645 0.30903 0.32634 Eigenvalues --- 0.33415 0.34098 0.34450 0.34558 0.34644 Eigenvalues --- 0.34711 0.34840 0.35053 0.35316 0.35437 Eigenvalues --- 0.35488 0.35504 0.35550 0.35592 0.35748 Eigenvalues --- 0.35991 0.36031 0.36161 0.36809 0.38298 Eigenvalues --- 0.38384 0.39708 0.40519 0.42465 0.42793 Eigenvalues --- 0.42955 0.43628 0.45610 0.45782 0.45889 Eigenvalues --- 0.46704 0.47141 0.47380 0.47624 0.48040 Eigenvalues --- 0.48127 0.49786 0.50743 0.52025 0.53350 Eigenvalues --- 0.54092 0.55042 0.56038 0.56107 0.60437 Eigenvalues --- 0.65914 0.68482 1.30252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-5.62470146D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08398458D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 0.00000 0.00000 1.23712 D6 -0.88268 -0.00000 0.00000 0.00000 0.00000 -0.88268 D7 -2.98088 -0.00000 0.00000 0.00000 0.00000 -2.98087 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.277503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947541 6.664974 2 9 0 -2.011434 10.803163 2.889716 3 9 0 2.350522 9.529335 -0.057318 4 8 0 1.107025 8.410687 4.442316 5 7 0 1.134135 11.170777 5.057472 6 7 0 2.182764 10.901523 5.860782 7 7 0 2.701586 12.555792 4.412609 8 7 0 -0.483077 7.355945 6.490679 9 7 0 3.712698 4.224896 12.039299 10 6 0 3.095460 11.756197 5.439149 11 6 0 1.462055 12.153117 4.199052 12 6 0 -0.086756 10.392972 5.137946 13 6 0 -0.044985 9.172825 4.182740 14 6 0 -1.330248 8.307985 4.366146 15 6 0 -1.303593 7.079402 3.446994 16 6 0 -1.463265 7.860869 5.798777 17 6 0 -2.194697 7.255981 8.035857 18 6 0 -0.876005 7.013148 7.769684 19 6 0 2.938079 4.698201 11.320448 20 6 0 0.107467 6.424416 8.696816 21 6 0 -0.142993 6.371976 10.074298 22 6 0 0.779603 5.803761 10.938390 23 6 0 1.975761 5.285695 10.427638 24 6 0 2.242392 5.340177 9.055298 25 6 0 1.310160 5.907481 8.199260 26 6 0 0.061126 9.664454 2.744144 27 6 0 1.175342 9.353117 1.965872 28 6 0 1.265914 9.842406 0.671862 29 6 0 0.286740 10.640932 0.103437 30 6 0 -0.829754 10.957570 0.870874 31 6 0 -0.920159 10.467492 2.162853 32 1 0 4.075918 11.809001 5.890711 33 1 0 0.774316 12.537267 3.458027 34 1 0 0.973662 7.975164 5.303821 35 1 0 -2.195494 8.928284 4.118790 36 1 0 -2.751210 7.051494 8.938419 37 1 0 -1.057081 6.792531 10.479358 38 1 0 0.584399 5.766296 12.004024 39 1 0 3.171374 4.937411 8.667830 40 1 0 1.505794 5.947168 7.133995 41 1 0 1.965635 8.736291 2.373689 42 1 0 0.400118 11.002534 -0.911409 43 1 0 -1.629011 11.578387 0.483645 44 1 0 -0.935047 11.038171 4.903738 45 1 0 -0.171274 10.052958 6.171624 46 1 0 -0.415675 6.478949 3.655587 47 1 0 -2.191469 6.465236 3.611228 48 1 0 -1.283132 7.386033 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660494 4.226026 4.800454 0.000000 5 N 5.455293 3.837827 5.507723 2.827941 0.000000 6 N 5.987663 5.140838 6.077413 3.061621 1.348120 7 N 7.641806 5.253901 5.409524 4.441329 2.188839 8 N 2.555507 5.214032 7.458497 2.799411 4.384336 9 N 9.343822 12.639389 13.278582 9.056739 10.180381 10 C 7.260442 5.786904 5.977040 4.017460 2.082112 11 C 6.584009 3.949920 5.078415 3.767095 1.345142 12 C 4.072469 2.987840 5.803186 2.416292 1.449838 13 C 4.022175 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882755 2.440625 3.840142 15 C 3.723285 3.831187 5.624493 2.928150 5.027475 16 C 1.734116 4.173754 7.184887 2.957816 4.272179 17 C 1.716956 6.252908 9.556497 5.014804 5.939489 18 C 2.539531 6.282317 8.831967 4.117876 5.355617 19 C 8.188708 11.525862 12.374920 8.027703 9.185495 20 C 3.984514 7.575327 9.555453 4.800538 6.068510 21 C 4.696658 8.645502 10.901200 6.118669 7.058901 22 C 6.071681 9.877503 11.715515 7.007300 7.969677 23 C 6.755360 10.156793 11.317386 6.807669 8.011318 24 C 6.293536 9.271119 10.029980 5.656562 7.155889 25 C 4.977568 7.949337 9.075862 4.519064 6.132219 26 C 5.240833 2.369252 3.620467 2.355764 2.961730 27 C 6.417435 3.621003 2.346359 2.650587 3.586583 28 C 7.575753 4.072216 1.343909 4.036259 4.584268 29 C 7.801874 3.615422 2.349614 4.946992 5.053838 30 C 6.868975 2.344340 3.607707 4.795093 4.629246 31 C 5.549112 1.353472 4.062838 3.679113 3.618502 32 H 8.065816 6.861016 6.599464 4.739273 3.123412 33 H 6.731863 3.330240 4.887712 4.255370 2.134242 34 H 4.165475 4.768258 5.749174 0.974504 3.209110 35 H 2.834440 2.249371 6.202209 3.358453 4.122660 36 H 2.452820 7.156053 10.634409 6.078514 6.864849 37 H 4.417723 8.637049 11.407164 6.614202 7.305293 38 H 6.771090 10.732148 12.757572 8.027788 8.818459 39 H 7.120634 9.729088 9.893825 5.846379 7.485979 40 H 4.918538 7.346120 8.078395 3.670569 5.633486 41 H 6.582490 4.511687 2.585894 2.263282 3.717635 42 H 8.834333 4.505982 2.589182 5.989971 6.016197 43 H 7.291881 2.556638 4.508652 5.761189 5.359200 44 H 4.094720 2.295675 6.138699 3.359560 2.079119 45 H 3.531313 3.836655 6.740428 2.705847 2.048157 46 H 4.207408 4.672454 5.544579 2.582474 5.136190 47 H 3.481081 4.401204 6.593680 3.918616 5.940823 48 H 4.619251 3.528198 4.881578 3.307362 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480470 6.441961 0.000000 9 N 9.224539 11.339866 7.628576 0.000000 10 C 1.319566 1.359512 5.768350 10.033118 0.000000 11 C 2.201648 1.320678 5.661092 11.375040 2.088874 12 C 2.435536 3.602603 3.348208 10.005482 3.474996 13 C 3.281324 4.363595 2.969774 10.016371 4.256145 14 C 4.615369 5.856766 2.477442 10.048890 5.712126 15 C 5.708736 6.853081 3.164450 10.350801 6.722556 16 C 4.747942 6.427266 1.301709 8.885662 6.007070 17 C 6.097794 8.074002 2.308075 7.753214 7.414890 18 C 5.302776 7.402028 1.381215 6.860040 6.610631 19 C 8.298172 10.464985 6.488033 1.157928 9.188567 20 C 5.691611 7.916922 2.466481 5.385886 6.925921 21 C 6.609058 8.853582 3.731779 4.830893 7.807817 22 C 7.330631 9.584872 4.877065 3.508256 8.428306 23 C 7.241309 9.463705 5.082466 2.596092 8.246584 24 C 6.413818 8.592469 4.250737 3.508549 7.414147 25 C 5.583044 7.776557 2.869320 4.832098 6.709172 26 C 3.968012 4.256247 4.434174 11.372012 4.565700 27 C 4.310775 4.309649 5.216601 11.584936 4.639536 28 C 5.374685 4.839092 6.565066 12.913628 5.453151 29 C 6.067111 5.297843 7.223616 13.977392 6.132092 30 C 5.829029 5.250577 6.683869 13.809289 6.075709 31 C 4.846772 4.747572 5.348163 12.568912 5.340419 32 H 2.099629 2.152039 6.401102 9.770143 1.080738 33 H 3.229956 2.150799 6.133850 12.303163 3.150019 34 H 3.214920 4.976157 1.978422 8.181289 4.337805 35 H 5.108557 6.101355 3.321217 10.943630 6.142852 36 H 6.974143 8.972917 3.350902 7.706310 8.280258 37 H 6.979374 9.173232 4.068965 5.637105 8.202760 38 H 8.164849 10.402371 5.836391 3.487609 9.234821 39 H 6.665396 8.738841 4.893291 3.488196 7.544931 40 H 5.159941 7.246362 2.520737 5.647889 6.256545 41 H 4.110376 4.391744 4.985094 10.808743 4.448976 42 H 7.003613 6.004543 8.298708 14.987674 6.939918 43 H 6.625812 5.928419 7.431464 14.701729 6.849034 44 H 3.264254 3.971081 4.035028 10.905892 4.128827 45 H 2.521544 4.196622 2.733660 9.136801 3.756207 46 H 5.583362 6.871566 2.968402 9.613056 6.584718 47 H 6.623824 7.853602 3.464564 10.531414 7.699817 48 H 6.029617 6.830793 4.169449 11.308843 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550137 0.000000 14 C 4.754989 2.547375 1.559963 0.000000 15 C 5.827262 3.914047 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518793 1.506664 2.483358 17 C 7.216291 4.762564 4.810620 3.914175 4.677918 18 C 6.680959 4.355705 4.268602 3.669742 4.344292 19 C 10.414830 8.933273 8.936879 8.922526 9.254900 20 C 7.408293 5.334108 5.287142 4.936553 5.475467 21 C 8.397397 6.367035 6.524171 6.143346 6.765250 22 C 9.284328 7.446918 7.594033 7.342820 7.879593 23 C 9.285508 7.636694 7.628364 7.536950 7.918393 24 C 8.402868 6.804507 6.607806 6.599984 6.859445 25 C 7.418403 5.607375 5.350824 5.237074 5.548796 26 C 3.205121 2.506571 1.523981 2.531170 3.006485 27 C 3.592951 3.568787 2.536968 3.623755 3.675407 28 C 4.221247 4.698803 3.806976 4.768883 4.683793 29 C 4.521298 5.054431 4.348114 5.121326 5.137414 30 C 4.214082 4.367920 3.843128 4.414490 4.679861 31 C 3.558425 3.090517 2.553828 3.112257 3.643513 32 H 3.132475 4.460901 5.181547 6.618764 7.568355 33 H 1.081515 2.856847 3.537787 4.810477 5.840044 34 H 4.349061 2.645335 1.931024 2.509583 3.071821 35 H 4.876849 2.762384 2.165312 1.092980 2.159899 36 H 8.138781 5.719124 5.868575 4.950109 5.679095 37 H 8.632738 6.514245 6.807167 6.304171 7.042529 38 H 10.123208 8.306600 8.554124 8.274251 8.860673 39 H 8.657838 7.269019 6.956991 7.080244 7.202123 40 H 6.865100 5.126948 4.638931 4.612763 4.771644 41 H 3.906436 3.820736 2.739676 3.875072 3.819046 42 H 5.344938 6.099451 5.431050 6.173114 6.106493 43 H 4.867162 5.044431 4.688196 5.085136 5.397055 44 H 2.736017 1.091208 2.188964 2.810534 4.234357 45 H 3.312020 1.091441 2.178587 2.765484 4.189008 46 H 6.001450 4.198232 2.769886 2.164881 1.091994 47 H 6.785703 4.710393 3.502150 2.169638 1.092015 48 H 5.788089 4.239789 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973087 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236322 5.758793 10.319570 6.777485 27 C 4.886738 7.252576 6.585416 10.596394 7.417766 28 C 6.136788 8.537790 7.935465 11.943675 8.799122 29 C 6.574813 8.974336 8.560615 12.967921 9.573782 30 C 5.854496 8.179353 7.946961 12.750289 9.092482 31 C 4.506594 6.813988 6.585666 11.490529 7.752106 32 H 6.802848 8.040662 7.145088 9.018880 7.253728 33 H 5.688109 7.593652 7.199294 11.311520 8.078152 34 H 2.489309 4.244967 3.229121 7.127217 3.829821 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818109 2.734895 2.724664 4.588568 2.160818 38 H 6.861870 5.068420 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636445 2.673580 3.405811 40 H 3.776290 4.027404 2.685774 4.597581 2.150696 41 H 4.924931 7.180518 6.337263 9.863890 6.984232 42 H 7.639950 10.041080 9.638727 13.993004 10.647196 43 H 6.488301 8.720041 8.631037 13.624668 9.850632 44 H 3.342957 5.069699 4.941452 9.816848 6.063086 45 H 2.571675 3.923351 3.505836 8.053066 4.429515 46 H 2.756884 4.791186 4.174095 8.553878 5.068594 47 H 2.695077 4.494734 4.395840 9.426916 5.581217 48 H 3.437677 5.711747 5.399164 10.229296 6.520983 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086629 9.048505 7.955373 6.740418 27 C 8.739094 9.657153 9.422636 8.215974 7.123602 28 C 10.121003 11.043041 10.790860 9.565854 8.493958 29 C 10.854801 11.875915 11.752467 10.585763 9.433732 30 C 10.305451 11.423951 11.461798 10.391245 9.153572 31 C 8.942494 10.082144 10.175659 9.154064 7.887093 32 H 8.053746 8.509269 8.218752 7.431158 6.914243 33 H 9.089956 10.064590 10.129375 9.234868 8.168261 34 H 5.155054 6.041608 5.872900 4.756723 3.573810 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924853 4.245393 5.261186 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326805 9.130198 8.762010 7.500272 6.509155 42 H 11.934101 12.945616 12.796049 11.609974 10.478169 43 H 11.013428 12.183983 12.307533 11.286109 10.016418 44 H 7.009666 8.170441 8.489833 7.732962 6.498108 45 H 5.364819 6.456152 6.741677 6.029233 4.846745 46 H 6.425391 7.411059 7.280350 6.125275 4.893879 47 H 6.780577 7.934238 8.075925 7.110751 5.798495 48 H 7.825675 8.926517 8.915925 7.805353 6.523526 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533400 5.463430 6.244998 7.015326 7.070312 33 H 3.044884 3.539231 3.907257 3.884210 3.429554 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022197 4.969736 5.021723 4.065981 36 H 7.287375 8.326565 9.605334 10.008502 9.167044 37 H 8.326576 9.166229 10.530196 11.147905 10.474836 38 H 10.060558 10.676094 12.062215 12.863695 12.365120 39 H 8.191986 8.270359 9.572108 10.686444 10.632208 40 H 5.930942 6.198320 7.549145 8.540858 8.353777 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990514 4.917607 4.969250 4.035043 45 H 3.457248 4.471186 5.688342 6.113787 5.417552 46 H 3.347463 3.694227 4.800333 5.516634 5.290003 47 H 4.007620 4.731011 5.656735 5.990205 5.435519 48 H 2.667861 3.178200 3.938755 4.281080 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376312 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966562 4.925391 0.000000 35 H 2.796664 7.125225 4.720290 3.515151 0.000000 36 H 7.805772 8.861832 8.518083 5.285654 5.201921 37 H 9.093313 8.518704 9.255003 5.684076 6.805457 38 H 11.009704 9.277800 10.904870 7.065646 8.938842 39 H 9.467690 7.466547 9.520805 5.037304 8.088517 40 H 7.143587 6.520151 7.581372 2.783068 5.628325 41 H 3.371841 5.124869 4.128249 3.185749 4.516329 42 H 3.388286 7.773720 4.646224 6.937074 6.028483 43 H 2.134549 7.863572 3.942383 6.556769 4.534118 44 H 2.799705 5.165081 2.694307 3.631150 2.580017 45 H 4.099136 4.604480 3.798624 2.526101 3.094590 46 H 4.288500 7.319811 6.177242 2.624041 3.062932 47 H 4.442079 8.545876 6.759357 3.893945 2.514804 48 H 3.111723 7.776590 5.647143 3.725483 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294407 4.960135 4.302289 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866617 10.172121 7.449934 5.536351 42 H 11.070713 12.230990 13.937738 11.671648 9.565969 43 H 9.655843 11.097108 13.091934 11.581327 9.260928 44 H 5.955728 7.009129 8.973040 8.261377 6.070425 45 H 4.829079 5.474632 7.277595 6.600996 4.538306 46 H 5.804381 6.861019 8.438272 6.353412 4.009259 47 H 5.388504 6.968871 8.867525 7.527520 5.133034 48 H 6.710702 8.105457 9.918224 8.070864 5.680697 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484836 5.966562 4.506733 0.000000 45 H 4.552396 7.169208 6.066716 1.778070 0.000000 46 H 3.522711 6.479643 6.126799 4.755432 4.377638 47 H 4.895989 6.910689 6.020170 4.915375 4.848563 48 H 3.518283 5.183630 4.622052 4.442284 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924780738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000009 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2303. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2649 38. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2033. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000049 -0.000002921 -0.000001317 2 9 -0.000000918 -0.000001309 -0.000000249 3 9 0.000001085 0.000002889 0.000000868 4 8 0.000000506 0.000000843 0.000000170 5 7 -0.000002009 0.000000584 0.000000772 6 7 -0.000001909 0.000001397 0.000001359 7 7 -0.000002824 0.000001937 0.000001759 8 7 0.000000527 -0.000000833 -0.000000392 9 7 0.000001355 0.000001234 0.000000188 10 6 -0.000002672 0.000002407 0.000001617 11 6 -0.000002546 0.000001430 0.000001144 12 6 -0.000001507 -0.000000523 0.000000306 13 6 -0.000000217 0.000000088 0.000000125 14 6 0.000000479 -0.000001147 -0.000000497 15 6 0.000001774 -0.000000781 -0.000001026 16 6 0.000000509 -0.000001526 -0.000000722 17 6 0.000000183 -0.000002635 -0.000001098 18 6 0.000000470 -0.000001505 -0.000000863 19 6 0.000000985 0.000000802 -0.000000095 20 6 0.000000593 -0.000000849 -0.000000508 21 6 0.000000096 -0.000001573 -0.000000644 22 6 0.000000469 -0.000000909 -0.000000433 23 6 0.000000986 0.000000212 -0.000000141 24 6 0.000001371 0.000000709 -0.000000066 25 6 0.000001353 0.000000267 -0.000000284 26 6 -0.000000073 0.000000257 0.000000156 27 6 0.000000666 0.000001446 0.000000358 28 6 0.000000421 0.000001907 0.000000651 29 6 0.000000054 0.000001151 0.000000440 30 6 -0.000000345 0.000000098 0.000000118 31 6 -0.000000667 -0.000000146 -0.000000024 32 1 -0.000002852 0.000002934 0.000002009 33 1 -0.000002635 0.000000845 0.000000996 34 1 0.000000528 0.000000538 0.000000122 35 1 0.000000183 -0.000001713 -0.000000772 36 1 0.000000065 -0.000003297 -0.000001347 37 1 -0.000000267 -0.000002288 -0.000000878 38 1 0.000000045 -0.000001306 -0.000000557 39 1 0.000001836 0.000001589 0.000000138 40 1 0.000001504 0.000000574 -0.000000183 41 1 0.000000879 0.000002002 0.000000618 42 1 0.000000123 0.000001502 0.000000629 43 1 -0.000000797 -0.000000461 0.000000071 44 1 -0.000001868 -0.000000900 0.000000102 45 1 -0.000001502 -0.000000550 0.000000209 46 1 0.000002289 -0.000000232 -0.000000633 47 1 0.000002274 -0.000001634 -0.000001391 48 1 0.000001950 -0.000000608 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000057 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 58 72 155 DE= -1.77D-11 DEPred=-3.28D-11 R= 5.41D-01 Trust test= 5.41D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00214 0.00316 0.00430 0.00566 0.00739 Eigenvalues --- 0.00899 0.00971 0.01126 0.01595 0.01664 Eigenvalues --- 0.01788 0.01864 0.01958 0.02045 0.02111 Eigenvalues --- 0.02142 0.02151 0.02162 0.02184 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02246 0.02257 Eigenvalues --- 0.02268 0.02280 0.02305 0.02421 0.02466 Eigenvalues --- 0.02503 0.03097 0.03586 0.04511 0.04733 Eigenvalues --- 0.05073 0.05309 0.05413 0.05547 0.05620 Eigenvalues --- 0.05660 0.06070 0.06829 0.07125 0.08016 Eigenvalues --- 0.08277 0.08409 0.08945 0.09401 0.12756 Eigenvalues --- 0.14704 0.15346 0.15756 0.15889 0.15950 Eigenvalues --- 0.15962 0.15977 0.15995 0.16003 0.16010 Eigenvalues --- 0.16018 0.16058 0.16447 0.17701 0.18232 Eigenvalues --- 0.19114 0.19959 0.21692 0.21972 0.22078 Eigenvalues --- 0.22530 0.22849 0.23022 0.23604 0.23863 Eigenvalues --- 0.24386 0.24478 0.24697 0.24958 0.24996 Eigenvalues --- 0.25083 0.25333 0.25944 0.26543 0.28201 Eigenvalues --- 0.29213 0.30017 0.30585 0.30905 0.32668 Eigenvalues --- 0.33421 0.34095 0.34441 0.34559 0.34645 Eigenvalues --- 0.34698 0.34829 0.35050 0.35316 0.35440 Eigenvalues --- 0.35488 0.35506 0.35550 0.35593 0.35761 Eigenvalues --- 0.36001 0.36034 0.36161 0.36761 0.38285 Eigenvalues --- 0.38347 0.39682 0.40428 0.42428 0.42706 Eigenvalues --- 0.42946 0.43634 0.45577 0.45786 0.45883 Eigenvalues --- 0.46701 0.47161 0.47379 0.47623 0.48036 Eigenvalues --- 0.48163 0.49791 0.50654 0.51981 0.53294 Eigenvalues --- 0.54113 0.55008 0.55714 0.56052 0.60417 Eigenvalues --- 0.65950 0.68435 1.30206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.66799508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13534035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.567002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947530 6.664971 2 9 0 -2.011433 10.803168 2.889718 3 9 0 2.350515 9.529331 -0.057325 4 8 0 1.107020 8.410678 4.442308 5 7 0 1.134143 11.170764 5.057475 6 7 0 2.182764 10.901508 5.860795 7 7 0 2.701604 12.555771 4.412623 8 7 0 -0.483079 7.355951 6.490680 9 7 0 3.712707 4.224915 12.039298 10 6 0 3.095466 11.756178 5.439168 11 6 0 1.462074 12.153101 4.199056 12 6 0 -0.086754 10.392967 5.137944 13 6 0 -0.044988 9.172820 4.182737 14 6 0 -1.330254 8.307986 4.366145 15 6 0 -1.303607 7.079405 3.446989 16 6 0 -1.463269 7.860868 5.798775 17 6 0 -2.194700 7.255976 8.035855 18 6 0 -0.876006 7.013151 7.769684 19 6 0 2.938087 4.698217 11.320448 20 6 0 0.107469 6.424425 8.696816 21 6 0 -0.143001 6.371962 10.074295 22 6 0 0.779597 5.803750 10.938388 23 6 0 1.975767 5.285709 10.427638 24 6 0 2.242408 5.340213 9.055301 25 6 0 1.310174 5.907514 8.199263 26 6 0 0.061123 9.664451 2.744141 27 6 0 1.175337 9.353112 1.965867 28 6 0 1.265909 9.842404 0.671857 29 6 0 0.286736 10.640934 0.103436 30 6 0 -0.829755 10.957575 0.870875 31 6 0 -0.920161 10.467494 2.162853 32 1 0 4.075920 11.808979 5.890739 33 1 0 0.774343 12.537251 3.458023 34 1 0 0.973660 7.975159 5.303816 35 1 0 -2.195497 8.928290 4.118792 36 1 0 -2.751212 7.051486 8.938416 37 1 0 -1.057099 6.792497 10.479354 38 1 0 0.584385 5.766268 12.004020 39 1 0 3.171399 4.937466 8.667835 40 1 0 1.505816 5.947218 7.134000 41 1 0 1.965628 8.736283 2.373681 42 1 0 0.400114 11.002538 -0.911409 43 1 0 -1.629011 11.578396 0.483648 44 1 0 -0.935040 11.038171 4.903731 45 1 0 -0.171278 10.052953 6.171621 46 1 0 -0.415698 6.478941 3.655587 47 1 0 -2.191492 6.465249 3.611215 48 1 0 -1.283136 7.386038 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660497 4.226026 4.800454 0.000000 5 N 5.455299 3.837830 5.507725 2.827938 0.000000 6 N 5.987663 5.140842 6.077430 3.061627 1.348120 7 N 7.641813 5.253910 5.409531 4.441326 2.188839 8 N 2.555507 5.214029 7.458498 2.799409 4.384322 9 N 9.343823 12.639383 13.278580 9.056736 10.180357 10 C 7.260444 5.786911 5.977059 4.017464 2.082112 11 C 6.584019 3.949928 5.078412 3.767089 1.345142 12 C 4.072477 2.987837 5.803185 2.416293 1.449838 13 C 4.022179 2.863012 4.882997 1.405475 2.479374 14 C 2.842633 2.978217 5.882757 2.440625 3.840141 15 C 3.723279 3.831186 5.624497 2.928152 5.027475 16 C 1.734116 4.173755 7.184888 2.957816 4.272175 17 C 1.716956 6.252910 9.556499 5.014805 5.939487 18 C 2.539531 6.282315 8.831968 4.117876 5.355606 19 C 8.188708 11.525857 12.374918 8.027700 9.185472 20 C 3.984514 7.575324 9.555453 4.800536 6.068493 21 C 4.696659 8.645506 10.901207 6.118676 7.058901 22 C 6.071681 9.877505 11.715521 7.007305 7.969672 23 C 6.755360 10.156789 11.317385 6.807667 8.011296 24 C 6.293536 9.271108 10.029972 5.656550 7.155850 25 C 4.977568 7.949325 9.075853 4.519050 6.132179 26 C 5.240836 2.369252 3.620467 2.355763 2.961733 27 C 6.417438 3.621003 2.346359 2.650587 3.586585 28 C 7.575756 4.072216 1.343909 4.036259 4.584271 29 C 7.801878 3.615422 2.349614 4.946991 5.053842 30 C 6.868980 2.344341 3.607707 4.795093 4.629250 31 C 5.549117 1.353472 4.062838 3.679113 3.618506 32 H 8.065814 6.861024 6.599491 4.739279 3.123412 33 H 6.731878 3.330249 4.887696 4.255361 2.134242 34 H 4.165479 4.768258 5.749175 0.974504 3.209101 35 H 2.834442 2.249371 6.202211 3.358453 4.122659 36 H 2.452820 7.156056 10.634411 6.078515 6.864848 37 H 4.417723 8.637060 11.407177 6.614215 7.305309 38 H 6.771090 10.732154 12.757582 8.027797 8.818463 39 H 7.120635 9.729072 9.893810 5.846361 7.485928 40 H 4.918538 7.346102 8.078379 3.670542 5.633429 41 H 6.582492 4.511688 2.585895 2.263282 3.717636 42 H 8.834336 4.505982 2.589182 5.989970 6.016201 43 H 7.291887 2.556638 4.508652 5.761188 5.359204 44 H 4.094737 2.295669 6.138692 3.359559 2.079119 45 H 3.531318 3.836650 6.740429 2.705852 2.048157 46 H 4.207394 4.672459 5.544595 2.582482 5.136195 47 H 3.481075 4.401196 6.593680 3.918621 5.940823 48 H 4.619249 3.528198 4.881573 3.307354 5.218797 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480451 6.441945 0.000000 9 N 9.224507 11.339827 7.628576 0.000000 10 C 1.319566 1.359512 5.768332 10.033076 0.000000 11 C 2.201648 1.320678 5.661078 11.375011 2.088874 12 C 2.435536 3.602604 3.348198 10.005471 3.474997 13 C 3.281329 4.363597 2.969771 10.016367 4.256150 14 C 4.615369 5.856767 2.477443 10.048891 5.712128 15 C 5.708740 6.853084 3.164458 10.350811 6.722561 16 C 4.747935 6.427262 1.301709 8.885663 6.007064 17 C 6.097785 8.073998 2.308075 7.753215 7.414881 18 C 5.302758 7.402013 1.381215 6.860040 6.610612 19 C 8.298141 10.464948 6.488034 1.157928 9.188527 20 C 5.691585 7.916897 2.466481 5.385886 6.925893 21 C 6.609051 8.853576 3.731781 4.830893 7.807807 22 C 7.330618 9.584859 4.877067 3.508256 8.428289 23 C 7.241278 9.463670 5.082466 2.596092 8.246546 24 C 6.413768 8.592415 4.250736 3.508548 7.414090 25 C 5.582994 7.776506 2.869318 4.832098 6.709117 26 C 3.968023 4.256255 4.434172 11.372008 4.565713 27 C 4.310790 4.309656 5.216601 11.584933 4.639552 28 C 5.374700 4.839102 6.565066 12.913625 5.453170 29 C 6.067125 5.297856 7.223615 13.977389 6.132110 30 C 5.829041 5.250591 6.683867 13.809285 6.075724 31 C 4.846781 4.747583 5.348161 12.568907 5.340431 32 H 2.099629 2.152039 6.401082 9.770094 1.080738 33 H 3.229956 2.150800 6.133839 12.303138 3.150020 34 H 3.214915 4.976146 1.978421 8.181285 4.337797 35 H 5.108555 6.101357 3.321217 10.943630 6.142853 36 H 6.974134 8.972913 3.350902 7.706311 8.280248 37 H 6.979382 9.173245 4.068968 5.637105 8.202768 38 H 8.164846 10.402369 5.836394 3.487608 9.234816 39 H 6.665333 8.738771 4.893289 3.488196 7.544858 40 H 5.159874 7.246294 2.520732 5.647889 6.256473 41 H 4.110391 4.391746 4.985094 10.808741 4.448990 42 H 7.003627 6.004557 8.298707 14.987670 6.939937 43 H 6.625821 5.928434 7.431462 14.701724 6.849048 44 H 3.264253 3.971080 4.035024 10.905885 4.128826 45 H 2.521542 4.196621 2.733649 9.136794 3.756206 46 H 5.583373 6.871575 2.968407 9.613063 6.584730 47 H 6.623830 7.853605 3.464584 10.531441 7.699823 48 H 6.029617 6.830791 4.169453 11.308847 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956859 2.518793 1.506664 2.483360 17 C 7.216291 4.762566 4.810621 3.914175 4.677918 18 C 6.680949 4.355701 4.268600 3.669743 4.344297 19 C 10.414803 8.933263 8.936875 8.922527 9.254911 20 C 7.408275 5.334100 5.287139 4.936554 5.475475 21 C 8.397397 6.367041 6.524176 6.143349 6.765254 22 C 9.284321 7.446920 7.594037 7.342823 7.879599 23 C 9.285483 7.636684 7.628360 7.536951 7.918402 24 C 8.402825 6.804484 6.607794 6.599982 6.859458 25 C 7.418361 5.607350 5.350811 5.237072 5.548810 26 C 3.205124 2.506570 1.523981 2.531171 3.006485 27 C 3.592950 3.568787 2.536969 3.623756 3.675409 28 C 4.221248 4.698802 3.806976 4.768885 4.683795 29 C 4.521302 5.054429 4.348114 5.121328 5.137415 30 C 4.214089 4.367918 3.843128 4.414491 4.679862 31 C 3.558432 3.090516 2.553828 3.112258 3.643513 32 H 3.132476 4.460902 5.181553 6.618766 7.568362 33 H 1.081515 2.856847 3.537783 4.810478 5.840042 34 H 4.349051 2.645333 1.931024 2.509585 3.071828 35 H 4.876851 2.762381 2.165311 1.092980 2.159899 36 H 8.138783 5.719128 5.868577 4.950109 5.679094 37 H 8.632755 6.514263 6.807180 6.304177 7.042530 38 H 10.123213 8.306610 8.554132 8.274256 8.860678 39 H 8.657780 7.268987 6.956973 7.080241 7.202139 40 H 6.865041 5.126909 4.638907 4.612758 4.771661 41 H 3.906432 3.820736 2.739676 3.875073 3.819049 42 H 5.344942 6.099450 5.431050 6.173116 6.106495 43 H 4.867170 5.044429 4.688196 5.085137 5.397055 44 H 2.736017 1.091208 2.188963 2.810535 4.234357 45 H 3.312020 1.091441 2.178588 2.765480 4.189007 46 H 6.001457 4.198236 2.769892 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788085 4.239783 2.812111 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789794 24 C 5.539918 4.939366 3.765108 2.454999 2.421154 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758792 10.319566 6.777482 27 C 4.886739 7.252578 6.585417 10.596392 7.417765 28 C 6.136789 8.537791 7.935465 11.943672 8.799121 29 C 6.574814 8.974338 8.560616 12.967918 9.573781 30 C 5.854497 8.179355 7.946960 12.750285 9.092480 31 C 4.506595 6.813990 6.585665 11.490525 7.752104 32 H 6.802841 8.040649 7.145066 9.018832 7.253695 33 H 5.688109 7.593657 7.199288 11.311497 8.078139 34 H 2.489310 4.244969 3.229121 7.127214 3.829819 35 H 2.120824 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734892 2.724664 4.588568 2.160818 38 H 6.861873 5.068419 4.649415 2.673558 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776287 4.027406 2.685773 4.597581 2.150696 41 H 4.924932 7.180519 6.337264 9.863888 6.984231 42 H 7.639952 10.041082 9.638727 13.993001 10.647195 43 H 6.488302 8.720043 8.631037 13.624664 9.850630 44 H 3.342961 5.069709 4.941453 9.816842 6.063083 45 H 2.571670 3.923351 3.505829 8.053059 4.429506 46 H 2.756879 4.791177 4.174093 8.553885 5.068597 47 H 2.695085 4.494741 4.395857 9.426942 5.581239 48 H 3.437678 5.711748 5.399167 10.229301 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086633 9.048501 7.955362 6.740406 27 C 8.739101 9.657158 9.422634 8.215964 7.123592 28 C 10.121009 11.043046 10.790858 9.565845 8.493948 29 C 10.854807 11.875919 11.752464 10.585754 9.433722 30 C 10.305456 11.423955 11.461795 10.391235 9.153561 31 C 8.942499 10.082148 10.175656 9.154053 7.887082 32 H 8.053731 8.509246 8.218707 7.431093 6.914182 33 H 9.089960 10.064587 10.129354 9.234830 8.168224 34 H 5.155060 6.041612 5.872897 4.756711 3.573795 35 H 6.798204 8.069747 8.394604 7.545755 6.169689 36 H 2.924849 4.245391 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130204 8.762009 7.500263 6.509145 42 H 11.934107 12.945620 12.796047 11.609964 10.478160 43 H 11.013432 12.183986 12.307529 11.286099 10.016408 44 H 7.009677 8.170448 8.489827 7.732945 6.498089 45 H 5.364826 6.456156 6.741669 6.029212 4.846720 46 H 6.425389 7.411059 7.280356 6.125287 4.893890 47 H 6.780591 7.934255 8.075951 7.110783 5.798527 48 H 7.825677 8.926521 8.915930 7.805359 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533415 5.463450 6.245023 7.015349 7.070330 33 H 3.044880 3.539219 3.907244 3.884203 3.429554 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022198 4.969738 5.021725 4.065983 36 H 7.287377 8.326567 9.605336 10.008504 9.167047 37 H 8.326588 9.166241 10.530208 11.147917 10.474847 38 H 10.060566 10.676103 12.062224 12.863704 12.365127 39 H 8.191969 8.270342 9.572093 10.686429 10.632193 40 H 5.930921 6.198301 7.549127 8.540841 8.353760 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990509 4.917600 4.969243 4.035035 45 H 3.457249 4.471188 5.688343 6.113786 5.417550 46 H 3.347472 3.694239 4.800347 5.516646 5.290012 47 H 4.007616 4.731010 5.656732 5.990199 5.435512 48 H 2.667854 3.178193 3.938750 4.281077 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376327 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966556 4.925380 0.000000 35 H 2.796664 7.125226 4.720293 3.515152 0.000000 36 H 7.805775 8.861818 8.518091 5.285656 5.201922 37 H 9.093324 8.518707 9.255024 5.684089 6.805462 38 H 11.009712 9.277789 10.904877 7.065654 8.938845 39 H 9.467674 7.466466 9.520753 5.037287 8.088513 40 H 7.143568 6.520074 7.581318 2.783039 5.628320 41 H 3.371842 5.124890 4.128234 3.185750 4.516331 42 H 3.388286 7.773745 4.646217 6.937074 6.028484 43 H 2.134549 7.863589 3.942387 6.556770 4.534120 44 H 2.799698 5.165079 2.694309 3.631150 2.580016 45 H 4.099134 4.604478 3.798625 2.526103 3.094582 46 H 4.288507 7.319826 6.177245 2.624051 3.062932 47 H 4.442072 8.545884 6.759353 3.893958 2.514800 48 H 3.111720 7.776594 5.647135 3.725481 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304687 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753694 4.298188 4.959724 2.479196 0.000000 41 H 8.257292 8.866630 10.172131 7.449917 5.536330 42 H 11.070715 12.231002 13.937747 11.671633 9.565952 43 H 9.655846 11.097119 13.091941 11.581312 9.260911 44 H 5.955739 7.009153 8.973055 8.261351 6.070393 45 H 4.829080 5.474652 7.277607 6.600968 4.538267 46 H 5.804371 6.861014 8.438270 6.353427 4.009277 47 H 5.388509 6.968878 8.867538 7.527557 5.133074 48 H 6.710703 8.105459 9.918226 8.070872 5.680706 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966554 4.506725 0.000000 45 H 4.552400 7.169206 6.066712 1.778070 0.000000 46 H 3.522725 6.479656 6.126807 4.755435 4.377640 47 H 4.895992 6.910684 6.020161 4.915373 4.848563 48 H 3.518275 5.183628 4.622052 4.442279 4.752127 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927260720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000103 -0.000002888 -0.000001193 2 9 -0.000001045 -0.000001345 -0.000000339 3 9 0.000001031 0.000002883 0.000000901 4 8 0.000000506 0.000000852 0.000000219 5 7 -0.000002173 0.000000894 0.000000978 6 7 -0.000002086 0.000001314 0.000001058 7 7 -0.000002979 0.000002306 0.000001854 8 7 0.000000604 -0.000000963 -0.000000616 9 7 0.000001219 0.000001247 0.000000114 10 6 -0.000002515 0.000002254 0.000001542 11 6 -0.000002477 0.000000930 0.000001143 12 6 -0.000001347 -0.000000118 0.000000298 13 6 -0.000000076 -0.000000134 0.000000095 14 6 0.000000590 -0.000001058 -0.000000576 15 6 0.000001759 -0.000000893 -0.000000848 16 6 0.000000365 -0.000001545 -0.000000742 17 6 0.000000115 -0.000002652 -0.000001156 18 6 0.000000443 -0.000001504 -0.000000711 19 6 0.000001380 0.000000677 0.000000175 20 6 0.000000592 -0.000000918 -0.000000532 21 6 0.000000218 -0.000001374 -0.000000625 22 6 0.000000142 -0.000000731 -0.000000430 23 6 0.000000910 0.000000215 -0.000000214 24 6 0.000001330 0.000000744 -0.000000376 25 6 0.000001294 0.000000064 -0.000000288 26 6 0.000000094 0.000000462 0.000000089 27 6 0.000000444 0.000001464 0.000000555 28 6 0.000000540 0.000001848 0.000000600 29 6 0.000000102 0.000001198 0.000000431 30 6 -0.000000478 0.000000092 0.000000221 31 6 -0.000000420 -0.000000267 -0.000000001 32 1 -0.000002794 0.000002921 0.000001996 33 1 -0.000002544 0.000000836 0.000001088 34 1 0.000000441 0.000000592 0.000000066 35 1 0.000000106 -0.000001742 -0.000000744 36 1 0.000000017 -0.000003296 -0.000001371 37 1 -0.000000236 -0.000002244 -0.000000823 38 1 0.000000056 -0.000001247 -0.000000492 39 1 0.000001867 0.000001501 0.000000117 40 1 0.000001547 0.000000511 -0.000000176 41 1 0.000000835 0.000002050 0.000000596 42 1 0.000000121 0.000001492 0.000000573 43 1 -0.000000845 -0.000000468 0.000000026 44 1 -0.000001863 -0.000000954 0.000000229 45 1 -0.000001465 -0.000000555 0.000000144 46 1 0.000002305 -0.000000178 -0.000000738 47 1 0.000002345 -0.000001640 -0.000001299 48 1 0.000001919 -0.000000636 -0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000333 RMS 0.000000075 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 58 72 156 DE= 2.18D-11 DEPred=-1.57D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 6.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00212 0.00295 0.00413 0.00536 0.00665 Eigenvalues --- 0.00755 0.00949 0.01151 0.01573 0.01665 Eigenvalues --- 0.01791 0.01874 0.01959 0.02047 0.02111 Eigenvalues --- 0.02144 0.02150 0.02162 0.02183 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02257 Eigenvalues --- 0.02269 0.02279 0.02305 0.02415 0.02487 Eigenvalues --- 0.02506 0.03075 0.03593 0.04508 0.04743 Eigenvalues --- 0.05038 0.05338 0.05500 0.05547 0.05642 Eigenvalues --- 0.05682 0.06053 0.06830 0.07122 0.07990 Eigenvalues --- 0.08402 0.08617 0.08942 0.09436 0.12750 Eigenvalues --- 0.14690 0.15414 0.15773 0.15893 0.15950 Eigenvalues --- 0.15971 0.15979 0.15995 0.16004 0.16010 Eigenvalues --- 0.16021 0.16068 0.16442 0.17710 0.18234 Eigenvalues --- 0.19125 0.20004 0.21653 0.21973 0.22168 Eigenvalues --- 0.22581 0.22870 0.23027 0.23615 0.23851 Eigenvalues --- 0.24385 0.24490 0.24694 0.24960 0.25005 Eigenvalues --- 0.25105 0.25331 0.25944 0.26513 0.28327 Eigenvalues --- 0.29297 0.30110 0.30582 0.30904 0.32633 Eigenvalues --- 0.33422 0.34109 0.34476 0.34559 0.34644 Eigenvalues --- 0.34721 0.34876 0.35093 0.35314 0.35441 Eigenvalues --- 0.35488 0.35506 0.35550 0.35593 0.35753 Eigenvalues --- 0.36003 0.36033 0.36165 0.37123 0.38180 Eigenvalues --- 0.38417 0.39700 0.40755 0.42473 0.42922 Eigenvalues --- 0.43028 0.43633 0.45611 0.45776 0.45881 Eigenvalues --- 0.46702 0.47156 0.47402 0.47624 0.48044 Eigenvalues --- 0.48147 0.49781 0.50738 0.52078 0.53429 Eigenvalues --- 0.54102 0.54971 0.56043 0.56459 0.60406 Eigenvalues --- 0.66000 0.68549 1.30251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.43322037D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12305760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 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D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.029378D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947565 6.664984 2 9 0 -2.011438 10.803151 2.889704 3 9 0 2.350543 9.529343 -0.057302 4 8 0 1.107029 8.410696 4.442325 5 7 0 1.134116 11.170791 5.057477 6 7 0 2.182753 10.901540 5.860779 7 7 0 2.701556 12.555814 4.412605 8 7 0 -0.483079 7.355935 6.490676 9 7 0 3.712695 4.224871 12.039284 10 6 0 3.095442 11.756217 5.439138 11 6 0 1.462026 12.153132 4.199055 12 6 0 -0.086766 10.392973 5.137952 13 6 0 -0.044985 9.172826 4.182745 14 6 0 -1.330245 8.307981 4.366146 15 6 0 -1.303578 7.079396 3.446995 16 6 0 -1.463265 7.860867 5.798777 17 6 0 -2.194690 7.256002 8.035866 18 6 0 -0.876003 7.013151 7.769685 19 6 0 2.938076 4.698180 11.320437 20 6 0 0.107467 6.424413 8.696814 21 6 0 -0.142973 6.372010 10.074301 22 6 0 0.779622 5.803789 10.938391 23 6 0 1.975758 5.285680 10.427630 24 6 0 2.242369 5.340125 9.055284 25 6 0 1.310139 5.907435 8.199249 26 6 0 0.061131 9.664455 2.744147 27 6 0 1.175353 9.353122 1.965883 28 6 0 1.265930 9.842410 0.671871 29 6 0 0.286754 10.640929 0.103440 30 6 0 -0.829746 10.957562 0.870870 31 6 0 -0.920156 10.467485 2.162848 32 1 0 4.075903 11.809024 5.890694 33 1 0 0.774280 12.537283 3.458037 34 1 0 0.973662 7.975164 5.303825 35 1 0 -2.195492 8.928275 4.118784 36 1 0 -2.751200 7.051524 8.938431 37 1 0 -1.057043 6.792599 10.479366 38 1 0 0.584434 5.766354 12.004029 39 1 0 3.171334 4.937325 8.667810 40 1 0 1.505756 5.947094 7.133980 41 1 0 1.965647 8.736302 2.373706 42 1 0 0.400136 11.002530 -0.911405 43 1 0 -1.629005 11.578373 0.483635 44 1 0 -0.935066 11.038162 4.903746 45 1 0 -0.171281 10.052955 6.171629 46 1 0 -0.415657 6.478950 3.655593 47 1 0 -2.191450 6.465224 3.611227 48 1 0 -1.283115 7.386024 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828318 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660490 4.226028 4.800452 0.000000 5 N 5.455268 3.837827 5.507723 2.827944 0.000000 6 N 5.987646 5.140837 6.077397 3.061616 1.348121 7 N 7.641781 5.253891 5.409510 4.441328 2.188839 8 N 2.555508 5.214037 7.458494 2.799412 4.384347 9 N 9.343821 12.639395 13.278565 9.056733 10.180398 10 C 7.260423 5.786898 5.977014 4.017453 2.082112 11 C 6.583982 3.949912 5.078416 3.767098 1.345143 12 C 4.072444 2.987847 5.803188 2.416292 1.449837 13 C 4.022166 2.863015 4.882997 1.405475 2.479374 14 C 2.842636 2.978218 5.882756 2.440627 3.840142 15 C 3.723303 3.831187 5.624495 2.928152 5.027476 16 C 1.734116 4.173755 7.184887 2.957818 4.272178 17 C 1.716956 6.252906 9.556494 5.014798 5.939471 18 C 2.539531 6.282319 8.831961 4.117872 5.355615 19 C 8.188707 11.525868 12.374905 8.027697 9.185511 20 C 3.984513 7.575331 9.555445 4.800534 6.068516 21 C 4.696658 8.645497 10.901181 6.118652 7.058879 22 C 6.071681 9.877500 11.715494 7.007284 7.969662 23 C 6.755359 10.156799 11.317373 6.807664 8.011331 24 C 6.293534 9.271133 10.029978 5.656570 7.155931 25 C 4.977566 7.949352 9.075863 4.519076 6.132261 26 C 5.240828 2.369253 3.620467 2.355763 2.961729 27 C 6.417432 3.621004 2.346359 2.650585 3.586583 28 C 7.575752 4.072217 1.343908 4.036258 4.584268 29 C 7.801874 3.615421 2.349614 4.946991 5.053836 30 C 6.868972 2.344340 3.607707 4.795093 4.629244 31 C 5.549107 1.353472 4.062838 3.679114 3.618501 32 H 8.065799 6.861009 6.599429 4.739263 3.123412 33 H 6.731833 3.330232 4.887731 4.255381 2.134243 34 H 4.165470 4.768262 5.749170 0.974504 3.209122 35 H 2.834441 2.249372 6.202210 3.358454 4.122658 36 H 2.452821 7.156050 10.634406 6.078507 6.864826 37 H 4.417724 8.637035 11.407138 6.614175 7.305246 38 H 6.771091 10.732140 12.757544 8.027766 8.818428 39 H 7.120633 9.729109 9.893832 5.846399 7.486044 40 H 4.918535 7.346144 8.078410 3.670603 5.633559 41 H 6.582487 4.511688 2.585896 2.263279 3.717635 42 H 8.834333 4.505982 2.589181 5.989969 6.016195 43 H 7.291878 2.556636 4.508652 5.761188 5.359197 44 H 4.094683 2.295686 6.138710 3.359559 2.079119 45 H 3.531287 3.836666 6.740426 2.705842 2.048158 46 H 4.207425 4.672453 5.544578 2.582473 5.136190 47 H 3.481109 4.401206 6.593681 3.918617 5.940824 48 H 4.619267 3.528197 4.881580 3.307364 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480485 6.441973 0.000000 9 N 9.224563 11.339896 7.628574 0.000000 10 C 1.319566 1.359512 5.768365 10.033150 0.000000 11 C 2.201648 1.320677 5.661101 11.375062 2.088874 12 C 2.435536 3.602603 3.348213 10.005487 3.474996 13 C 3.281321 4.363591 2.969775 10.016368 4.256139 14 C 4.615369 5.856762 2.477440 10.048884 5.712123 15 C 5.708734 6.853076 3.164441 10.350785 6.722550 16 C 4.747945 6.427264 1.301709 8.885661 6.007071 17 C 6.097783 8.073986 2.308076 7.753213 7.414879 18 C 5.302781 7.402028 1.381215 6.860039 6.610636 19 C 8.298196 10.465012 6.488031 1.157928 9.188597 20 C 5.691623 7.916933 2.466480 5.385885 6.925935 21 C 6.609040 8.853563 3.731776 4.830894 7.807801 22 C 7.330620 9.584860 4.877063 3.508257 8.428298 23 C 7.241330 9.463728 5.082464 2.596092 8.246611 24 C 6.413872 8.592525 4.250737 3.508548 7.414208 25 C 5.583098 7.776610 2.869322 4.832097 6.709230 26 C 3.968003 4.256236 4.434174 11.372008 4.565686 27 C 4.310762 4.309637 5.216599 11.584925 4.639516 28 C 5.374670 4.839077 6.565065 12.913616 5.453128 29 C 6.067098 5.297825 7.223615 13.977384 6.132069 30 C 5.829020 5.250560 6.683870 13.809286 6.075692 31 C 4.846766 4.747559 5.348165 12.568911 5.340406 32 H 2.099628 2.152039 6.401117 9.770182 1.080738 33 H 3.229956 2.150799 6.133859 12.303182 3.150019 34 H 3.214931 4.976168 1.978422 8.181284 4.337814 35 H 5.108556 6.101347 3.321217 10.943629 6.142847 36 H 6.974128 8.972895 3.350902 7.706308 8.280242 37 H 6.979329 9.173184 4.068960 5.637107 8.202715 38 H 8.164820 10.402341 5.836388 3.487610 9.234794 39 H 6.665476 8.738926 4.893293 3.488194 7.545022 40 H 5.160029 7.246447 2.520741 5.647888 6.256636 41 H 4.110361 4.391735 4.985089 10.808728 4.448955 42 H 7.003599 6.004524 8.298707 14.987664 6.939894 43 H 6.625804 5.928402 7.431465 14.701727 6.849018 44 H 3.264257 3.971083 4.035026 10.905894 4.128831 45 H 2.521547 4.196624 2.733666 9.136805 3.756211 46 H 5.583357 6.871561 2.968390 9.613035 6.584709 47 H 6.623824 7.853598 3.464553 10.531394 7.699812 48 H 6.029614 6.830787 4.169441 11.308826 6.893031 11 12 13 14 15 11 C 0.000000 12 C 2.525558 0.000000 13 C 3.339697 1.550137 0.000000 14 C 4.754985 2.547374 1.559963 0.000000 15 C 5.827261 3.914047 2.551046 1.534592 0.000000 16 C 5.435069 2.956856 2.518792 1.506664 2.483360 17 C 7.216271 4.762545 4.810612 3.914175 4.677928 18 C 6.680957 4.355699 4.268597 3.669741 4.344290 19 C 10.414850 8.933278 8.936876 8.922521 9.254886 20 C 7.408299 5.334107 5.287139 4.936551 5.475460 21 C 8.397375 6.367013 6.524155 6.143340 6.765249 22 C 9.284314 7.446901 7.594020 7.342814 7.879588 23 C 9.285524 7.636697 7.628361 7.536945 7.918380 24 C 8.402914 6.804530 6.607815 6.599981 6.859425 25 C 7.418447 5.607400 5.350836 5.237073 5.548778 26 C 3.205118 2.506574 1.523982 2.531171 3.006486 27 C 3.592951 3.568789 2.536968 3.623755 3.675408 28 C 4.221246 4.698806 3.806977 4.768884 4.683794 29 C 4.521293 5.054435 4.348116 5.121328 5.137415 30 C 4.214075 4.367925 3.843130 4.414491 4.679862 31 C 3.558418 3.090523 2.553831 3.112258 3.643514 32 H 3.132476 4.460901 5.181539 6.618760 7.568346 33 H 1.081515 2.856848 3.537792 4.810477 5.840047 34 H 4.349073 2.645340 1.931024 2.509580 3.071814 35 H 4.876842 2.762384 2.165312 1.092980 2.159899 36 H 8.138757 5.719102 5.868567 4.950110 5.679108 37 H 8.632690 6.514203 6.807142 6.304164 7.042534 38 H 10.123178 8.306572 8.554105 8.274245 8.860672 39 H 8.657908 7.269058 6.957009 7.080243 7.202098 40 H 6.865173 5.126997 4.638958 4.612764 4.771617 41 H 3.906438 3.820734 2.739674 3.875071 3.819047 42 H 5.344932 6.099455 5.431051 6.173116 6.106495 43 H 4.867152 5.044436 4.688197 5.085137 5.397055 44 H 2.736019 1.091208 2.188965 2.810528 4.234355 45 H 3.312021 1.091441 2.178586 2.765484 4.189008 46 H 6.001449 4.198230 2.769883 2.164881 1.091995 47 H 6.785701 4.710393 3.502150 2.169639 1.092015 48 H 5.788088 4.239792 2.812119 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737126 6.608794 5.702116 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715928 3.024270 2.501930 3.721212 1.401048 22 C 5.973085 4.402285 3.774169 2.455047 2.421081 23 C 6.315438 5.195705 4.263962 1.438164 2.789793 24 C 5.539919 4.939362 3.765107 2.454999 2.421154 25 C 4.155712 3.758877 2.487238 3.722135 1.400449 26 C 3.861019 6.236317 5.758789 10.319565 6.777482 27 C 4.886738 7.252572 6.585412 10.596384 7.417760 28 C 6.136789 8.537787 7.935461 11.943664 8.799116 29 C 6.574814 8.974334 8.560613 12.967914 9.573779 30 C 5.854497 8.179351 7.946959 12.750286 9.092481 31 C 4.506595 6.813985 6.585665 11.490529 7.752106 32 H 6.802850 8.040654 7.145095 9.018916 7.253746 33 H 5.688105 7.593631 7.199290 11.311537 8.078156 34 H 2.489308 4.244961 3.229117 7.127213 3.829817 35 H 2.120823 4.259111 4.328721 9.803623 5.703623 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818105 2.734900 2.724664 4.588569 2.160819 38 H 6.861867 5.068423 4.649415 2.673560 3.405615 39 H 6.185302 5.879612 4.636445 2.673580 3.405812 40 H 3.776292 4.027399 2.685773 4.597580 2.150697 41 H 4.924930 7.180512 6.337256 9.863876 6.984223 42 H 7.639951 10.041078 9.638724 13.992996 10.647192 43 H 6.488301 8.720039 8.631036 13.624667 9.850632 44 H 3.342944 5.069670 4.941438 9.816849 6.063079 45 H 2.571671 3.923329 3.505827 8.053070 4.429512 46 H 2.756885 4.791196 4.174092 8.553859 5.068584 47 H 2.695079 4.494749 4.395839 9.426898 5.581208 48 H 3.437678 5.711756 5.399162 10.229281 6.520977 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400020 0.000000 24 C 2.791601 2.429137 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038221 9.086616 9.048501 7.955380 6.740427 27 C 8.739077 9.657136 9.422627 8.215977 7.123608 28 C 10.120986 11.043024 10.790851 9.565856 8.493963 29 C 10.854787 11.875900 11.752461 10.585767 9.433738 30 C 10.305440 11.423941 11.461796 10.391252 9.153581 31 C 8.942484 10.082135 10.175659 9.154073 7.887104 32 H 8.053732 8.509263 8.218784 7.431226 6.914306 33 H 9.089934 10.064575 10.129389 9.234909 8.168300 34 H 5.155038 6.041594 5.872895 4.756731 3.573822 35 H 6.798199 8.069743 8.394603 7.545758 6.169694 36 H 2.924857 4.245395 5.261183 5.279988 4.283667 37 H 1.084665 2.135834 3.386940 3.876056 3.403822 38 H 2.149370 1.084013 2.156818 3.409622 3.875939 39 H 3.875715 3.409778 2.155857 1.084140 2.150514 40 H 3.397697 3.875739 3.392124 2.145325 1.083807 41 H 8.326783 9.130177 8.761997 7.500272 6.509158 42 H 11.934087 12.945601 12.796042 11.609976 10.478174 43 H 11.013418 12.183974 12.307532 11.286117 10.016427 44 H 7.009638 8.170419 8.489831 7.732980 6.498127 45 H 5.364793 6.456132 6.741679 6.029257 4.846771 46 H 6.425388 7.411051 7.280333 6.125250 4.893855 47 H 6.780581 7.934236 8.075909 7.110721 5.798466 48 H 7.825672 8.926512 8.915912 7.805334 6.523509 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391323 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533383 5.463404 6.244968 7.015298 7.070291 33 H 3.044892 3.539247 3.907273 3.884220 3.429556 34 H 3.199745 3.616809 5.002701 5.884059 5.638978 35 H 2.742978 4.022197 4.969737 5.021724 4.065982 36 H 7.287370 8.326560 9.605331 10.008500 9.167042 37 H 8.326553 9.166203 10.530171 11.147883 10.474817 38 H 10.060539 10.676071 12.062192 12.863675 12.365104 39 H 8.192002 8.270371 9.572119 10.686456 10.632223 40 H 5.930965 6.198340 7.549162 8.540875 8.353796 41 H 2.150784 1.082290 2.146932 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166446 1.083593 44 H 2.746515 3.990522 4.917618 4.969263 4.035056 45 H 3.457250 4.471184 5.688342 6.113790 5.417558 46 H 3.347462 3.694225 4.800332 5.516633 5.290002 47 H 4.007621 4.731012 5.656737 5.990207 5.435522 48 H 2.667863 3.178203 3.938758 4.281083 3.911018 31 32 33 34 35 31 C 0.000000 32 H 6.376298 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434405 4.966568 4.925406 0.000000 35 H 2.796664 7.125221 4.720283 3.515150 0.000000 36 H 7.805769 8.861819 8.518056 5.285647 5.201924 37 H 9.093294 8.518660 9.254956 5.684052 6.805453 38 H 11.009690 9.277774 10.904839 7.065627 8.938839 39 H 9.467708 7.466650 9.520870 5.037323 8.088519 40 H 7.143608 6.520248 7.581438 2.783102 5.628329 41 H 3.371841 5.124842 4.128267 3.185744 4.516328 42 H 3.388286 7.773689 4.646233 6.937072 6.028484 43 H 2.134548 7.863553 3.942380 6.556769 4.534119 44 H 2.799717 5.165085 2.694309 3.631152 2.580012 45 H 4.099143 4.604484 3.798625 2.526103 3.094594 46 H 4.288498 7.319800 6.177247 2.624029 3.062932 47 H 4.442081 8.545870 6.759359 3.893936 2.514807 48 H 3.111723 7.776579 5.647148 3.725477 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709141 2.464189 0.000000 39 H 6.294401 4.960136 4.302290 0.000000 40 H 4.753681 4.298189 4.959726 2.479197 0.000000 41 H 8.257284 8.866587 10.172093 7.449944 5.536370 42 H 11.070711 12.230968 13.937717 11.671659 9.565984 43 H 9.655841 11.097090 13.091920 11.581343 9.260946 44 H 5.955695 7.009082 8.973008 8.261411 6.070464 45 H 4.829054 5.474587 7.277565 6.601035 4.538355 46 H 5.804394 6.861023 8.438268 6.353380 4.009224 47 H 5.388523 6.968888 8.867530 7.527481 5.132990 48 H 6.710713 8.105460 9.918221 8.070841 5.680674 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528864 0.000000 44 H 4.484841 5.966575 4.506746 0.000000 45 H 4.552390 7.169211 6.066724 1.778069 0.000000 46 H 3.522709 6.479643 6.126798 4.755427 4.377633 47 H 4.895989 6.910693 6.020172 4.915371 4.848563 48 H 3.518286 5.183633 4.622052 4.442286 4.752134 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927748778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000010 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1458 581. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2916 913. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000028 -0.000003017 -0.000001376 2 9 -0.000000656 -0.000001409 -0.000000167 3 9 0.000001352 0.000002829 0.000000687 4 8 0.000000420 0.000000565 0.000000132 5 7 -0.000001035 0.000000812 0.000000504 6 7 -0.000002113 0.000001067 0.000000849 7 7 -0.000002462 0.000001774 0.000001255 8 7 0.000000250 -0.000000805 -0.000000256 9 7 0.000001258 0.000001271 0.000000134 10 6 -0.000003117 0.000002664 0.000002282 11 6 -0.000002954 0.000001631 0.000001699 12 6 -0.000002164 -0.000000864 0.000000403 13 6 -0.000000121 0.000000678 -0.000000532 14 6 0.000000237 -0.000001486 -0.000000696 15 6 0.000002225 -0.000000596 -0.000000733 16 6 0.000000948 -0.000001527 -0.000000961 17 6 0.000000215 -0.000002651 -0.000001217 18 6 0.000000603 -0.000001609 -0.000000605 19 6 0.000001172 0.000000713 0.000000090 20 6 0.000000877 -0.000000992 -0.000000678 21 6 0.000000229 -0.000001450 -0.000000928 22 6 0.000000871 -0.000001173 -0.000000501 23 6 0.000000741 0.000000351 -0.000000479 24 6 0.000001615 0.000000543 0.000000649 25 6 0.000000546 0.000000518 -0.000000174 26 6 -0.000000407 0.000000405 0.000000440 27 6 0.000000678 0.000001595 0.000000172 28 6 0.000000119 0.000001833 0.000001255 29 6 0.000000153 0.000001154 0.000000298 30 6 -0.000000369 0.000000095 0.000000024 31 6 -0.000000608 -0.000000338 0.000000616 32 1 -0.000002827 0.000002992 0.000001923 33 1 -0.000002611 0.000000635 0.000000963 34 1 0.000000548 0.000000548 0.000000271 35 1 0.000000107 -0.000001602 -0.000000807 36 1 0.000000036 -0.000003216 -0.000001396 37 1 -0.000000310 -0.000002302 -0.000000919 38 1 0.000000104 -0.000001330 -0.000000628 39 1 0.000001713 0.000001644 0.000000185 40 1 0.000001492 0.000000626 -0.000000221 41 1 0.000000899 0.000002025 0.000000493 42 1 0.000000056 0.000001517 0.000000595 43 1 -0.000000753 -0.000000465 -0.000000010 44 1 -0.000001823 -0.000000706 -0.000000150 45 1 -0.000001353 -0.000000489 0.000000240 46 1 0.000002164 -0.000000237 -0.000000734 47 1 0.000002123 -0.000001684 -0.000001305 48 1 0.000001904 -0.000000540 -0.000000686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003216 RMS 0.000001277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000682 RMS 0.000000164 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 58 72 157 DE= 1.27D-11 DEPred=-5.03D-11 R=-2.53D-01 Trust test=-2.53D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00213 0.00318 0.00429 0.00563 0.00730 Eigenvalues --- 0.00827 0.00965 0.01151 0.01589 0.01667 Eigenvalues --- 0.01789 0.01871 0.01959 0.02047 0.02111 Eigenvalues --- 0.02145 0.02151 0.02163 0.02184 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02257 Eigenvalues --- 0.02269 0.02280 0.02305 0.02416 0.02486 Eigenvalues --- 0.02506 0.03088 0.03593 0.04511 0.04757 Eigenvalues --- 0.05064 0.05343 0.05497 0.05546 0.05634 Eigenvalues --- 0.05673 0.06065 0.06832 0.07120 0.08047 Eigenvalues --- 0.08403 0.08600 0.08950 0.09437 0.12780 Eigenvalues --- 0.14715 0.15420 0.15774 0.15892 0.15950 Eigenvalues --- 0.15972 0.15978 0.15995 0.16004 0.16009 Eigenvalues --- 0.16022 0.16065 0.16445 0.17716 0.18236 Eigenvalues --- 0.19192 0.20094 0.21678 0.21973 0.22158 Eigenvalues --- 0.22576 0.22872 0.23033 0.23615 0.23856 Eigenvalues --- 0.24382 0.24497 0.24697 0.24960 0.25011 Eigenvalues --- 0.25101 0.25329 0.25946 0.26532 0.28360 Eigenvalues --- 0.29294 0.30131 0.30646 0.30902 0.32646 Eigenvalues --- 0.33429 0.34125 0.34471 0.34559 0.34645 Eigenvalues --- 0.34717 0.34873 0.35099 0.35317 0.35440 Eigenvalues --- 0.35489 0.35507 0.35551 0.35593 0.35763 Eigenvalues --- 0.35995 0.36033 0.36165 0.37141 0.38300 Eigenvalues --- 0.38374 0.39680 0.40760 0.42492 0.42946 Eigenvalues --- 0.43056 0.43636 0.45600 0.45778 0.45886 Eigenvalues --- 0.46709 0.47167 0.47425 0.47623 0.48040 Eigenvalues --- 0.48162 0.49783 0.50720 0.52056 0.53430 Eigenvalues --- 0.54119 0.54946 0.56054 0.57692 0.60423 Eigenvalues --- 0.66169 0.68784 1.30216 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.73631925D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12528311D-03 Quartic linear search produced a step of -0.57024. Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21345 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91821 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 -0.00000 0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92874 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 0.00000 1.89983 A37 1.89909 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 -0.00000 0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 -0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 -0.00000 0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A55 2.10274 0.00000 -0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 -0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 -0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 -0.00000 0.00000 -0.00000 2.08370 A65 2.09473 0.00000 -0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 -0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 -0.00000 0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23713 0.00000 -0.00001 -0.00000 -0.00001 1.23711 D6 -0.88267 -0.00000 -0.00001 -0.00000 -0.00001 -0.88268 D7 -2.98086 -0.00000 -0.00001 -0.00000 -0.00001 -2.98087 D8 0.00621 0.00000 -0.00000 0.00000 -0.00000 0.00621 D9 3.08471 0.00000 0.00001 0.00000 0.00001 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 -0.00000 -0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07921 0.00000 -0.00001 -0.00000 -0.00001 -3.07922 D13 0.07111 -0.00000 -0.00001 -0.00000 -0.00002 0.07110 D14 -1.57194 -0.00000 -0.00001 -0.00000 -0.00001 -1.57195 D15 2.57306 -0.00000 -0.00001 0.00000 -0.00001 2.57305 D16 0.52042 -0.00000 -0.00001 0.00000 -0.00001 0.52042 D17 1.49293 -0.00000 0.00000 0.00000 0.00000 1.49294 D18 -0.64526 0.00000 0.00000 0.00000 0.00001 -0.64525 D19 -2.69789 0.00000 0.00000 0.00000 0.00001 -2.69789 D20 -0.00318 -0.00000 -0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 -0.00000 0.00000 -3.13577 D24 0.00505 -0.00000 -0.00000 -0.00000 -0.00000 0.00505 D25 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12766 0.00000 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0.00000 -3.13253 D82 0.00120 0.00000 0.00000 0.00000 0.00000 0.00121 D83 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00792 D84 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D85 0.00694 0.00000 -0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D87 -3.11653 -0.00000 -0.00000 -0.00000 -0.00000 -3.11653 D88 0.01585 -0.00000 -0.00000 -0.00000 -0.00000 0.01585 D89 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00628 -0.00000 -0.00000 0.00000 0.00000 0.00628 D92 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D94 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D95 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 -0.00000 -0.00000 -0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11093 -0.00000 0.00000 -0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 -0.00000 0.00000 -0.00000 -0.01955 D106 3.10939 0.00000 -0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.509649D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947544 6.664976 2 9 0 -2.011436 10.803159 2.889711 3 9 0 2.350528 9.529338 -0.057315 4 8 0 1.107025 8.410687 4.442315 5 7 0 1.134132 11.170777 5.057474 6 7 0 2.182760 10.901525 5.860786 7 7 0 2.701582 12.555794 4.412615 8 7 0 -0.483077 7.355945 6.490679 9 7 0 3.712698 4.224889 12.039294 10 6 0 3.095455 11.756200 5.439155 11 6 0 1.462053 12.153118 4.199055 12 6 0 -0.086758 10.392971 5.137946 13 6 0 -0.044986 9.172824 4.182740 14 6 0 -1.330249 8.307984 4.366146 15 6 0 -1.303594 7.079402 3.446992 16 6 0 -1.463265 7.860868 5.798777 17 6 0 -2.194695 7.255987 8.035860 18 6 0 -0.876003 7.013151 7.769685 19 6 0 2.938080 4.698196 11.320444 20 6 0 0.107469 6.424419 8.696816 21 6 0 -0.142987 6.371984 10.074299 22 6 0 0.779608 5.803766 10.938390 23 6 0 1.975762 5.285693 10.427636 24 6 0 2.242390 5.340170 9.055294 25 6 0 1.310159 5.907477 8.199258 26 6 0 0.061127 9.664453 2.744143 27 6 0 1.175345 9.353118 1.965873 28 6 0 1.265918 9.842407 0.671863 29 6 0 0.286743 10.640930 0.103436 30 6 0 -0.829753 10.957567 0.870871 31 6 0 -0.920159 10.467489 2.162850 32 1 0 4.075912 11.809005 5.890720 33 1 0 0.774315 12.537267 3.458028 34 1 0 0.973662 7.975164 5.303821 35 1 0 -2.195494 8.928284 4.118790 36 1 0 -2.751206 7.051501 8.938423 37 1 0 -1.057073 6.792544 10.479360 38 1 0 0.584407 5.766306 12.004025 39 1 0 3.171368 4.937398 8.667825 40 1 0 1.505789 5.947161 7.133992 41 1 0 1.965638 8.736294 2.373691 42 1 0 0.400122 11.002532 -0.911409 43 1 0 -1.629011 11.578382 0.483641 44 1 0 -0.935050 11.038169 4.903735 45 1 0 -0.171279 10.052957 6.171624 46 1 0 -0.415679 6.478947 3.655588 47 1 0 -2.191473 6.465238 3.611223 48 1 0 -1.283130 7.386034 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226027 4.800454 0.000000 5 N 5.455287 3.837830 5.507722 2.827941 0.000000 6 N 5.987657 5.140841 6.077414 3.061623 1.348120 7 N 7.641800 5.253904 5.409524 4.441330 2.188839 8 N 2.555507 5.214032 7.458497 2.799410 4.384334 9 N 9.343822 12.639391 13.278578 9.056739 10.180382 10 C 7.260436 5.786907 5.977041 4.017462 2.082112 11 C 6.584004 3.949923 5.078414 3.767095 1.345142 12 C 4.072464 2.987842 5.803185 2.416293 1.449838 13 C 4.022174 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840142 15 C 3.723288 3.831184 5.624497 2.928152 5.027476 16 C 1.734116 4.173754 7.184888 2.957816 4.272177 17 C 1.716956 6.252908 9.556498 5.014803 5.939483 18 C 2.539531 6.282317 8.831966 4.117875 5.355612 19 C 8.188708 11.525864 12.374917 8.027703 9.185496 20 C 3.984514 7.575328 9.555451 4.800536 6.068506 21 C 4.696659 8.645502 10.901197 6.118666 7.058894 22 C 6.071681 9.877504 11.715511 7.007298 7.969672 23 C 6.755360 10.156795 11.317383 6.807669 8.011317 24 C 6.293535 9.271122 10.029979 5.656563 7.155891 25 C 4.977567 7.949339 9.075861 4.519065 6.132220 26 C 5.240833 2.369252 3.620467 2.355763 2.961731 27 C 6.417436 3.621003 2.346359 2.650586 3.586583 28 C 7.575754 4.072216 1.343909 4.036258 4.584268 29 C 7.801876 3.615422 2.349614 4.946991 5.053840 30 C 6.868976 2.344340 3.607707 4.795093 4.629248 31 C 5.549112 1.353472 4.062838 3.679113 3.618504 32 H 8.065809 6.861019 6.599466 4.739275 3.123412 33 H 6.731860 3.330244 4.887711 4.255371 2.134242 34 H 4.165475 4.768259 5.749173 0.974504 3.209109 35 H 2.834440 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156054 10.634409 6.078512 6.864841 37 H 4.417724 8.637049 11.407160 6.614198 7.305283 38 H 6.771091 10.732149 12.757567 8.027785 8.818451 39 H 7.120634 9.729091 9.893824 5.846382 7.485986 40 H 4.918537 7.346123 8.078396 3.670572 5.633492 41 H 6.582490 4.511687 2.585895 2.263281 3.717633 42 H 8.834335 4.505982 2.589182 5.989970 6.016198 43 H 7.291882 2.556638 4.508652 5.761188 5.359202 44 H 4.094716 2.295676 6.138698 3.359560 2.079119 45 H 3.531306 3.836656 6.740427 2.705849 2.048157 46 H 4.207407 4.672453 5.544586 2.582477 5.136192 47 H 3.481087 4.401198 6.593682 3.918619 5.940824 48 H 4.619254 3.528193 4.881579 3.307360 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480467 6.441959 0.000000 9 N 9.224540 11.339867 7.628576 0.000000 10 C 1.319566 1.359512 5.768348 10.033118 0.000000 11 C 2.201648 1.320678 5.661090 11.375041 2.088874 12 C 2.435536 3.602603 3.348206 10.005484 3.474997 13 C 3.281325 4.363596 2.969774 10.016371 4.256146 14 C 4.615369 5.856766 2.477442 10.048890 5.712127 15 C 5.708738 6.853083 3.164452 10.350801 6.722558 16 C 4.747940 6.427264 1.301709 8.885662 6.007068 17 C 6.097786 8.073995 2.308075 7.753214 7.414882 18 C 5.302770 7.402022 1.381215 6.860040 6.610625 19 C 8.298172 10.464984 6.488033 1.157928 9.188566 20 C 5.691605 7.916916 2.466481 5.385886 6.925915 21 C 6.609049 8.853573 3.731778 4.830894 7.807807 22 C 7.330623 9.584864 4.877065 3.508256 8.428297 23 C 7.241307 9.463703 5.082466 2.596092 8.246582 24 C 6.413821 8.592471 4.250737 3.508548 7.414150 25 C 5.583045 7.776558 2.869320 4.832098 6.709174 26 C 3.968014 4.256249 4.434174 11.372012 4.565703 27 C 4.310777 4.309650 5.216601 11.584934 4.639538 28 C 5.374686 4.839094 6.565066 12.913626 5.453154 29 C 6.067114 5.297846 7.223616 13.977391 6.132095 30 C 5.829033 5.250581 6.683869 13.809289 6.075713 31 C 4.846775 4.747576 5.348163 12.568913 5.340422 32 H 2.099629 2.152039 6.401099 9.770143 1.080738 33 H 3.229956 2.150799 6.133849 12.303164 3.150019 34 H 3.214920 4.976156 1.978422 8.181288 4.337805 35 H 5.108555 6.101354 3.321217 10.943630 6.142850 36 H 6.974134 8.972908 3.350902 7.706309 8.280248 37 H 6.979360 9.173219 4.068964 5.637106 8.202745 38 H 8.164839 10.402360 5.836391 3.487609 9.234810 39 H 6.665405 8.738849 4.893292 3.488196 7.544941 40 H 5.159948 7.246368 2.520737 5.647889 6.256552 41 H 4.110377 4.391743 4.985093 10.808740 4.448976 42 H 7.003616 6.004546 8.298708 14.987672 6.939921 43 H 6.625815 5.928424 7.431464 14.701729 6.849038 44 H 3.264254 3.971080 4.035027 10.905895 4.128827 45 H 2.521544 4.196622 2.733658 9.136805 3.756208 46 H 5.583366 6.871571 2.968402 9.613054 6.584723 47 H 6.623827 7.853604 3.464570 10.531419 7.699819 48 H 6.029617 6.830793 4.169449 11.308841 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547374 1.559963 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956858 2.518793 1.506664 2.483360 17 C 7.216285 4.762559 4.810618 3.914175 4.677921 18 C 6.680955 4.355702 4.268600 3.669742 4.344295 19 C 10.414831 8.933275 8.936879 8.922526 9.254901 20 C 7.408289 5.334106 5.287141 4.936553 5.475469 21 C 8.397390 6.367031 6.524169 6.143346 6.765252 22 C 9.284322 7.446915 7.594031 7.342819 7.879595 23 C 9.285507 7.636694 7.628364 7.536950 7.918393 24 C 8.402871 6.804509 6.607806 6.599983 6.859445 25 C 7.418405 5.607376 5.350825 5.237074 5.548797 26 C 3.205123 2.506571 1.523982 2.531171 3.006485 27 C 3.592951 3.568787 2.536968 3.623756 3.675409 28 C 4.221248 4.698803 3.806976 4.768885 4.683795 29 C 4.521300 5.054431 4.348115 5.121328 5.137414 30 C 4.214086 4.367921 3.843129 4.414491 4.679860 31 C 3.558428 3.090519 2.553829 3.112257 3.643512 32 H 3.132476 4.460901 5.181548 6.618764 7.568358 33 H 1.081515 2.856847 3.537787 4.810478 5.840045 34 H 4.349061 2.645335 1.931024 2.509584 3.071824 35 H 4.876847 2.762382 2.165312 1.092980 2.159899 36 H 8.138774 5.719119 5.868573 4.950109 5.679099 37 H 8.632727 6.514238 6.807164 6.304171 7.042532 38 H 10.123201 8.306596 8.554122 8.274251 8.860676 39 H 8.657845 7.269024 6.956993 7.080244 7.202122 40 H 6.865105 5.126952 4.638933 4.612762 4.771643 41 H 3.906435 3.820734 2.739676 3.875074 3.819050 42 H 5.344940 6.099452 5.431050 6.173116 6.106493 43 H 4.867165 5.044432 4.688196 5.085136 5.397052 44 H 2.736017 1.091208 2.188964 2.810532 4.234355 45 H 3.312020 1.091441 2.178587 2.765482 4.189008 46 H 6.001454 4.198233 2.769887 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239787 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236321 5.758792 10.319569 6.777484 27 C 4.886739 7.252576 6.585416 10.596392 7.417764 28 C 6.136789 8.537790 7.935464 11.943673 8.799120 29 C 6.574814 8.974337 8.560615 12.967920 9.573781 30 C 5.854497 8.179353 7.946960 12.750289 9.092482 31 C 4.506595 6.813988 6.585666 11.490530 7.752106 32 H 6.802846 8.040653 7.145081 9.018879 7.253721 33 H 5.688108 7.593648 7.199291 11.311521 8.078149 34 H 2.489309 4.244966 3.229120 7.127217 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734896 2.724664 4.588569 2.160818 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776290 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180517 6.337262 9.863887 6.984230 42 H 7.639951 10.041080 9.638727 13.993003 10.647195 43 H 6.488301 8.720041 8.631037 13.624669 9.850632 44 H 3.342955 5.069696 4.941449 9.816850 6.063085 45 H 2.571671 3.923344 3.505831 8.053069 4.429513 46 H 2.756883 4.791186 4.174095 8.553876 5.068594 47 H 2.695081 4.494742 4.395848 9.426921 5.581224 48 H 3.437678 5.711750 5.399166 10.229295 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038233 9.086628 9.048504 7.955373 6.740418 27 C 8.739091 9.657151 9.422634 8.215974 7.123602 28 C 10.121000 11.043038 10.790858 9.565853 8.493957 29 C 10.854800 11.875913 11.752466 10.585763 9.433732 30 C 10.305450 11.423950 11.461798 10.391245 9.153572 31 C 8.942493 10.082144 10.175660 9.154065 7.887094 32 H 8.053735 8.509259 8.218749 7.431161 6.914244 33 H 9.089951 10.064585 10.129375 9.234871 8.168262 34 H 5.155051 6.041606 5.872899 4.756723 3.573810 35 H 6.798201 8.069745 8.394604 7.545757 6.169692 36 H 2.924853 4.245393 5.261184 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326801 9.130194 8.762007 7.500271 6.509154 42 H 11.934099 12.945614 12.796048 11.609973 10.478169 43 H 11.013427 12.183982 12.307533 11.286110 10.016419 44 H 7.009663 8.170440 8.489834 7.732966 6.498110 45 H 5.364815 6.456150 6.741678 6.029238 4.846748 46 H 6.425391 7.411058 7.280349 6.125273 4.893877 47 H 6.780585 7.934245 8.075931 7.110755 5.798499 48 H 7.825676 8.926518 8.915924 7.805351 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533403 5.463432 6.245001 7.015330 7.070316 33 H 3.044886 3.539231 3.907257 3.884212 3.429557 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287375 8.326565 9.605334 10.008503 9.167045 37 H 8.326573 9.166225 10.530192 11.147902 10.474834 38 H 10.060556 10.676091 12.062212 12.863693 12.365118 39 H 8.191987 8.270359 9.572108 10.686445 10.632210 40 H 5.930943 6.198322 7.549145 8.540859 8.353778 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917606 4.969250 4.035043 45 H 3.457249 4.471186 5.688342 6.113788 5.417553 46 H 3.347465 3.694232 4.800338 5.516637 5.290004 47 H 4.007619 4.731013 5.656735 5.990203 5.435515 48 H 2.667858 3.178200 3.938755 4.281079 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376316 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966562 4.925391 0.000000 35 H 2.796664 7.125224 4.720289 3.515151 0.000000 36 H 7.805773 8.861821 8.518078 5.285653 5.201922 37 H 9.093311 8.518687 9.254995 5.684073 6.805457 38 H 11.009704 9.277786 10.904864 7.065643 8.938842 39 H 9.467693 7.466558 9.520812 5.037307 8.088517 40 H 7.143588 6.520159 7.581377 2.783071 5.628325 41 H 3.371842 5.124870 4.128248 3.185748 4.516331 42 H 3.388286 7.773725 4.646226 6.937074 6.028485 43 H 2.134549 7.863577 3.942387 6.556769 4.534119 44 H 2.799705 5.165081 2.694308 3.631150 2.580014 45 H 4.099137 4.604480 3.798624 2.526102 3.094586 46 H 4.288500 7.319817 6.177245 2.624044 3.062932 47 H 4.442075 8.545880 6.759357 3.893950 2.514804 48 H 3.111719 7.776591 5.647141 3.725482 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866612 10.172117 7.449934 5.536352 42 H 11.070714 12.230987 13.937736 11.671649 9.565969 43 H 9.655843 11.097106 13.091933 11.581329 9.260929 44 H 5.955724 7.009124 8.973038 8.261383 6.070429 45 H 4.829072 5.474625 7.277592 6.601004 4.538312 46 H 5.804382 6.861020 8.438272 6.353409 4.009256 47 H 5.388512 6.968881 8.867533 7.527522 5.133036 48 H 6.710706 8.105460 9.918225 8.070861 5.680695 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484834 5.966562 4.506734 0.000000 45 H 4.552395 7.169208 6.066717 1.778070 0.000000 46 H 3.522719 6.479647 6.126799 4.755431 4.377638 47 H 4.895993 6.910687 6.020164 4.915372 4.848563 48 H 3.518284 5.183629 4.622048 4.442281 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924529195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000011 0.000007 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000005 -0.000008 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000006 -0.000002923 -0.000001242 2 9 -0.000000903 -0.000001330 -0.000000273 3 9 0.000001110 0.000002864 0.000000840 4 8 0.000000421 0.000000830 0.000000210 5 7 -0.000001796 0.000000783 0.000000931 6 7 -0.000002121 0.000001351 0.000000949 7 7 -0.000002742 0.000002184 0.000001616 8 7 0.000000497 -0.000000903 -0.000000428 9 7 0.000001286 0.000001284 0.000000137 10 6 -0.000002711 0.000002227 0.000001806 11 6 -0.000002712 0.000001184 0.000001324 12 6 -0.000001518 -0.000000318 0.000000294 13 6 -0.000000091 0.000000129 -0.000000127 14 6 0.000000474 -0.000001166 -0.000000660 15 6 0.000001930 -0.000000831 -0.000000857 16 6 0.000000588 -0.000001547 -0.000000770 17 6 0.000000188 -0.000002676 -0.000001153 18 6 0.000000532 -0.000001519 -0.000000778 19 6 0.000001219 0.000000690 0.000000096 20 6 0.000000646 -0.000000954 -0.000000564 21 6 0.000000209 -0.000001417 -0.000000758 22 6 0.000000447 -0.000000902 -0.000000446 23 6 0.000000877 0.000000269 -0.000000264 24 6 0.000001427 0.000000687 -0.000000015 25 6 0.000001028 0.000000222 -0.000000248 26 6 -0.000000045 0.000000397 0.000000185 27 6 0.000000454 0.000001507 0.000000452 28 6 0.000000443 0.000001832 0.000000770 29 6 0.000000123 0.000001178 0.000000415 30 6 -0.000000455 0.000000126 0.000000156 31 6 -0.000000487 -0.000000330 0.000000207 32 1 -0.000002791 0.000002941 0.000001968 33 1 -0.000002598 0.000000808 0.000001049 34 1 0.000000496 0.000000524 0.000000130 35 1 0.000000114 -0.000001720 -0.000000770 36 1 0.000000022 -0.000003277 -0.000001378 37 1 -0.000000272 -0.000002267 -0.000000862 38 1 0.000000070 -0.000001274 -0.000000547 39 1 0.000001820 0.000001567 0.000000144 40 1 0.000001520 0.000000557 -0.000000191 41 1 0.000000862 0.000002020 0.000000559 42 1 0.000000113 0.000001517 0.000000577 43 1 -0.000000803 -0.000000444 0.000000023 44 1 -0.000001846 -0.000000892 0.000000112 45 1 -0.000001452 -0.000000553 0.000000180 46 1 0.000002238 -0.000000194 -0.000000727 47 1 0.000002261 -0.000001646 -0.000001302 48 1 0.000001922 -0.000000601 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000048 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 72 158 DE= 4.09D-12 DEPred=-4.51D-11 R=-9.08D-02 Trust test=-9.08D-02 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00212 0.00321 0.00414 0.00560 0.00707 Eigenvalues --- 0.00747 0.00966 0.01149 0.01578 0.01667 Eigenvalues --- 0.01793 0.01873 0.01960 0.02053 0.02111 Eigenvalues --- 0.02144 0.02151 0.02162 0.02183 0.02202 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02258 Eigenvalues --- 0.02269 0.02281 0.02306 0.02420 0.02486 Eigenvalues --- 0.02507 0.03037 0.03601 0.04508 0.04742 Eigenvalues --- 0.05065 0.05328 0.05490 0.05540 0.05632 Eigenvalues --- 0.05671 0.06055 0.06833 0.07120 0.08044 Eigenvalues --- 0.08404 0.08636 0.08952 0.09431 0.12755 Eigenvalues --- 0.14741 0.15430 0.15779 0.15893 0.15950 Eigenvalues --- 0.15973 0.15980 0.15995 0.16003 0.16009 Eigenvalues --- 0.16023 0.16067 0.16446 0.17715 0.18237 Eigenvalues --- 0.19225 0.20104 0.21655 0.21973 0.22172 Eigenvalues --- 0.22582 0.22869 0.23028 0.23621 0.23851 Eigenvalues --- 0.24383 0.24505 0.24699 0.24960 0.25009 Eigenvalues --- 0.25100 0.25329 0.25945 0.26522 0.28408 Eigenvalues --- 0.29297 0.30094 0.30647 0.30904 0.32642 Eigenvalues --- 0.33438 0.34124 0.34473 0.34559 0.34644 Eigenvalues --- 0.34719 0.34881 0.35114 0.35316 0.35439 Eigenvalues --- 0.35489 0.35506 0.35551 0.35593 0.35765 Eigenvalues --- 0.35995 0.36033 0.36166 0.37215 0.38236 Eigenvalues --- 0.38380 0.39681 0.40803 0.42495 0.42940 Eigenvalues --- 0.43159 0.43636 0.45608 0.45775 0.45881 Eigenvalues --- 0.46718 0.47167 0.47412 0.47624 0.48039 Eigenvalues --- 0.48169 0.49791 0.50707 0.52084 0.53443 Eigenvalues --- 0.54118 0.54958 0.56053 0.58366 0.60446 Eigenvalues --- 0.66265 0.68904 1.30222 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-3.15651572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12009551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.042781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947532 6.664970 2 9 0 -2.011433 10.803163 2.889718 3 9 0 2.350526 9.529343 -0.057316 4 8 0 1.107024 8.410679 4.442312 5 7 0 1.134134 11.170770 5.057476 6 7 0 2.182769 10.901510 5.860777 7 7 0 2.701579 12.555793 4.412617 8 7 0 -0.483079 7.355939 6.490676 9 7 0 3.712704 4.224915 12.039302 10 6 0 3.095461 11.756188 5.439146 11 6 0 1.462048 12.153117 4.199063 12 6 0 -0.086755 10.392963 5.137950 13 6 0 -0.044986 9.172819 4.182740 14 6 0 -1.330250 8.307981 4.366143 15 6 0 -1.303596 7.079401 3.446986 16 6 0 -1.463267 7.860861 5.798773 17 6 0 -2.194699 7.255974 8.035853 18 6 0 -0.876007 7.013143 7.769680 19 6 0 2.938083 4.698216 11.320451 20 6 0 0.107466 6.424416 8.696814 21 6 0 -0.142987 6.371993 10.074298 22 6 0 0.779610 5.803783 10.938392 23 6 0 1.975763 5.285704 10.427639 24 6 0 2.242387 5.340169 9.055296 25 6 0 1.310154 5.907468 8.199258 26 6 0 0.061127 9.664453 2.744145 27 6 0 1.175343 9.353118 1.965873 28 6 0 1.265917 9.842412 0.671864 29 6 0 0.286744 10.640941 0.103441 30 6 0 -0.829750 10.957578 0.870879 31 6 0 -0.920157 10.467494 2.162855 32 1 0 4.075921 11.808989 5.890703 33 1 0 0.774305 12.537274 3.458045 34 1 0 0.973662 7.975156 5.303817 35 1 0 -2.195494 8.928283 4.118788 36 1 0 -2.751211 7.051486 8.938415 37 1 0 -1.057071 6.792558 10.479358 38 1 0 0.584412 5.766332 12.004028 39 1 0 3.171365 4.937393 8.667829 40 1 0 1.505783 5.947143 7.133991 41 1 0 1.965635 8.736290 2.373688 42 1 0 0.400123 11.002547 -0.911402 43 1 0 -1.629007 11.578396 0.483651 44 1 0 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6.252907 9.556499 5.014804 5.939486 18 C 2.539531 6.282315 8.831967 4.117876 5.355612 19 C 8.188708 11.525856 12.374918 8.027699 9.185480 20 C 3.984513 7.575324 9.555453 4.800536 6.068501 21 C 4.696658 8.645493 10.901195 6.118663 7.058881 22 C 6.071681 9.877494 11.715510 7.007294 7.969655 23 C 6.755359 10.156788 11.317385 6.807666 8.011304 24 C 6.293535 9.271119 10.029984 5.656564 7.155886 25 C 4.977567 7.949339 9.075867 4.519067 6.132220 26 C 5.240833 2.369253 3.620467 2.355764 2.961728 27 C 6.417436 3.621003 2.346359 2.650586 3.586581 28 C 7.575754 4.072216 1.343909 4.036258 4.584266 29 C 7.801876 3.615422 2.349614 4.946991 5.053835 30 C 6.868976 2.344340 3.607707 4.795093 4.629243 31 C 5.549113 1.353472 4.062838 3.679113 3.618500 32 H 8.065820 6.861012 6.599448 4.739272 3.123412 33 H 6.731859 3.330236 4.887727 4.255381 2.134242 34 H 4.165477 4.768259 5.749174 0.974504 3.209109 35 H 2.834441 2.249371 6.202211 3.358453 4.122658 36 H 2.452821 7.156053 10.634410 6.078514 6.864845 37 H 4.417723 8.637036 11.407155 6.614193 7.305266 38 H 6.771090 10.732135 12.757563 8.027779 8.818431 39 H 7.120634 9.729091 9.893833 5.846385 7.485983 40 H 4.918537 7.346128 8.078406 3.670580 5.633499 41 H 6.582490 4.511687 2.585895 2.263281 3.717634 42 H 8.834335 4.505982 2.589182 5.989970 6.016193 43 H 7.291882 2.556637 4.508652 5.761188 5.359196 44 H 4.094715 2.295677 6.138701 3.359560 2.079118 45 H 3.531314 3.836659 6.740427 2.705847 2.048158 46 H 4.207408 4.672454 5.544583 2.582474 5.136190 47 H 3.481084 4.401203 6.593681 3.918617 5.940824 48 H 4.619252 3.528196 4.881579 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480467 6.441961 0.000000 9 N 9.224521 11.339851 7.628575 0.000000 10 C 1.319566 1.359512 5.768350 10.033101 0.000000 11 C 2.201648 1.320678 5.661089 11.375025 2.088874 12 C 2.435536 3.602603 3.348201 10.005466 3.474997 13 C 3.281321 4.363596 2.969772 10.016364 4.256144 14 C 4.615368 5.856766 2.477442 10.048889 5.712126 15 C 5.708734 6.853083 3.164454 10.350810 6.722555 16 C 4.747943 6.427267 1.301709 8.885662 6.007071 17 C 6.097796 8.073999 2.308075 7.753214 7.414891 18 C 5.302774 7.402024 1.381215 6.860040 6.610630 19 C 8.298156 10.464971 6.488033 1.157928 9.188552 20 C 5.691604 7.916916 2.466481 5.385886 6.925916 21 C 6.609041 8.853563 3.731777 4.830894 7.807800 22 C 7.330610 9.584850 4.877064 3.508256 8.428286 23 C 7.241295 9.463693 5.082466 2.596092 8.246572 24 C 6.413815 8.592471 4.250738 3.508548 7.414148 25 C 5.583045 7.776563 2.869322 4.832098 6.709177 26 C 3.968006 4.256246 4.434173 11.372007 4.565695 27 C 4.310766 4.309649 5.216601 11.584931 4.639529 28 C 5.374674 4.839090 6.565067 12.913624 5.453141 29 C 6.067101 5.297837 7.223616 13.977387 6.132081 30 C 5.829022 5.250570 6.683868 13.809283 6.075700 31 C 4.846767 4.747567 5.348162 12.568906 5.340413 32 H 2.099629 2.152039 6.401102 9.770126 1.080738 33 H 3.229956 2.150799 6.133848 12.303149 3.150019 34 H 3.214917 4.976160 1.978423 8.181284 4.337805 35 H 5.108555 6.101352 3.321217 10.943629 6.142850 36 H 6.974145 8.972913 3.350902 7.706309 8.280259 37 H 6.979350 9.173204 4.068962 5.637106 8.202736 38 H 8.164822 10.402341 5.836389 3.487609 9.234794 39 H 6.665399 8.738853 4.893293 3.488195 7.544940 40 H 5.159955 7.246383 2.520740 5.647889 6.256563 41 H 4.110367 4.391747 4.985094 10.808740 4.448969 42 H 7.003603 6.004536 8.298708 14.987669 6.939906 43 H 6.625805 5.928411 7.431463 14.701722 6.849025 44 H 3.264256 3.971079 4.035020 10.905874 4.128828 45 H 2.521546 4.196622 2.733653 9.136783 3.756209 46 H 5.583360 6.871570 2.968406 9.613066 6.584718 47 H 6.623824 7.853604 3.464571 10.531429 7.699817 48 H 6.029613 6.830793 4.169452 11.308850 6.893036 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754989 2.547374 1.559963 0.000000 15 C 5.827264 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956858 2.518793 1.506664 2.483360 17 C 7.216286 4.762559 4.810618 3.914175 4.677922 18 C 6.680954 4.355698 4.268599 3.669742 4.344297 19 C 10.414817 8.933258 8.936873 8.922526 9.254909 20 C 7.408285 5.334098 5.287138 4.936553 5.475473 21 C 8.397376 6.367016 6.524162 6.143344 6.765257 22 C 9.284306 7.446898 7.594024 7.342818 7.879602 23 C 9.285496 7.636680 7.628359 7.536950 7.918401 24 C 8.402869 6.804501 6.607805 6.599985 6.859452 25 C 7.418407 5.607372 5.350826 5.237076 5.548803 26 C 3.205123 2.506572 1.523982 2.531171 3.006485 27 C 3.592956 3.568788 2.536968 3.623756 3.675408 28 C 4.221251 4.698803 3.806976 4.768884 4.683794 29 C 4.521298 5.054431 4.348115 5.121328 5.137415 30 C 4.214079 4.367921 3.843129 4.414491 4.679862 31 C 3.558423 3.090518 2.553829 3.112258 3.643513 32 H 3.132476 4.460902 5.181545 6.618763 7.568353 33 H 1.081515 2.856847 3.537792 4.810479 5.840049 34 H 4.349065 2.645333 1.931024 2.509585 3.071824 35 H 4.876846 2.762383 2.165312 1.092980 2.159899 36 H 8.138776 5.719120 5.868574 4.950109 5.679099 37 H 8.632709 6.514220 6.807155 6.304167 7.042536 38 H 10.123179 8.306575 8.554113 8.274249 8.860683 39 H 8.657847 7.269019 6.956994 7.080247 7.202130 40 H 6.865117 5.126955 4.638939 4.612767 4.771649 41 H 3.906443 3.820735 2.739676 3.875072 3.819048 42 H 5.344937 6.099452 5.431051 6.173116 6.106495 43 H 4.867156 5.044432 4.688196 5.085137 5.397055 44 H 2.736015 1.091208 2.188964 2.810531 4.234355 45 H 3.312019 1.091441 2.178587 2.765484 4.189009 46 H 6.001455 4.198231 2.769885 2.164881 1.091995 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788090 4.239788 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715929 3.024269 2.501930 3.721212 1.401048 22 C 5.973086 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939363 3.765107 2.454999 2.421154 25 C 4.155712 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758791 10.319565 6.777482 27 C 4.886739 7.252576 6.585416 10.596391 7.417764 28 C 6.136789 8.537790 7.935464 11.943671 8.799121 29 C 6.574814 8.974337 8.560615 12.967917 9.573781 30 C 5.854497 8.179353 7.946959 12.750283 9.092480 31 C 4.506595 6.813987 6.585664 11.490524 7.752104 32 H 6.802851 8.040665 7.145088 9.018865 7.253725 33 H 5.688108 7.593645 7.199288 11.311507 8.078144 34 H 2.489311 4.244969 3.229121 7.127213 3.829820 35 H 2.120823 4.259110 4.328720 9.803623 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818106 2.734898 2.724664 4.588569 2.160819 38 H 6.861868 5.068422 4.649415 2.673559 3.405615 39 H 6.185302 5.879613 4.636445 2.673580 3.405811 40 H 3.776293 4.027401 2.685773 4.597581 2.150696 41 H 4.924932 7.180518 6.337263 9.863887 6.984231 42 H 7.639952 10.041081 9.638726 13.993001 10.647195 43 H 6.488301 8.720040 8.631035 13.624662 9.850630 44 H 3.342952 5.069691 4.941441 9.816831 6.063073 45 H 2.571673 3.923346 3.505827 8.053049 4.429502 46 H 2.756884 4.791189 4.174099 8.553888 5.068601 47 H 2.695080 4.494741 4.395848 9.426930 5.581228 48 H 3.437678 5.711750 5.399168 10.229304 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038227 9.086621 9.048500 7.955374 6.740420 27 C 8.739088 9.657147 9.422633 8.215977 7.123606 28 C 10.120997 11.043034 10.790858 9.565857 8.493962 29 C 10.854794 11.875907 11.752464 10.585766 9.433736 30 C 10.305443 11.423942 11.461794 10.391246 9.153575 31 C 8.942485 10.082135 10.175655 9.154064 7.887096 32 H 8.053731 8.509250 8.218741 7.431160 6.914249 33 H 9.089935 10.064568 10.129364 9.234869 8.168265 34 H 5.155048 6.041602 5.872896 4.756723 3.573812 35 H 6.798198 8.069742 8.394603 7.545758 6.169694 36 H 2.924854 4.245394 5.261184 5.279990 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326799 9.130192 8.762008 7.500275 6.509159 42 H 11.934094 12.945609 12.796046 11.609976 10.478173 43 H 11.013419 12.183973 12.307528 11.286110 10.016421 44 H 7.009643 8.170418 8.489816 7.732955 6.498103 45 H 5.364797 6.456129 6.741660 6.029225 4.846740 46 H 6.425400 7.411069 7.280360 6.125283 4.893886 47 H 6.780591 7.934253 8.075938 7.110760 5.798503 48 H 7.825681 8.926525 8.915932 7.805359 6.523531 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533393 5.463419 6.244984 7.015312 7.070300 33 H 3.044893 3.539245 3.907271 3.884219 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021725 4.065982 36 H 7.287375 8.326565 9.605335 10.008503 9.167045 37 H 8.326564 9.166218 10.530185 11.147893 10.474823 38 H 10.060547 10.676085 12.062206 12.863684 12.365108 39 H 8.191991 8.270365 9.572115 10.686451 10.632214 40 H 5.930951 6.198331 7.549155 8.540868 8.353786 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990516 4.917609 4.969253 4.035045 45 H 3.457249 4.471185 5.688341 6.113788 5.417554 46 H 3.347463 3.694228 4.800335 5.516636 5.290004 47 H 4.007619 4.731012 5.656736 5.990205 5.435519 48 H 2.667860 3.178201 3.938756 4.281081 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376305 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966561 4.925397 0.000000 35 H 2.796664 7.125223 4.720287 3.515152 0.000000 36 H 7.805772 8.861836 8.518075 5.285655 5.201922 37 H 9.093300 8.518681 9.254973 5.684068 6.805451 38 H 11.009692 9.277773 10.904840 7.065638 8.938837 39 H 9.467695 7.466558 9.520816 5.037308 8.088519 40 H 7.143595 6.520170 7.581389 2.783079 5.628330 41 H 3.371841 5.124859 4.128265 3.185749 4.516330 42 H 3.388286 7.773705 4.646231 6.937074 6.028484 43 H 2.134549 7.863561 3.942381 6.556770 4.534119 44 H 2.799707 5.165082 2.694304 3.631148 2.580014 45 H 4.099138 4.604482 3.798623 2.526099 3.094591 46 H 4.288500 7.319811 6.177250 2.624044 3.062932 47 H 4.442078 8.545876 6.759360 3.893949 2.514805 48 H 3.111722 7.776586 5.647148 3.725485 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709138 2.464189 0.000000 39 H 6.294403 4.960136 4.302289 0.000000 40 H 4.753685 4.298188 4.959725 2.479197 0.000000 41 H 8.257291 8.866607 10.172113 7.449941 5.536361 42 H 11.070714 12.230978 13.937727 11.671655 9.565979 43 H 9.655843 11.097094 13.091921 11.581332 9.260936 44 H 5.955719 7.009100 8.973012 8.261376 6.070430 45 H 4.829075 5.474605 7.277568 6.600993 4.538311 46 H 5.804384 6.861028 8.438283 6.353419 4.009263 47 H 5.388511 6.968887 8.867542 7.527528 5.133037 48 H 6.710706 8.105462 9.918231 8.070871 5.680702 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484837 5.966565 4.506735 0.000000 45 H 4.552394 7.169208 6.066718 1.778069 0.000000 46 H 3.522713 6.479646 6.126800 4.755429 4.377637 47 H 4.895990 6.910690 6.020169 4.915372 4.848565 48 H 3.518283 5.183631 4.622052 4.442282 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927635054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000018 -0.000003 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2632 430. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000110 -0.000003004 -0.000001277 2 9 -0.000000977 -0.000001298 -0.000000148 3 9 0.000001053 0.000002879 0.000000919 4 8 0.000000389 0.000000871 0.000000169 5 7 -0.000001934 0.000000787 0.000000626 6 7 -0.000001979 0.000001293 0.000001361 7 7 -0.000002949 0.000001913 0.000001511 8 7 0.000000573 -0.000000846 -0.000000467 9 7 0.000001332 0.000001202 0.000000212 10 6 -0.000002734 0.000002476 0.000001731 11 6 -0.000002377 0.000001505 0.000001303 12 6 -0.000001581 -0.000000481 0.000000224 13 6 -0.000000046 -0.000000026 -0.000000022 14 6 0.000000432 -0.000001197 -0.000000604 15 6 0.000001955 -0.000000845 -0.000000878 16 6 0.000000450 -0.000001447 -0.000000930 17 6 0.000000280 -0.000002602 -0.000001192 18 6 0.000000392 -0.000001580 -0.000000551 19 6 0.000001032 0.000000826 -0.000000116 20 6 0.000000699 -0.000000912 -0.000000620 21 6 0.000000241 -0.000001456 -0.000000738 22 6 0.000000548 -0.000000998 -0.000000478 23 6 0.000000913 0.000000228 -0.000000198 24 6 0.000001472 0.000000673 0.000000130 25 6 0.000001007 0.000000284 -0.000000197 26 6 -0.000000156 0.000000386 0.000000358 27 6 0.000000605 0.000001527 0.000000360 28 6 0.000000468 0.000001896 0.000000604 29 6 0.000000033 0.000001124 0.000000548 30 6 -0.000000397 0.000000076 0.000000068 31 6 -0.000000475 -0.000000253 -0.000000029 32 1 -0.000002845 0.000002924 0.000002001 33 1 -0.000002590 0.000000731 0.000001109 34 1 0.000000506 0.000000537 0.000000128 35 1 0.000000134 -0.000001714 -0.000000758 36 1 0.000000024 -0.000003271 -0.000001386 37 1 -0.000000286 -0.000002293 -0.000000893 38 1 0.000000070 -0.000001310 -0.000000610 39 1 0.000001772 0.000001602 0.000000170 40 1 0.000001506 0.000000591 -0.000000211 41 1 0.000000898 0.000002011 0.000000594 42 1 0.000000112 0.000001503 0.000000606 43 1 -0.000000769 -0.000000480 0.000000046 44 1 -0.000001850 -0.000000805 0.000000073 45 1 -0.000001454 -0.000000594 0.000000206 46 1 0.000002239 -0.000000220 -0.000000709 47 1 0.000002227 -0.000001642 -0.000001302 48 1 0.000001928 -0.000000570 -0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000063 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 72 159 DE= -5.00D-12 DEPred=-5.04D-12 R= 9.92D-01 Trust test= 9.92D-01 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00213 0.00320 0.00432 0.00560 0.00729 Eigenvalues --- 0.00816 0.00965 0.01152 0.01588 0.01667 Eigenvalues --- 0.01790 0.01872 0.01960 0.02052 0.02111 Eigenvalues --- 0.02144 0.02151 0.02162 0.02184 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02257 Eigenvalues --- 0.02269 0.02280 0.02306 0.02415 0.02486 Eigenvalues --- 0.02507 0.03108 0.03604 0.04511 0.04750 Eigenvalues --- 0.05060 0.05348 0.05492 0.05549 0.05631 Eigenvalues --- 0.05670 0.06061 0.06833 0.07135 0.08062 Eigenvalues --- 0.08404 0.08618 0.08952 0.09435 0.12771 Eigenvalues --- 0.14736 0.15414 0.15775 0.15893 0.15950 Eigenvalues --- 0.15972 0.15979 0.15995 0.16004 0.16010 Eigenvalues --- 0.16022 0.16063 0.16447 0.17727 0.18240 Eigenvalues --- 0.19210 0.20106 0.21677 0.21974 0.22161 Eigenvalues --- 0.22573 0.22869 0.23025 0.23619 0.23857 Eigenvalues --- 0.24383 0.24501 0.24698 0.24960 0.25007 Eigenvalues --- 0.25107 0.25328 0.25943 0.26522 0.28387 Eigenvalues --- 0.29297 0.30129 0.30649 0.30903 0.32646 Eigenvalues --- 0.33437 0.34127 0.34474 0.34559 0.34644 Eigenvalues --- 0.34718 0.34877 0.35113 0.35316 0.35442 Eigenvalues --- 0.35488 0.35507 0.35551 0.35593 0.35765 Eigenvalues --- 0.35991 0.36034 0.36166 0.37229 0.38293 Eigenvalues --- 0.38369 0.39677 0.40791 0.42490 0.42952 Eigenvalues --- 0.43077 0.43636 0.45597 0.45778 0.45883 Eigenvalues --- 0.46711 0.47168 0.47428 0.47623 0.48039 Eigenvalues --- 0.48169 0.49788 0.50700 0.52053 0.53430 Eigenvalues --- 0.54116 0.54932 0.56054 0.58272 0.60423 Eigenvalues --- 0.66262 0.68978 1.30212 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.95931312D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12608501D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 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-3.11093 D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.027394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947535 6.664973 2 9 0 -2.011434 10.803163 2.889715 3 9 0 2.350522 9.529336 -0.057320 4 8 0 1.107024 8.410684 4.442312 5 7 0 1.134137 11.170772 5.057473 6 7 0 2.182761 10.901519 5.860789 7 7 0 2.701591 12.555787 4.412618 8 7 0 -0.483076 7.355948 6.490680 9 7 0 3.712701 4.224898 12.039297 10 6 0 3.095459 11.756193 5.439161 11 6 0 1.462061 12.153112 4.199055 12 6 0 -0.086756 10.392970 5.137944 13 6 0 -0.044986 9.172822 4.182738 14 6 0 -1.330250 8.307985 4.366146 15 6 0 -1.303600 7.079404 3.446991 16 6 0 -1.463265 7.860868 5.798776 17 6 0 -2.194697 7.255979 8.035857 18 6 0 -0.876004 7.013150 7.769684 19 6 0 2.938082 4.698203 11.320447 20 6 0 0.107469 6.424421 8.696817 21 6 0 -0.142992 6.371977 10.074298 22 6 0 0.779604 5.803762 10.938390 23 6 0 1.975763 5.285699 10.427638 24 6 0 2.242395 5.340184 9.055298 25 6 0 1.310164 5.907488 8.199261 26 6 0 0.061125 9.664452 2.744142 27 6 0 1.175342 9.353116 1.965870 28 6 0 1.265914 9.842406 0.671860 29 6 0 0.286740 10.640932 0.103436 30 6 0 -0.829754 10.957570 0.870873 31 6 0 -0.920160 10.467491 2.162851 32 1 0 4.075915 11.808997 5.890728 33 1 0 0.774326 12.537261 3.458026 34 1 0 0.973662 7.975163 5.303819 35 1 0 -2.195495 8.928287 4.118792 36 1 0 -2.751209 7.051491 8.938418 37 1 0 -1.057081 6.792529 10.479358 38 1 0 0.584400 5.766295 12.004024 39 1 0 3.171378 4.937419 8.667830 40 1 0 1.505798 5.947178 7.133996 41 1 0 1.965635 8.736290 2.373686 42 1 0 0.400117 11.002534 -0.911410 43 1 0 -1.629012 11.578387 0.483644 44 1 0 -0.935045 11.038171 4.903732 45 1 0 -0.171278 10.052956 6.171622 46 1 0 -0.415685 6.478947 3.655584 47 1 0 -2.191479 6.465241 3.611222 48 1 0 -1.283137 7.386037 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455294 3.837829 5.507723 2.827940 0.000000 6 N 5.987662 5.140840 6.077421 3.061625 1.348120 7 N 7.641807 5.253906 5.409528 4.441329 2.188839 8 N 2.555507 5.214031 7.458498 2.799410 4.384329 9 N 9.343823 12.639389 13.278582 9.056740 10.180374 10 C 7.260441 5.786908 5.977049 4.017464 2.082112 11 C 6.584013 3.949925 5.078414 3.767094 1.345142 12 C 4.072471 2.987839 5.803185 2.416293 1.449838 13 C 4.022177 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882757 2.440625 3.840142 15 C 3.723283 3.831184 5.624497 2.928152 5.027475 16 C 1.734116 4.173754 7.184888 2.957816 4.272177 17 C 1.716956 6.252909 9.556499 5.014804 5.939487 18 C 2.539531 6.282316 8.831968 4.117876 5.355612 19 C 8.188708 11.525862 12.374920 8.027703 9.185489 20 C 3.984514 7.575326 9.555453 4.800537 6.068502 21 C 4.696659 8.645503 10.901202 6.118670 7.058897 22 C 6.071681 9.877504 11.715516 7.007301 7.969672 23 C 6.755360 10.156793 11.317386 6.807669 8.011310 24 C 6.293535 9.271118 10.029979 5.656560 7.155879 25 C 4.977567 7.949335 9.075861 4.519061 6.132208 26 C 5.240834 2.369252 3.620467 2.355763 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586583 28 C 7.575754 4.072216 1.343909 4.036259 4.584269 29 C 7.801876 3.615422 2.349614 4.946991 5.053840 30 C 6.868977 2.344341 3.607707 4.795093 4.629249 31 C 5.549114 1.353472 4.062838 3.679113 3.618505 32 H 8.065813 6.861020 6.599478 4.739278 3.123412 33 H 6.731869 3.330246 4.887705 4.255367 2.134242 34 H 4.165477 4.768258 5.749174 0.974504 3.209105 35 H 2.834440 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156055 10.634410 6.078514 6.864847 37 H 4.417724 8.637051 11.407167 6.614204 7.305291 38 H 6.771091 10.732149 12.757573 8.027790 8.818455 39 H 7.120634 9.729085 9.893823 5.846377 7.485968 40 H 4.918537 7.346117 8.078393 3.670564 5.633473 41 H 6.582491 4.511688 2.585894 2.263282 3.717634 42 H 8.834335 4.505982 2.589182 5.989970 6.016199 43 H 7.291884 2.556638 4.508652 5.761188 5.359203 44 H 4.094727 2.295672 6.138695 3.359560 2.079118 45 H 3.531313 3.836652 6.740428 2.705850 2.048157 46 H 4.207403 4.672453 5.544585 2.582478 5.136192 47 H 3.481079 4.401199 6.593682 3.918619 5.940823 48 H 4.619249 3.528193 4.881579 3.307361 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441954 0.000000 9 N 9.224529 11.339854 7.628576 0.000000 10 C 1.319566 1.359512 5.768341 10.033105 0.000000 11 C 2.201648 1.320678 5.661085 11.375032 2.088874 12 C 2.435536 3.602604 3.348203 10.005481 3.474997 13 C 3.281327 4.363597 2.969773 10.016371 4.256148 14 C 4.615369 5.856767 2.477443 10.048891 5.712128 15 C 5.708739 6.853084 3.164456 10.350807 6.722560 16 C 4.747938 6.427264 1.301709 8.885663 6.007067 17 C 6.097788 8.073998 2.308075 7.753214 7.414884 18 C 5.302767 7.402020 1.381215 6.860040 6.610621 19 C 8.298162 10.464972 6.488034 1.157928 9.188553 20 C 5.691599 7.916911 2.466481 5.385886 6.925908 21 C 6.609049 8.853574 3.731779 4.830894 7.807806 22 C 7.330621 9.584862 4.877066 3.508256 8.428294 23 C 7.241298 9.463692 5.082466 2.596092 8.246570 24 C 6.413805 8.592454 4.250737 3.508548 7.414131 25 C 5.583029 7.776542 2.869320 4.832098 6.709156 26 C 3.968018 4.256252 4.434173 11.372012 4.565708 27 C 4.310782 4.309653 5.216601 11.584936 4.639545 28 C 5.374692 4.839098 6.565067 12.913628 5.453162 29 C 6.067119 5.297851 7.223616 13.977392 6.132102 30 C 5.829036 5.250586 6.683868 13.809289 6.075718 31 C 4.846777 4.747579 5.348162 12.568912 5.340426 32 H 2.099629 2.152039 6.401092 9.770127 1.080738 33 H 3.229956 2.150800 6.133845 12.303156 3.150019 34 H 3.214918 4.976152 1.978422 8.181289 4.337802 35 H 5.108554 6.101355 3.321217 10.943631 6.142851 36 H 6.974137 8.972913 3.350902 7.706310 8.280251 37 H 6.979366 9.173227 4.068965 5.637106 8.202752 38 H 8.164840 10.402363 5.836392 3.487609 9.234811 39 H 6.665383 8.738824 4.893291 3.488196 7.544915 40 H 5.159925 7.246346 2.520736 5.647889 6.256528 41 H 4.110383 4.391745 4.985094 10.808743 4.448983 42 H 7.003621 6.004552 8.298708 14.987674 6.939929 43 H 6.625818 5.928428 7.431463 14.701728 6.849043 44 H 3.264254 3.971080 4.035027 10.905893 4.128826 45 H 2.521543 4.196622 2.733655 9.136802 3.756207 46 H 5.583368 6.871571 2.968408 9.613062 6.584726 47 H 6.623828 7.853605 3.464574 10.531426 7.699821 48 H 6.029619 6.830794 4.169453 11.308847 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956859 2.518793 1.506664 2.483360 17 C 7.216290 4.762564 4.810620 3.914175 4.677919 18 C 6.680954 4.355703 4.268601 3.669743 4.344296 19 C 10.414822 8.933272 8.936879 8.922527 9.254907 20 C 7.408285 5.334105 5.287141 4.936554 5.475472 21 C 8.397392 6.367035 6.524172 6.143347 6.765254 22 C 9.284322 7.446918 7.594034 7.342821 7.879598 23 C 9.285500 7.636692 7.628364 7.536951 7.918399 24 C 8.402857 6.804502 6.607804 6.599984 6.859452 25 C 7.418392 5.607369 5.350822 5.237074 5.548803 26 C 3.205124 2.506570 1.523981 2.531171 3.006484 27 C 3.592951 3.568787 2.536968 3.623756 3.675409 28 C 4.221249 4.698802 3.806976 4.768885 4.683794 29 C 4.521302 5.054430 4.348114 5.121327 5.137414 30 C 4.214088 4.367919 3.843128 4.414491 4.679860 31 C 3.558430 3.090517 2.553828 3.112257 3.643511 32 H 3.132476 4.460902 5.181551 6.618765 7.568360 33 H 1.081515 2.856847 3.537786 4.810478 5.840043 34 H 4.349057 2.645334 1.931024 2.509585 3.071827 35 H 4.876849 2.762381 2.165311 1.092980 2.159899 36 H 8.138781 5.719125 5.868576 4.950109 5.679096 37 H 8.632736 6.514246 6.807169 6.304173 7.042532 38 H 10.123204 8.306601 8.554126 8.274253 8.860678 39 H 8.657825 7.269014 6.956988 7.080244 7.202131 40 H 6.865086 5.126940 4.638926 4.612762 4.771652 41 H 3.906434 3.820735 2.739676 3.875074 3.819051 42 H 5.344942 6.099450 5.431050 6.173116 6.106493 43 H 4.867168 5.044431 4.688196 5.085136 5.397052 44 H 2.736016 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001454 4.198233 2.769888 2.164881 1.091995 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758792 10.319570 6.777484 27 C 4.886739 7.252577 6.585417 10.596394 7.417766 28 C 6.136789 8.537791 7.935465 11.943675 8.799122 29 C 6.574814 8.974338 8.560616 12.967921 9.573782 30 C 5.854496 8.179354 7.946961 12.750289 9.092482 31 C 4.506595 6.813989 6.585666 11.490529 7.752106 32 H 6.802844 8.040654 7.145076 9.018863 7.253713 33 H 5.688109 7.593653 7.199291 11.311514 8.078146 34 H 2.489309 4.244968 3.229121 7.127217 3.829821 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734895 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180519 6.337264 9.863890 6.984232 42 H 7.639951 10.041081 9.638727 13.993004 10.647196 43 H 6.488301 8.720042 8.631037 13.624668 9.850632 44 H 3.342958 5.069704 4.941453 9.816849 6.063086 45 H 2.571672 3.923350 3.505832 8.053067 4.429512 46 H 2.756883 4.791185 4.174098 8.553884 5.068599 47 H 2.695081 4.494738 4.395849 9.426928 5.581228 48 H 3.437677 5.711748 5.399167 10.229301 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086630 9.048504 7.955371 6.740415 27 C 8.739095 9.657154 9.422636 8.215973 7.123600 28 C 10.121004 11.043042 10.790860 9.565853 8.493956 29 C 10.854803 11.875915 11.752467 10.585762 9.433731 30 C 10.305452 11.423952 11.461798 10.391243 9.153570 31 C 8.942495 10.082145 10.175659 9.154062 7.887091 32 H 8.053733 8.509254 8.218735 7.431140 6.914225 33 H 9.089954 10.064586 10.129368 9.234858 8.168251 34 H 5.155055 6.041608 5.872899 4.756721 3.573807 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924853 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326806 9.130199 8.762010 7.500271 6.509154 42 H 11.934102 12.945617 12.796049 11.609972 10.478168 43 H 11.013429 12.183983 12.307532 11.286108 10.016416 44 H 7.009669 8.170444 8.489833 7.732961 6.498105 45 H 5.364819 6.456153 6.741676 6.029231 4.846740 46 H 6.425395 7.411063 7.280356 6.125282 4.893886 47 H 6.780586 7.934248 8.075937 7.110763 5.798508 48 H 7.825678 8.926522 8.915930 7.805358 6.523531 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533408 5.463441 6.245011 7.015339 7.070322 33 H 3.044883 3.539226 3.907252 3.884209 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287376 8.326566 9.605335 10.008503 9.167046 37 H 8.326578 9.166231 10.530198 11.147907 10.474838 38 H 10.060560 10.676096 12.062217 12.863697 12.365121 39 H 8.191983 8.270357 9.572106 10.686442 10.632206 40 H 5.930938 6.198317 7.549142 8.540855 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457248 4.471187 5.688342 6.113787 5.417551 46 H 3.347465 3.694231 4.800337 5.516636 5.290003 47 H 4.007618 4.731013 5.656735 5.990202 5.435515 48 H 2.667858 3.178200 3.938755 4.281078 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376321 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966560 4.925386 0.000000 35 H 2.796664 7.125225 4.720290 3.515152 0.000000 36 H 7.805774 8.861823 8.518085 5.285655 5.201921 37 H 9.093315 8.518692 9.255004 5.684078 6.805458 38 H 11.009706 9.277786 10.904868 7.065647 8.938842 39 H 9.467688 7.466529 9.520794 5.037302 8.088516 40 H 7.143583 6.520133 7.581359 2.783063 5.628324 41 H 3.371842 5.124880 4.128243 3.185750 4.516332 42 H 3.388286 7.773734 4.646222 6.937074 6.028485 43 H 2.134549 7.863582 3.942387 6.556769 4.534119 44 H 2.799701 5.165080 2.694307 3.631150 2.580014 45 H 4.099135 4.604479 3.798624 2.526103 3.094584 46 H 4.288500 7.319821 6.177243 2.624048 3.062932 47 H 4.442075 8.545882 6.759356 3.893953 2.514803 48 H 3.111718 7.776596 5.647139 3.725485 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709136 2.464189 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257292 8.866619 10.172123 7.449932 5.536348 42 H 11.070714 12.230992 13.937740 11.671647 9.565966 43 H 9.655844 11.097110 13.091935 11.581325 9.260925 44 H 5.955733 7.009134 8.973045 8.261375 6.070420 45 H 4.829078 5.474634 7.277597 6.600994 4.538299 46 H 5.804379 6.861022 8.438276 6.353419 4.009268 47 H 5.388507 6.968879 8.867534 7.527533 5.133048 48 H 6.710702 8.105460 9.918228 8.070870 5.680703 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506729 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522718 6.479645 6.126798 4.755432 4.377640 47 H 4.895993 6.910687 6.020164 4.915373 4.848562 48 H 3.518285 5.183628 4.622047 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924257145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000017 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.41D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000012 -0.000002908 -0.000001202 2 9 -0.000001001 -0.000001330 -0.000000327 3 9 0.000001007 0.000002901 0.000000900 4 8 0.000000455 0.000000869 0.000000242 5 7 -0.000002058 0.000000757 0.000000985 6 7 -0.000002090 0.000001418 0.000001016 7 7 -0.000002950 0.000002354 0.000001796 8 7 0.000000626 -0.000000941 -0.000000539 9 7 0.000001292 0.000001239 0.000000157 10 6 -0.000002561 0.000002096 0.000001657 11 6 -0.000002563 0.000000992 0.000001148 12 6 -0.000001321 -0.000000163 0.000000328 13 6 -0.000000098 -0.000000024 0.000000083 14 6 0.000000602 -0.000001032 -0.000000604 15 6 0.000001780 -0.000000900 -0.000000895 16 6 0.000000422 -0.000001589 -0.000000630 17 6 0.000000124 -0.000002661 -0.000001131 18 6 0.000000476 -0.000001446 -0.000000890 19 6 0.000000993 0.000000880 -0.000000138 20 6 0.000000550 -0.000000906 -0.000000547 21 6 0.000000185 -0.000001438 -0.000000535 22 6 0.000000395 -0.000000871 -0.000000501 23 6 0.000001088 0.000000128 -0.000000109 24 6 0.000001305 0.000000746 -0.000000081 25 6 0.000001393 0.000000068 -0.000000296 26 6 0.000000084 0.000000399 0.000000060 27 6 0.000000443 0.000001449 0.000000522 28 6 0.000000584 0.000001799 0.000000626 29 6 0.000000106 0.000001206 0.000000419 30 6 -0.000000476 0.000000115 0.000000219 31 6 -0.000000483 -0.000000261 0.000000034 32 1 -0.000002772 0.000002941 0.000002001 33 1 -0.000002575 0.000000854 0.000001050 34 1 0.000000474 0.000000564 0.000000076 35 1 0.000000109 -0.000001754 -0.000000758 36 1 0.000000021 -0.000003302 -0.000001349 37 1 -0.000000279 -0.000002247 -0.000000843 38 1 0.000000021 -0.000001258 -0.000000532 39 1 0.000001833 0.000001565 0.000000105 40 1 0.000001533 0.000000555 -0.000000194 41 1 0.000000828 0.000002038 0.000000591 42 1 0.000000127 0.000001507 0.000000569 43 1 -0.000000837 -0.000000446 0.000000033 44 1 -0.000001857 -0.000000954 0.000000188 45 1 -0.000001490 -0.000000560 0.000000153 46 1 0.000002279 -0.000000188 -0.000000713 47 1 0.000002314 -0.000001623 -0.000001318 48 1 0.000001951 -0.000000638 -0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000042 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 72 160 DE= -6.82D-12 DEPred=-1.03D-11 R= 6.64D-01 Trust test= 6.64D-01 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00212 0.00321 0.00417 0.00564 0.00709 Eigenvalues --- 0.00754 0.00967 0.01150 0.01578 0.01667 Eigenvalues --- 0.01792 0.01873 0.01961 0.02054 0.02111 Eigenvalues --- 0.02144 0.02151 0.02162 0.02184 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02258 Eigenvalues --- 0.02269 0.02281 0.02306 0.02418 0.02486 Eigenvalues --- 0.02507 0.03073 0.03605 0.04509 0.04745 Eigenvalues --- 0.05066 0.05337 0.05494 0.05541 0.05635 Eigenvalues --- 0.05672 0.06056 0.06833 0.07133 0.08033 Eigenvalues --- 0.08403 0.08662 0.08953 0.09433 0.12754 Eigenvalues --- 0.14739 0.15437 0.15782 0.15891 0.15950 Eigenvalues --- 0.15972 0.15978 0.15995 0.16004 0.16009 Eigenvalues --- 0.16022 0.16067 0.16447 0.17723 0.18236 Eigenvalues --- 0.19209 0.20105 0.21661 0.21973 0.22176 Eigenvalues --- 0.22586 0.22867 0.23032 0.23624 0.23853 Eigenvalues --- 0.24383 0.24508 0.24698 0.24960 0.25010 Eigenvalues --- 0.25106 0.25328 0.25945 0.26509 0.28419 Eigenvalues --- 0.29298 0.30071 0.30632 0.30904 0.32643 Eigenvalues --- 0.33434 0.34122 0.34472 0.34559 0.34644 Eigenvalues --- 0.34719 0.34877 0.35109 0.35319 0.35434 Eigenvalues --- 0.35489 0.35505 0.35551 0.35593 0.35766 Eigenvalues --- 0.35990 0.36034 0.36166 0.37141 0.38336 Eigenvalues --- 0.38389 0.39674 0.40780 0.42503 0.42953 Eigenvalues --- 0.43170 0.43634 0.45589 0.45775 0.45882 Eigenvalues --- 0.46727 0.47171 0.47427 0.47624 0.48039 Eigenvalues --- 0.48182 0.49794 0.50703 0.52082 0.53441 Eigenvalues --- 0.54118 0.54933 0.56054 0.58449 0.60443 Eigenvalues --- 0.66284 0.69018 1.30213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.01587388D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12312229D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 0.00000 0.00000 1.23711 D6 -0.88269 0.00000 0.00000 0.00000 0.00000 -0.88269 D7 -2.98088 0.00000 0.00000 0.00000 0.00000 -2.98088 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 -0.00000 0.00000 0.00000 0.00000 -3.07922 D13 0.07109 0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57195 0.00000 0.00000 0.00001 0.00001 -1.57194 D15 2.57305 0.00000 0.00000 0.00001 0.00001 2.57306 D16 0.52041 0.00000 0.00000 0.00001 0.00001 0.52042 D17 1.49294 0.00000 0.00000 0.00001 0.00001 1.49294 D18 -0.64525 0.00000 0.00000 0.00001 0.00001 -0.64524 D19 -2.69788 0.00000 0.00000 0.00001 0.00001 -2.69788 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00000 -0.00000 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14122 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14153 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11653 0.00000 0.00000 0.00000 0.00000 -3.11653 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.501171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947535 6.664971 2 9 0 -2.011433 10.803162 2.889716 3 9 0 2.350526 9.529341 -0.057316 4 8 0 1.107025 8.410681 4.442313 5 7 0 1.134134 11.170772 5.057475 6 7 0 2.182768 10.901514 5.860777 7 7 0 2.701578 12.555797 4.412617 8 7 0 -0.483078 7.355941 6.490677 9 7 0 3.712701 4.224906 12.039300 10 6 0 3.095459 11.756194 5.439147 11 6 0 1.462047 12.153120 4.199062 12 6 0 -0.086755 10.392965 5.137949 13 6 0 -0.044985 9.172820 4.182740 14 6 0 -1.330249 8.307982 4.366144 15 6 0 -1.303596 7.079401 3.446988 16 6 0 -1.463266 7.860863 5.798774 17 6 0 -2.194698 7.255977 8.035855 18 6 0 -0.876006 7.013146 7.769682 19 6 0 2.938081 4.698209 11.320449 20 6 0 0.107467 6.424417 8.696815 21 6 0 -0.142987 6.371991 10.074298 22 6 0 0.779610 5.803779 10.938392 23 6 0 1.975762 5.285701 10.427638 24 6 0 2.242387 5.340168 9.055296 25 6 0 1.310155 5.907470 8.199258 26 6 0 0.061128 9.664453 2.744144 27 6 0 1.175344 9.353117 1.965873 28 6 0 1.265918 9.842410 0.671864 29 6 0 0.286744 10.640937 0.103440 30 6 0 -0.829750 10.957574 0.870877 31 6 0 -0.920157 10.467492 2.162854 32 1 0 4.075919 11.808996 5.890705 33 1 0 0.774304 12.537276 3.458043 34 1 0 0.973662 7.975158 5.303818 35 1 0 -2.195494 8.928284 4.118789 36 1 0 -2.751210 7.051488 8.938417 37 1 0 -1.057070 6.792556 10.479359 38 1 0 0.584411 5.766326 12.004027 39 1 0 3.171364 4.937392 8.667828 40 1 0 1.505784 5.947146 7.133992 41 1 0 1.965636 8.736291 2.373689 42 1 0 0.400123 11.002542 -0.911405 43 1 0 -1.629007 11.578392 0.483648 44 1 0 -0.935048 11.038163 4.903743 45 1 0 -0.171272 10.052948 6.171626 46 1 0 -0.415680 6.478946 3.655581 47 1 0 -2.191474 6.465237 3.611218 48 1 0 -1.283133 7.386035 2.398815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828326 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226027 4.800454 0.000000 5 N 5.455292 3.837826 5.507721 2.827943 0.000000 6 N 5.987667 5.140836 6.077403 3.061619 1.348120 7 N 7.641805 5.253896 5.409526 4.441337 2.188839 8 N 2.555507 5.214031 7.458498 2.799410 4.384333 9 N 9.343822 12.639384 13.278579 9.056736 10.180370 10 C 7.260444 5.786900 5.977031 4.017463 2.082112 11 C 6.584006 3.949916 5.078422 3.767103 1.345142 12 C 4.072468 2.987842 5.803186 2.416293 1.449838 13 C 4.022175 2.863013 4.882997 1.405475 2.479374 14 C 2.842633 2.978217 5.882757 2.440626 3.840142 15 C 3.723286 3.831185 5.624496 2.928151 5.027476 16 C 1.734116 4.173754 7.184888 2.957817 4.272178 17 C 1.716956 6.252908 9.556499 5.014804 5.939486 18 C 2.539531 6.282315 8.831967 4.117876 5.355613 19 C 8.188707 11.525858 12.374917 8.027700 9.185485 20 C 3.984514 7.575325 9.555453 4.800536 6.068503 21 C 4.696658 8.645495 10.901196 6.118664 7.058885 22 C 6.071681 9.877496 11.715510 7.007295 7.969661 23 C 6.755359 10.156790 11.317385 6.807667 8.011308 24 C 6.293535 9.271120 10.029983 5.656564 7.155889 25 C 4.977567 7.949339 9.075865 4.519067 6.132221 26 C 5.240834 2.369253 3.620467 2.355764 2.961729 27 C 6.417436 3.621003 2.346359 2.650586 3.586582 28 C 7.575754 4.072216 1.343909 4.036258 4.584266 29 C 7.801876 3.615422 2.349614 4.946991 5.053836 30 C 6.868976 2.344340 3.607707 4.795093 4.629244 31 C 5.549113 1.353472 4.062838 3.679113 3.618500 32 H 8.065820 6.861013 6.599451 4.739274 3.123412 33 H 6.731858 3.330237 4.887730 4.255382 2.134242 34 H 4.165477 4.768259 5.749174 0.974504 3.209110 35 H 2.834441 2.249371 6.202211 3.358453 4.122658 36 H 2.452821 7.156054 10.634410 6.078514 6.864846 37 H 4.417724 8.637039 11.407157 6.614194 7.305270 38 H 6.771090 10.732138 12.757564 8.027781 8.818437 39 H 7.120634 9.729092 9.893831 5.846384 7.485986 40 H 4.918537 7.346127 8.078404 3.670578 5.633499 41 H 6.582491 4.511687 2.585895 2.263281 3.717634 42 H 8.834335 4.505982 2.589182 5.989970 6.016194 43 H 7.291883 2.556637 4.508652 5.761188 5.359197 44 H 4.094716 2.295677 6.138701 3.359560 2.079118 45 H 3.531313 3.836658 6.740427 2.705847 2.048158 46 H 4.207407 4.672453 5.544584 2.582475 5.136191 47 H 3.481083 4.401201 6.593682 3.918618 5.940824 48 H 4.619252 3.528195 4.881579 3.307360 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480468 6.441961 0.000000 9 N 9.224528 11.339859 7.628575 0.000000 10 C 1.319566 1.359512 5.768350 10.033110 0.000000 11 C 2.201648 1.320678 5.661090 11.375032 2.088874 12 C 2.435536 3.602603 3.348202 10.005471 3.474997 13 C 3.281322 4.363598 2.969772 10.016366 4.256145 14 C 4.615368 5.856767 2.477442 10.048889 5.712127 15 C 5.708735 6.853085 3.164454 10.350807 6.722557 16 C 4.747943 6.427267 1.301709 8.885662 6.007071 17 C 6.097796 8.073999 2.308075 7.753213 7.414891 18 C 5.302775 7.402025 1.381215 6.860039 6.610630 19 C 8.298163 10.464978 6.488032 1.157928 9.188560 20 C 5.691606 7.916918 2.466481 5.385885 6.925918 21 C 6.609044 8.853566 3.731777 4.830893 7.807803 22 C 7.330616 9.584855 4.877064 3.508256 8.428291 23 C 7.241300 9.463699 5.082466 2.596092 8.246578 24 C 6.413819 8.592475 4.250738 3.508548 7.414152 25 C 5.583047 7.776565 2.869321 4.832097 6.709180 26 C 3.968007 4.256248 4.434173 11.372008 4.565697 27 C 4.310767 4.309652 5.216601 11.584932 4.639531 28 C 5.374675 4.839093 6.565067 12.913624 5.453144 29 C 6.067103 5.297841 7.223616 13.977388 6.132084 30 C 5.829023 5.250573 6.683868 13.809285 6.075702 31 C 4.846768 4.747569 5.348162 12.568908 5.340414 32 H 2.099629 2.152039 6.401103 9.770136 1.080738 33 H 3.229956 2.150799 6.133849 12.303155 3.150019 34 H 3.214918 4.976162 1.978422 8.181285 4.337807 35 H 5.108555 6.101352 3.321217 10.943629 6.142850 36 H 6.974145 8.972913 3.350902 7.706308 8.280259 37 H 6.979354 9.173208 4.068962 5.637106 8.202739 38 H 8.164828 10.402347 5.836389 3.487609 9.234800 39 H 6.665403 8.738857 4.893293 3.488195 7.544945 40 H 5.159955 7.246383 2.520740 5.647888 6.256564 41 H 4.110367 4.391750 4.985094 10.808740 4.448971 42 H 7.003604 6.004540 8.298708 14.987670 6.939909 43 H 6.625806 5.928413 7.431463 14.701724 6.849027 44 H 3.264256 3.971079 4.035021 10.905879 4.128827 45 H 2.521546 4.196622 2.733653 9.136788 3.756209 46 H 5.583362 6.871574 2.968406 9.613062 6.584721 47 H 6.623825 7.853605 3.464572 10.531426 7.699819 48 H 6.029613 6.830795 4.169452 11.308847 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754989 2.547374 1.559963 0.000000 15 C 5.827266 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956858 2.518793 1.506664 2.483360 17 C 7.216286 4.762560 4.810619 3.914175 4.677921 18 C 6.680955 4.355699 4.268600 3.669742 4.344296 19 C 10.414823 8.933263 8.936874 8.922525 9.254906 20 C 7.408287 5.334100 5.287139 4.936553 5.475472 21 C 8.397380 6.367019 6.524163 6.143344 6.765256 22 C 9.284311 7.446902 7.594026 7.342818 7.879600 23 C 9.285501 7.636684 7.628360 7.536950 7.918399 24 C 8.402872 6.804504 6.607806 6.599985 6.859450 25 C 7.418409 5.607373 5.350826 5.237075 5.548801 26 C 3.205125 2.506571 1.523982 2.531171 3.006485 27 C 3.592958 3.568787 2.536968 3.623756 3.675409 28 C 4.221253 4.698803 3.806976 4.768885 4.683794 29 C 4.521300 5.054431 4.348115 5.121328 5.137415 30 C 4.214081 4.367921 3.843129 4.414491 4.679861 31 C 3.558424 3.090519 2.553829 3.112258 3.643513 32 H 3.132476 4.460902 5.181546 6.618764 7.568355 33 H 1.081515 2.856847 3.537793 4.810480 5.840050 34 H 4.349066 2.645333 1.931024 2.509584 3.071824 35 H 4.876846 2.762382 2.165312 1.092980 2.159899 36 H 8.138776 5.719121 5.868574 4.950109 5.679098 37 H 8.632713 6.514224 6.807157 6.304168 7.042535 38 H 10.123185 8.306581 8.554115 8.274249 8.860681 39 H 8.657850 7.269021 6.956994 7.080246 7.202128 40 H 6.865117 5.126955 4.638938 4.612766 4.771647 41 H 3.906445 3.820735 2.739676 3.875073 3.819049 42 H 5.344940 6.099452 5.431051 6.173116 6.106494 43 H 4.867159 5.044432 4.688196 5.085136 5.397054 44 H 2.736014 1.091208 2.188963 2.810530 4.234354 45 H 3.312019 1.091441 2.178587 2.765483 4.189008 46 H 6.001457 4.198232 2.769886 2.164881 1.091995 47 H 6.785705 4.710392 3.502150 2.169638 1.092015 48 H 5.788092 4.239788 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715929 3.024269 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939363 3.765107 2.454999 2.421154 25 C 4.155712 3.758879 2.487238 3.722134 1.400448 26 C 3.861020 6.236322 5.758791 10.319566 6.777483 27 C 4.886739 7.252576 6.585416 10.596391 7.417764 28 C 6.136789 8.537790 7.935464 11.943672 8.799121 29 C 6.574814 8.974337 8.560615 12.967918 9.573781 30 C 5.854497 8.179353 7.946960 12.750285 9.092481 31 C 4.506595 6.813988 6.585665 11.490526 7.752104 32 H 6.802851 8.040665 7.145089 9.018874 7.253727 33 H 5.688108 7.593645 7.199289 11.311513 8.078146 34 H 2.489310 4.244968 3.229121 7.127214 3.829820 35 H 2.120823 4.259110 4.328720 9.803623 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818107 2.734898 2.724664 4.588568 2.160819 38 H 6.861869 5.068422 4.649415 2.673559 3.405615 39 H 6.185302 5.879613 4.636445 2.673580 3.405811 40 H 3.776292 4.027401 2.685773 4.597580 2.150696 41 H 4.924932 7.180518 6.337263 9.863887 6.984231 42 H 7.639952 10.041081 9.638727 13.993001 10.647195 43 H 6.488301 8.720041 8.631036 13.624664 9.850630 44 H 3.342952 5.069692 4.941443 9.816835 6.063075 45 H 2.571673 3.923346 3.505827 8.053054 4.429504 46 H 2.756884 4.791188 4.174098 8.553884 5.068599 47 H 2.695081 4.494740 4.395848 9.426928 5.581227 48 H 3.437678 5.711750 5.399167 10.229301 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038229 9.086623 9.048502 7.955374 6.740420 27 C 8.739089 9.657148 9.422634 8.215976 7.123605 28 C 10.120998 11.043035 10.790858 9.565857 8.493961 29 C 10.854796 11.875909 11.752464 10.585765 9.433735 30 C 10.305444 11.423944 11.461795 10.391246 9.153574 31 C 8.942487 10.082138 10.175656 9.154065 7.887095 32 H 8.053734 8.509255 8.218747 7.431165 6.914252 33 H 9.089939 10.064573 10.129368 9.234872 8.168267 34 H 5.155049 6.041603 5.872897 4.756724 3.573812 35 H 6.798199 8.069743 8.394603 7.545758 6.169694 36 H 2.924855 4.245394 5.261184 5.279990 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150513 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326800 9.130193 8.762008 7.500275 6.509158 42 H 11.934096 12.945610 12.796047 11.609976 10.478172 43 H 11.013421 12.183976 12.307529 11.286110 10.016420 44 H 7.009648 8.170423 8.489821 7.732958 6.498105 45 H 5.364801 6.456134 6.741664 6.029228 4.846742 46 H 6.425398 7.411066 7.280357 6.125281 4.893883 47 H 6.780590 7.934251 8.075937 7.110759 5.798502 48 H 7.825680 8.926523 8.915930 7.805357 6.523529 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533395 5.463422 6.244988 7.015315 7.070303 33 H 3.044895 3.539247 3.907273 3.884222 3.429559 34 H 3.199745 3.616811 5.002704 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021725 4.065982 36 H 7.287375 8.326565 9.605335 10.008503 9.167045 37 H 8.326566 9.166220 10.530187 11.147895 10.474826 38 H 10.060549 10.676086 12.062207 12.863686 12.365110 39 H 8.191990 8.270364 9.572114 10.686449 10.632213 40 H 5.930949 6.198329 7.549153 8.540866 8.353784 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990515 4.917609 4.969253 4.035046 45 H 3.457249 4.471185 5.688341 6.113788 5.417554 46 H 3.347464 3.694230 4.800337 5.516637 5.290004 47 H 4.007619 4.731012 5.656736 5.990204 5.435518 48 H 2.667860 3.178201 3.938756 4.281081 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376307 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966563 4.925398 0.000000 35 H 2.796664 7.125223 4.720287 3.515152 0.000000 36 H 7.805773 8.861835 8.518075 5.285655 5.201922 37 H 9.093303 8.518685 9.254977 5.684069 6.805453 38 H 11.009695 9.277780 10.904846 7.065639 8.938838 39 H 9.467695 7.466563 9.520818 5.037308 8.088519 40 H 7.143594 6.520171 7.581389 2.783077 5.628328 41 H 3.371842 5.124862 4.128266 3.185749 4.516330 42 H 3.388286 7.773708 4.646234 6.937074 6.028484 43 H 2.134549 7.863563 3.942384 6.556769 4.534119 44 H 2.799707 5.165082 2.694303 3.631148 2.580013 45 H 4.099138 4.604482 3.798622 2.526099 3.094589 46 H 4.288500 7.319814 6.177252 2.624044 3.062932 47 H 4.442077 8.545878 6.759360 3.893950 2.514804 48 H 3.111721 7.776588 5.647149 3.725484 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709138 2.464188 0.000000 39 H 6.294403 4.960135 4.302289 0.000000 40 H 4.753685 4.298188 4.959725 2.479197 0.000000 41 H 8.257291 8.866609 10.172114 7.449939 5.536359 42 H 11.070714 12.230980 13.937729 11.671654 9.565977 43 H 9.655843 11.097097 13.091924 11.581332 9.260935 44 H 5.955721 7.009105 8.973018 8.261378 6.070430 45 H 4.829075 5.474609 7.277574 6.600996 4.538311 46 H 5.804383 6.861026 8.438280 6.353416 4.009261 47 H 5.388510 6.968886 8.867540 7.527526 5.133037 48 H 6.710705 8.105462 9.918230 8.070868 5.680700 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484837 5.966565 4.506736 0.000000 45 H 4.552394 7.169208 6.066718 1.778069 0.000000 46 H 3.522715 6.479646 6.126799 4.755429 4.377637 47 H 4.895991 6.910689 6.020167 4.915371 4.848564 48 H 3.518284 5.183631 4.622051 4.442281 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925901521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000013 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2398 2203. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000140 -0.000002999 -0.000001271 2 9 -0.000000942 -0.000001314 -0.000000195 3 9 0.000001084 0.000002868 0.000000887 4 8 0.000000397 0.000000843 0.000000202 5 7 -0.000001956 0.000000724 0.000000729 6 7 -0.000001997 0.000001363 0.000001283 7 7 -0.000002830 0.000001905 0.000001605 8 7 0.000000548 -0.000000830 -0.000000560 9 7 0.000001285 0.000001242 0.000000157 10 6 -0.000002726 0.000002460 0.000001684 11 6 -0.000002437 0.000001466 0.000001306 12 6 -0.000001567 -0.000000429 0.000000240 13 6 -0.000000087 0.000000028 -0.000000115 14 6 0.000000441 -0.000001204 -0.000000604 15 6 0.000001959 -0.000000828 -0.000000848 16 6 0.000000459 -0.000001462 -0.000000923 17 6 0.000000201 -0.000002619 -0.000001153 18 6 0.000000434 -0.000001598 -0.000000535 19 6 0.000001274 0.000000677 0.000000126 20 6 0.000000709 -0.000000940 -0.000000567 21 6 0.000000217 -0.000001436 -0.000000790 22 6 0.000000410 -0.000000929 -0.000000459 23 6 0.000000841 0.000000272 -0.000000248 24 6 0.000001476 0.000000692 -0.000000011 25 6 0.000000947 0.000000306 -0.000000246 26 6 -0.000000168 0.000000408 0.000000320 27 6 0.000000552 0.000001523 0.000000396 28 6 0.000000441 0.000001905 0.000000633 29 6 0.000000046 0.000001143 0.000000520 30 6 -0.000000393 0.000000084 0.000000087 31 6 -0.000000464 -0.000000286 0.000000064 32 1 -0.000002864 0.000002928 0.000001985 33 1 -0.000002620 0.000000749 0.000001057 34 1 0.000000528 0.000000528 0.000000137 35 1 0.000000139 -0.000001729 -0.000000754 36 1 0.000000038 -0.000003270 -0.000001390 37 1 -0.000000279 -0.000002297 -0.000000886 38 1 0.000000065 -0.000001314 -0.000000566 39 1 0.000001827 0.000001585 0.000000153 40 1 0.000001519 0.000000590 -0.000000202 41 1 0.000000904 0.000002003 0.000000589 42 1 0.000000111 0.000001500 0.000000603 43 1 -0.000000776 -0.000000474 0.000000037 44 1 -0.000001842 -0.000000829 0.000000084 45 1 -0.000001450 -0.000000578 0.000000219 46 1 0.000002226 -0.000000209 -0.000000725 47 1 0.000002247 -0.000001635 -0.000001303 48 1 0.000001931 -0.000000581 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003270 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000056 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 72 161 DE= -5.05D-11 DEPred=-6.50D-12 R= 7.76D+00 Trust test= 7.76D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00212 0.00321 0.00433 0.00563 0.00732 Eigenvalues --- 0.00819 0.00967 0.01155 0.01591 0.01667 Eigenvalues --- 0.01791 0.01872 0.01961 0.02053 0.02112 Eigenvalues --- 0.02145 0.02151 0.02163 0.02184 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02258 Eigenvalues --- 0.02269 0.02280 0.02306 0.02417 0.02487 Eigenvalues --- 0.02507 0.03117 0.03607 0.04511 0.04750 Eigenvalues --- 0.05069 0.05353 0.05492 0.05552 0.05633 Eigenvalues --- 0.05671 0.06062 0.06833 0.07141 0.08058 Eigenvalues --- 0.08403 0.08628 0.08952 0.09436 0.12771 Eigenvalues --- 0.14742 0.15423 0.15779 0.15892 0.15951 Eigenvalues --- 0.15971 0.15978 0.15995 0.16004 0.16010 Eigenvalues --- 0.16022 0.16063 0.16447 0.17729 0.18242 Eigenvalues --- 0.19217 0.20115 0.21678 0.21974 0.22166 Eigenvalues --- 0.22579 0.22866 0.23029 0.23622 0.23863 Eigenvalues --- 0.24383 0.24504 0.24697 0.24961 0.25008 Eigenvalues --- 0.25111 0.25328 0.25943 0.26519 0.28394 Eigenvalues --- 0.29297 0.30133 0.30654 0.30903 0.32646 Eigenvalues --- 0.33436 0.34128 0.34473 0.34559 0.34645 Eigenvalues --- 0.34718 0.34877 0.35114 0.35318 0.35442 Eigenvalues --- 0.35489 0.35508 0.35551 0.35593 0.35767 Eigenvalues --- 0.35993 0.36034 0.36166 0.37212 0.38325 Eigenvalues --- 0.38364 0.39678 0.40788 0.42491 0.42953 Eigenvalues --- 0.43101 0.43635 0.45596 0.45780 0.45883 Eigenvalues --- 0.46715 0.47168 0.47436 0.47624 0.48038 Eigenvalues --- 0.48171 0.49791 0.50700 0.52065 0.53435 Eigenvalues --- 0.54118 0.54923 0.56054 0.58407 0.60427 Eigenvalues --- 0.66277 0.69004 1.30210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.54855948D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12334760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.355957D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947534 6.664972 2 9 0 -2.011434 10.803164 2.889716 3 9 0 2.350521 9.529335 -0.057320 4 8 0 1.107023 8.410683 4.442312 5 7 0 1.134138 11.170771 5.057473 6 7 0 2.182763 10.901517 5.860788 7 7 0 2.701592 12.555786 4.412618 8 7 0 -0.483076 7.355948 6.490680 9 7 0 3.712701 4.224901 12.039299 10 6 0 3.095460 11.756191 5.439160 11 6 0 1.462062 12.153112 4.199056 12 6 0 -0.086755 10.392969 5.137944 13 6 0 -0.044986 9.172822 4.182738 14 6 0 -1.330251 8.307985 4.366146 15 6 0 -1.303600 7.079404 3.446990 16 6 0 -1.463265 7.860868 5.798776 17 6 0 -2.194697 7.255977 8.035856 18 6 0 -0.876004 7.013150 7.769684 19 6 0 2.938082 4.698206 11.320448 20 6 0 0.107469 6.424421 8.696817 21 6 0 -0.142993 6.371976 10.074298 22 6 0 0.779604 5.803761 10.938390 23 6 0 1.975763 5.285700 10.427639 24 6 0 2.242396 5.340186 9.055299 25 6 0 1.310165 5.907490 8.199262 26 6 0 0.061125 9.664452 2.744142 27 6 0 1.175341 9.353116 1.965870 28 6 0 1.265913 9.842406 0.671860 29 6 0 0.286739 10.640932 0.103436 30 6 0 -0.829754 10.957571 0.870874 31 6 0 -0.920160 10.467492 2.162852 32 1 0 4.075916 11.808995 5.890727 33 1 0 0.774327 12.537261 3.458027 34 1 0 0.973662 7.975162 5.303819 35 1 0 -2.195495 8.928287 4.118792 36 1 0 -2.751210 7.051488 8.938417 37 1 0 -1.057083 6.792527 10.479357 38 1 0 0.584398 5.766294 12.004024 39 1 0 3.171380 4.937423 8.667831 40 1 0 1.505800 5.947180 7.133997 41 1 0 1.965634 8.736289 2.373685 42 1 0 0.400116 11.002535 -0.911409 43 1 0 -1.629012 11.578389 0.483645 44 1 0 -0.935044 11.038170 4.903733 45 1 0 -0.171277 10.052955 6.171622 46 1 0 -0.415686 6.478947 3.655582 47 1 0 -2.191480 6.465242 3.611222 48 1 0 -1.283138 7.386038 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455296 3.837829 5.507723 2.827940 0.000000 6 N 5.987663 5.140840 6.077420 3.061625 1.348120 7 N 7.641809 5.253906 5.409529 4.441330 2.188839 8 N 2.555507 5.214030 7.458498 2.799410 4.384329 9 N 9.343823 12.639388 13.278583 9.056740 10.180373 10 C 7.260442 5.786908 5.977050 4.017464 2.082112 11 C 6.584014 3.949925 5.078415 3.767094 1.345142 12 C 4.072473 2.987839 5.803185 2.416293 1.449838 13 C 4.022177 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882757 2.440625 3.840142 15 C 3.723282 3.831184 5.624496 2.928152 5.027475 16 C 1.734116 4.173754 7.184888 2.957816 4.272177 17 C 1.716956 6.252909 9.556499 5.014804 5.939488 18 C 2.539531 6.282316 8.831968 4.117876 5.355612 19 C 8.188708 11.525861 12.374921 8.027704 9.185487 20 C 3.984514 7.575326 9.555454 4.800537 6.068502 21 C 4.696659 8.645503 10.901203 6.118671 7.058897 22 C 6.071681 9.877503 11.715517 7.007302 7.969672 23 C 6.755360 10.156792 11.317387 6.807670 8.011309 24 C 6.293535 9.271117 10.029980 5.656560 7.155877 25 C 4.977568 7.949334 9.075861 4.519061 6.132206 26 C 5.240835 2.369252 3.620467 2.355763 2.961731 27 C 6.417437 3.621003 2.346359 2.650587 3.586583 28 C 7.575754 4.072216 1.343909 4.036259 4.584269 29 C 7.801876 3.615422 2.349614 4.946991 5.053840 30 C 6.868977 2.344341 3.607707 4.795093 4.629249 31 C 5.549114 1.353472 4.062838 3.679113 3.618504 32 H 8.065815 6.861020 6.599478 4.739278 3.123412 33 H 6.731870 3.330245 4.887706 4.255368 2.134242 34 H 4.165477 4.768258 5.749174 0.974504 3.209105 35 H 2.834440 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156055 10.634410 6.078515 6.864848 37 H 4.417724 8.637051 11.407167 6.614205 7.305293 38 H 6.771091 10.732149 12.757574 8.027791 8.818456 39 H 7.120634 9.729084 9.893823 5.846376 7.485965 40 H 4.918537 7.346116 8.078393 3.670563 5.633470 41 H 6.582491 4.511688 2.585894 2.263282 3.717634 42 H 8.834335 4.505982 2.589182 5.989970 6.016199 43 H 7.291884 2.556638 4.508652 5.761188 5.359203 44 H 4.094729 2.295672 6.138695 3.359560 2.079118 45 H 3.531315 3.836652 6.740428 2.705850 2.048157 46 H 4.207402 4.672453 5.544584 2.582477 5.136192 47 H 3.481077 4.401199 6.593682 3.918619 5.940823 48 H 4.619248 3.528193 4.881580 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441954 0.000000 9 N 9.224527 11.339852 7.628576 0.000000 10 C 1.319566 1.359512 5.768341 10.033103 0.000000 11 C 2.201648 1.320678 5.661085 11.375030 2.088874 12 C 2.435536 3.602604 3.348203 10.005480 3.474997 13 C 3.281327 4.363597 2.969773 10.016371 4.256148 14 C 4.615369 5.856767 2.477443 10.048891 5.712128 15 C 5.708739 6.853084 3.164456 10.350808 6.722560 16 C 4.747938 6.427264 1.301709 8.885663 6.007067 17 C 6.097789 8.074000 2.308075 7.753214 7.414885 18 C 5.302767 7.402020 1.381215 6.860040 6.610622 19 C 8.298160 10.464971 6.488034 1.157928 9.188552 20 C 5.691598 7.916910 2.466481 5.385886 6.925908 21 C 6.609050 8.853575 3.731779 4.830894 7.807807 22 C 7.330621 9.584862 4.877066 3.508256 8.428294 23 C 7.241296 9.463691 5.082466 2.596092 8.246569 24 C 6.413802 8.592452 4.250737 3.508548 7.414128 25 C 5.583027 7.776540 2.869320 4.832098 6.709154 26 C 3.968017 4.256253 4.434173 11.372012 4.565708 27 C 4.310781 4.309654 5.216601 11.584936 4.639545 28 C 5.374691 4.839099 6.565067 12.913628 5.453161 29 C 6.067118 5.297852 7.223616 13.977392 6.132102 30 C 5.829035 5.250586 6.683868 13.809289 6.075718 31 C 4.846776 4.747579 5.348162 12.568912 5.340426 32 H 2.099629 2.152039 6.401092 9.770124 1.080738 33 H 3.229956 2.150800 6.133845 12.303154 3.150019 34 H 3.214917 4.976152 1.978422 8.181289 4.337802 35 H 5.108554 6.101355 3.321217 10.943631 6.142851 36 H 6.974139 8.972915 3.350902 7.706310 8.280253 37 H 6.979368 9.173228 4.068965 5.637106 8.202754 38 H 8.164841 10.402363 5.836392 3.487609 9.234811 39 H 6.665378 8.738821 4.893291 3.488196 7.544911 40 H 5.159921 7.246343 2.520736 5.647889 6.256525 41 H 4.110382 4.391746 4.985095 10.808744 4.448983 42 H 7.003620 6.004552 8.298708 14.987674 6.939929 43 H 6.625817 5.928428 7.431463 14.701728 6.849042 44 H 3.264254 3.971079 4.035026 10.905892 4.128826 45 H 2.521543 4.196622 2.733654 9.136801 3.756207 46 H 5.583368 6.871571 2.968409 9.613064 6.584725 47 H 6.623827 7.853605 3.464575 10.531427 7.699821 48 H 6.029619 6.830795 4.169453 11.308849 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827264 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956859 2.518793 1.506664 2.483360 17 C 7.216291 4.762565 4.810620 3.914175 4.677919 18 C 6.680954 4.355703 4.268601 3.669743 4.344297 19 C 10.414821 8.933271 8.936878 8.922528 9.254908 20 C 7.408284 5.334105 5.287141 4.936554 5.475473 21 C 8.397392 6.367035 6.524172 6.143347 6.765255 22 C 9.284322 7.446917 7.594034 7.342821 7.879599 23 C 9.285498 7.636691 7.628364 7.536951 7.918400 24 C 8.402855 6.804501 6.607803 6.599985 6.859453 25 C 7.418390 5.607368 5.350821 5.237074 5.548805 26 C 3.205124 2.506570 1.523981 2.531171 3.006484 27 C 3.592952 3.568787 2.536968 3.623756 3.675409 28 C 4.221249 4.698802 3.806976 4.768884 4.683794 29 C 4.521302 5.054430 4.348114 5.121327 5.137414 30 C 4.214088 4.367919 3.843128 4.414491 4.679859 31 C 3.558430 3.090516 2.553828 3.112257 3.643511 32 H 3.132475 4.460902 5.181551 6.618765 7.568360 33 H 1.081515 2.856847 3.537786 4.810478 5.840044 34 H 4.349057 2.645333 1.931024 2.509585 3.071827 35 H 4.876849 2.762381 2.165311 1.092980 2.159899 36 H 8.138782 5.719126 5.868576 4.950109 5.679095 37 H 8.632737 6.514247 6.807170 6.304173 7.042532 38 H 10.123204 8.306601 8.554126 8.274253 8.860679 39 H 8.657822 7.269011 6.956987 7.080245 7.202132 40 H 6.865084 5.126938 4.638925 4.612763 4.771653 41 H 3.906435 3.820735 2.739676 3.875074 3.819050 42 H 5.344942 6.099450 5.431050 6.173115 6.106493 43 H 4.867168 5.044430 4.688196 5.085136 5.397052 44 H 2.736016 1.091208 2.188963 2.810534 4.234355 45 H 3.312019 1.091441 2.178588 2.765481 4.189008 46 H 6.001454 4.198233 2.769887 2.164881 1.091995 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788089 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319570 6.777484 27 C 4.886739 7.252577 6.585417 10.596395 7.417766 28 C 6.136789 8.537791 7.935465 11.943675 8.799122 29 C 6.574814 8.974338 8.560616 12.967922 9.573782 30 C 5.854496 8.179354 7.946961 12.750288 9.092482 31 C 4.506595 6.813989 6.585666 11.490529 7.752106 32 H 6.802845 8.040655 7.145077 9.018861 7.253713 33 H 5.688109 7.593654 7.199291 11.311512 8.078146 34 H 2.489310 4.244968 3.229122 7.127217 3.829821 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818110 2.734895 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180519 6.337264 9.863891 6.984233 42 H 7.639951 10.041081 9.638727 13.993005 10.647196 43 H 6.488301 8.720042 8.631037 13.624668 9.850632 44 H 3.342959 5.069705 4.941453 9.816848 6.063086 45 H 2.571672 3.923351 3.505832 8.053066 4.429511 46 H 2.756884 4.791185 4.174099 8.553886 5.068600 47 H 2.695081 4.494737 4.395849 9.426929 5.581228 48 H 3.437677 5.711747 5.399168 10.229303 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086630 9.048504 7.955371 6.740415 27 C 8.739096 9.657155 9.422636 8.215973 7.123600 28 C 10.121005 11.043043 10.790861 9.565853 8.493956 29 C 10.854803 11.875916 11.752467 10.585762 9.433731 30 C 10.305452 11.423952 11.461798 10.391243 9.153570 31 C 8.942495 10.082145 10.175659 9.154062 7.887091 32 H 8.053734 8.509254 8.218733 7.431137 6.914222 33 H 9.089954 10.064586 10.129367 9.234856 8.168249 34 H 5.155055 6.041609 5.872899 4.756720 3.573806 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130200 8.762011 7.500271 6.509154 42 H 11.934103 12.945617 12.796049 11.609972 10.478168 43 H 11.013429 12.183983 12.307532 11.286107 10.016416 44 H 7.009669 8.170443 8.489832 7.732959 6.498104 45 H 5.364819 6.456152 6.741675 6.029229 4.846738 46 H 6.425396 7.411065 7.280358 6.125285 4.893888 47 H 6.780586 7.934248 8.075938 7.110765 5.798509 48 H 7.825679 8.926522 8.915931 7.805360 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533408 5.463440 6.245011 7.015339 7.070322 33 H 3.044884 3.539227 3.907253 3.884210 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287376 8.326566 9.605335 10.008503 9.167046 37 H 8.326578 9.166232 10.530199 11.147907 10.474838 38 H 10.060560 10.676097 12.062218 12.863697 12.365121 39 H 8.191983 8.270356 9.572106 10.686442 10.632206 40 H 5.930937 6.198317 7.549141 8.540855 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457248 4.471187 5.688342 6.113787 5.417551 46 H 3.347464 3.694230 4.800336 5.516635 5.290003 47 H 4.007618 4.731013 5.656735 5.990202 5.435515 48 H 2.667858 3.178201 3.938755 4.281078 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376320 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966559 4.925386 0.000000 35 H 2.796664 7.125225 4.720291 3.515152 0.000000 36 H 7.805774 8.861825 8.518086 5.285656 5.201921 37 H 9.093315 8.518695 9.255005 5.684079 6.805457 38 H 11.009706 9.277787 10.904868 7.065648 8.938842 39 H 9.467688 7.466525 9.520791 5.037301 8.088516 40 H 7.143582 6.520129 7.581357 2.783062 5.628325 41 H 3.371842 5.124880 4.128244 3.185750 4.516332 42 H 3.388286 7.773734 4.646223 6.937074 6.028484 43 H 2.134549 7.863582 3.942387 6.556770 4.534119 44 H 2.799701 5.165080 2.694307 3.631150 2.580015 45 H 4.099135 4.604479 3.798624 2.526102 3.094584 46 H 4.288499 7.319820 6.177243 2.624049 3.062932 47 H 4.442075 8.545881 6.759356 3.893953 2.514804 48 H 3.111718 7.776596 5.647140 3.725486 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257292 8.866620 10.172124 7.449931 5.536347 42 H 11.070714 12.230992 13.937740 11.671646 9.565966 43 H 9.655844 11.097110 13.091935 11.581325 9.260925 44 H 5.955734 7.009135 8.973044 8.261372 6.070418 45 H 4.829080 5.474635 7.277597 6.600991 4.538297 46 H 5.804380 6.861023 8.438277 6.353422 4.009270 47 H 5.388505 6.968878 8.867534 7.527535 5.133050 48 H 6.710702 8.105460 9.918229 8.070872 5.680705 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506729 0.000000 45 H 4.552398 7.169207 6.066715 1.778070 0.000000 46 H 3.522717 6.479645 6.126798 4.755432 4.377640 47 H 4.895993 6.910687 6.020165 4.915373 4.848563 48 H 3.518285 5.183628 4.622047 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924207805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000012 -0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2121. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 124. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2591 2473. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000030 -0.000002900 -0.000001209 2 9 -0.000001043 -0.000001313 -0.000000297 3 9 0.000000972 0.000002911 0.000000934 4 8 0.000000461 0.000000871 0.000000249 5 7 -0.000002070 0.000000823 0.000000880 6 7 -0.000002055 0.000001383 0.000001136 7 7 -0.000003085 0.000002321 0.000001754 8 7 0.000000641 -0.000000976 -0.000000449 9 7 0.000001261 0.000001250 0.000000125 10 6 -0.000002515 0.000002092 0.000001655 11 6 -0.000002547 0.000001045 0.000001116 12 6 -0.000001313 -0.000000179 0.000000313 13 6 -0.000000076 -0.000000067 0.000000163 14 6 0.000000615 -0.000001025 -0.000000617 15 6 0.000001759 -0.000000907 -0.000000904 16 6 0.000000408 -0.000001590 -0.000000616 17 6 0.000000196 -0.000002656 -0.000001128 18 6 0.000000479 -0.000001432 -0.000000931 19 6 0.000001207 0.000000754 0.000000063 20 6 0.000000548 -0.000000898 -0.000000571 21 6 0.000000180 -0.000001427 -0.000000587 22 6 0.000000250 -0.000000808 -0.000000438 23 6 0.000000989 0.000000186 -0.000000212 24 6 0.000001305 0.000000767 -0.000000268 25 6 0.000001363 0.000000081 -0.000000273 26 6 0.000000088 0.000000375 0.000000082 27 6 0.000000502 0.000001437 0.000000487 28 6 0.000000596 0.000001808 0.000000576 29 6 0.000000093 0.000001196 0.000000449 30 6 -0.000000452 0.000000107 0.000000203 31 6 -0.000000499 -0.000000226 -0.000000064 32 1 -0.000002761 0.000002937 0.000002016 33 1 -0.000002539 0.000000842 0.000001094 34 1 0.000000466 0.000000578 0.000000049 35 1 0.000000098 -0.000001748 -0.000000760 36 1 0.000000020 -0.000003306 -0.000001354 37 1 -0.000000261 -0.000002253 -0.000000836 38 1 0.000000043 -0.000001270 -0.000000507 39 1 0.000001853 0.000001547 0.000000128 40 1 0.000001536 0.000000547 -0.000000170 41 1 0.000000824 0.000002043 0.000000604 42 1 0.000000128 0.000001502 0.000000582 43 1 -0.000000834 -0.000000455 0.000000046 44 1 -0.000001863 -0.000000950 0.000000191 45 1 -0.000001497 -0.000000573 0.000000158 46 1 0.000002292 -0.000000189 -0.000000704 47 1 0.000002312 -0.000001620 -0.000001319 48 1 0.000001957 -0.000000634 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000045 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 72 162 DE= 8.64D-12 DEPred=-8.36D-12 R=-1.03D+00 Trust test=-1.03D+00 RLast= 4.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00213 0.00321 0.00414 0.00565 0.00703 Eigenvalues --- 0.00757 0.00966 0.01152 0.01576 0.01667 Eigenvalues --- 0.01791 0.01873 0.01961 0.02054 0.02112 Eigenvalues --- 0.02144 0.02151 0.02162 0.02184 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02258 Eigenvalues --- 0.02269 0.02281 0.02306 0.02416 0.02487 Eigenvalues --- 0.02507 0.03089 0.03607 0.04509 0.04746 Eigenvalues --- 0.05058 0.05343 0.05500 0.05545 0.05636 Eigenvalues --- 0.05675 0.06055 0.06833 0.07139 0.08030 Eigenvalues --- 0.08404 0.08692 0.08954 0.09437 0.12752 Eigenvalues --- 0.14740 0.15429 0.15781 0.15893 0.15950 Eigenvalues --- 0.15973 0.15979 0.15995 0.16004 0.16010 Eigenvalues --- 0.16022 0.16069 0.16448 0.17726 0.18237 Eigenvalues --- 0.19200 0.20097 0.21668 0.21974 0.22177 Eigenvalues --- 0.22591 0.22875 0.23035 0.23622 0.23849 Eigenvalues --- 0.24384 0.24515 0.24698 0.24961 0.25008 Eigenvalues --- 0.25110 0.25328 0.25944 0.26509 0.28451 Eigenvalues --- 0.29302 0.30074 0.30620 0.30905 0.32644 Eigenvalues --- 0.33439 0.34121 0.34480 0.34560 0.34644 Eigenvalues --- 0.34721 0.34886 0.35122 0.35317 0.35443 Eigenvalues --- 0.35489 0.35505 0.35551 0.35593 0.35761 Eigenvalues --- 0.35989 0.36034 0.36167 0.37276 0.38315 Eigenvalues --- 0.38397 0.39679 0.40835 0.42507 0.42952 Eigenvalues --- 0.43177 0.43634 0.45592 0.45773 0.45876 Eigenvalues --- 0.46744 0.47175 0.47407 0.47626 0.48040 Eigenvalues --- 0.48187 0.49793 0.50715 0.52067 0.53438 Eigenvalues --- 0.54118 0.54922 0.56054 0.58451 0.60457 Eigenvalues --- 0.66298 0.69097 1.30221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.23243443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12690950D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001405 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 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3.14122 D30 0.94811 0.00000 0.00000 0.00001 0.00001 0.94812 D31 3.07511 0.00000 0.00000 0.00001 0.00001 3.07512 D32 -1.09245 0.00000 0.00000 0.00001 0.00001 -1.09245 D33 3.06872 0.00000 0.00000 0.00001 0.00001 3.06873 D34 -1.08746 0.00000 0.00000 0.00001 0.00001 -1.08745 D35 1.02816 0.00000 0.00000 0.00001 0.00001 1.02817 D36 -1.10932 0.00000 0.00000 0.00001 0.00001 -1.10931 D37 1.01769 -0.00000 0.00000 0.00001 0.00001 1.01770 D38 3.13331 0.00000 0.00000 0.00001 0.00001 3.13331 D39 -1.00990 -0.00000 0.00000 0.00000 0.00000 -1.00989 D40 1.11317 0.00000 0.00000 0.00000 0.00000 1.11317 D41 -3.10525 -0.00000 0.00000 0.00000 0.00000 -3.10524 D42 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D43 -1.00247 0.00000 0.00000 0.00000 0.00000 -1.00247 D44 1.06230 0.00000 0.00000 0.00000 0.00000 1.06230 D45 1.05325 -0.00000 0.00000 0.00000 0.00000 1.05325 D46 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10687 D47 -1.04210 -0.00000 0.00000 0.00000 0.00000 -1.04210 D48 -0.02084 0.00000 0.00000 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0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.849991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947539 6.664973 2 9 0 -2.011433 10.803161 2.889715 3 9 0 2.350529 9.529339 -0.057315 4 8 0 1.107026 8.410682 4.442314 5 7 0 1.134132 11.170776 5.057474 6 7 0 2.182767 10.901519 5.860775 7 7 0 2.701572 12.555803 4.412614 8 7 0 -0.483077 7.355942 6.490678 9 7 0 3.712698 4.224896 12.039298 10 6 0 3.095457 11.756201 5.439143 11 6 0 1.462043 12.153124 4.199060 12 6 0 -0.086756 10.392966 5.137949 13 6 0 -0.044984 9.172821 4.182741 14 6 0 -1.330248 8.307982 4.366145 15 6 0 -1.303594 7.079401 3.446989 16 6 0 -1.463265 7.860865 5.798775 17 6 0 -2.194697 7.255981 8.035857 18 6 0 -0.876005 7.013147 7.769683 19 6 0 2.938079 4.698201 11.320448 20 6 0 0.107468 6.424417 8.696816 21 6 0 -0.142985 6.371993 10.074299 22 6 0 0.779610 5.803778 10.938392 23 6 0 1.975761 5.285696 10.427638 24 6 0 2.242385 5.340162 9.055295 25 6 0 1.310154 5.907466 8.199258 26 6 0 0.061129 9.664453 2.744145 27 6 0 1.175346 9.353117 1.965874 28 6 0 1.265919 9.842409 0.671864 29 6 0 0.286746 10.640935 0.103439 30 6 0 -0.829749 10.957572 0.870876 31 6 0 -0.920157 10.467491 2.162853 32 1 0 4.075917 11.809004 5.890700 33 1 0 0.774297 12.537279 3.458043 34 1 0 0.973663 7.975159 5.303819 35 1 0 -2.195493 8.928283 4.118789 36 1 0 -2.751209 7.051493 8.938419 37 1 0 -1.057067 6.792561 10.479360 38 1 0 0.584413 5.766326 12.004028 39 1 0 3.171360 4.937383 8.667826 40 1 0 1.505781 5.947141 7.133991 41 1 0 1.965638 8.736292 2.373691 42 1 0 0.400125 11.002539 -0.911405 43 1 0 -1.629007 11.578389 0.483646 44 1 0 -0.935050 11.038162 4.903743 45 1 0 -0.171271 10.052949 6.171627 46 1 0 -0.415678 6.478946 3.655584 47 1 0 -2.191472 6.465237 3.611219 48 1 0 -1.283129 7.386034 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226027 4.800453 0.000000 5 N 5.455290 3.837824 5.507721 2.827944 0.000000 6 N 5.987666 5.140835 6.077401 3.061620 1.348120 7 N 7.641802 5.253893 5.409526 4.441338 2.188839 8 N 2.555508 5.214032 7.458498 2.799411 4.384336 9 N 9.343822 12.639387 13.278579 9.056737 10.180379 10 C 7.260443 5.786898 5.977029 4.017464 2.082112 11 C 6.584003 3.949914 5.078423 3.767105 1.345142 12 C 4.072465 2.987842 5.803186 2.416293 1.449838 13 C 4.022175 2.863013 4.882997 1.405475 2.479374 14 C 2.842633 2.978217 5.882756 2.440626 3.840142 15 C 3.723288 3.831185 5.624496 2.928151 5.027476 16 C 1.734116 4.173754 7.184888 2.957817 4.272179 17 C 1.716956 6.252907 9.556498 5.014804 5.939485 18 C 2.539531 6.282316 8.831966 4.117875 5.355614 19 C 8.188707 11.525860 12.374918 8.027701 9.185493 20 C 3.984513 7.575326 9.555452 4.800536 6.068507 21 C 4.696659 8.645496 10.901195 6.118663 7.058887 22 C 6.071681 9.877498 11.715509 7.007295 7.969665 23 C 6.755359 10.156792 11.317384 6.807668 8.011315 24 C 6.293535 9.271122 10.029983 5.656565 7.155897 25 C 4.977567 7.949340 9.075866 4.519068 6.132228 26 C 5.240833 2.369253 3.620467 2.355764 2.961728 27 C 6.417436 3.621004 2.346359 2.650586 3.586582 28 C 7.575754 4.072216 1.343909 4.036258 4.584266 29 C 7.801876 3.615422 2.349614 4.946991 5.053835 30 C 6.868976 2.344340 3.607707 4.795093 4.629243 31 C 5.549112 1.353472 4.062838 3.679113 3.618499 32 H 8.065819 6.861010 6.599448 4.739275 3.123412 33 H 6.731854 3.330233 4.887734 4.255384 2.134242 34 H 4.165477 4.768259 5.749173 0.974504 3.209112 35 H 2.834441 2.249371 6.202211 3.358453 4.122657 36 H 2.452821 7.156053 10.634409 6.078513 6.864845 37 H 4.417724 8.637039 11.407155 6.614193 7.305270 38 H 6.771091 10.732140 12.757563 8.027780 8.818440 39 H 7.120633 9.729094 9.893832 5.846387 7.485996 40 H 4.918536 7.346128 8.078404 3.670581 5.633507 41 H 6.582490 4.511688 2.585895 2.263281 3.717634 42 H 8.834334 4.505982 2.589182 5.989970 6.016194 43 H 7.291882 2.556637 4.508652 5.761188 5.359196 44 H 4.094711 2.295678 6.138703 3.359560 2.079118 45 H 3.531311 3.836660 6.740427 2.705846 2.048158 46 H 4.207408 4.672454 5.544584 2.582475 5.136192 47 H 3.481086 4.401201 6.593681 3.918618 5.940824 48 H 4.619254 3.528196 4.881579 3.307360 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480472 6.441964 0.000000 9 N 9.224539 11.339872 7.628575 0.000000 10 C 1.319566 1.359512 5.768354 10.033124 0.000000 11 C 2.201648 1.320678 5.661092 11.375042 2.088874 12 C 2.435536 3.602603 3.348203 10.005476 3.474997 13 C 3.281322 4.363598 2.969773 10.016368 4.256145 14 C 4.615369 5.856767 2.477442 10.048889 5.712127 15 C 5.708736 6.853085 3.164453 10.350804 6.722557 16 C 4.747945 6.427267 1.301709 8.885662 6.007073 17 C 6.097797 8.073999 2.308075 7.753214 7.414892 18 C 5.302778 7.402027 1.381215 6.860040 6.610634 19 C 8.298173 10.464990 6.488033 1.157928 9.188572 20 C 5.691611 7.916923 2.466480 5.385885 6.925924 21 C 6.609049 8.853570 3.731777 4.830894 7.807808 22 C 7.330622 9.584862 4.877064 3.508256 8.428299 23 C 7.241309 9.463709 5.082465 2.596092 8.246589 24 C 6.413830 8.592487 4.250738 3.508548 7.414165 25 C 5.583057 7.776574 2.869321 4.832098 6.709190 26 C 3.968006 4.256247 4.434174 11.372010 4.565695 27 C 4.310765 4.309652 5.216601 11.584933 4.639530 28 C 5.374674 4.839092 6.565066 12.913625 5.453142 29 C 6.067101 5.297838 7.223616 13.977390 6.132081 30 C 5.829022 5.250570 6.683869 13.809287 6.075699 31 C 4.846766 4.747567 5.348163 12.568910 5.340412 32 H 2.099629 2.152039 6.401107 9.770153 1.080738 33 H 3.229956 2.150799 6.133850 12.303164 3.150019 34 H 3.214921 4.976165 1.978423 8.181287 4.337810 35 H 5.108555 6.101351 3.321217 10.943629 6.142849 36 H 6.974146 8.972913 3.350902 7.706308 8.280259 37 H 6.979355 9.173209 4.068962 5.637106 8.202741 38 H 8.164833 10.402353 5.836389 3.487609 9.234806 39 H 6.665416 8.738871 4.893293 3.488195 7.544961 40 H 5.159966 7.246394 2.520740 5.647888 6.256576 41 H 4.110366 4.391751 4.985093 10.808740 4.448971 42 H 7.003602 6.004537 8.298708 14.987671 6.939906 43 H 6.625805 5.928409 7.431463 14.701726 6.849024 44 H 3.264256 3.971078 4.035020 10.905883 4.128827 45 H 2.521547 4.196622 2.733654 9.136793 3.756209 46 H 5.583363 6.871575 2.968404 9.613058 6.584722 47 H 6.623826 7.853605 3.464571 10.531422 7.699819 48 H 6.029613 6.830794 4.169451 11.308844 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827266 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956858 2.518793 1.506664 2.483360 17 C 7.216285 4.762558 4.810618 3.914175 4.677922 18 C 6.680956 4.355699 4.268599 3.669742 4.344296 19 C 10.414832 8.933267 8.936876 8.922526 9.254904 20 C 7.408290 5.334101 5.287139 4.936553 5.475471 21 C 8.397382 6.367020 6.524163 6.143344 6.765255 22 C 9.284315 7.446904 7.594026 7.342818 7.879598 23 C 9.285508 7.636687 7.628361 7.536949 7.918396 24 C 8.402881 6.804508 6.607807 6.599984 6.859447 25 C 7.418416 5.607377 5.350827 5.237075 5.548798 26 C 3.205125 2.506572 1.523982 2.531171 3.006485 27 C 3.592959 3.568788 2.536969 3.623756 3.675409 28 C 4.221254 4.698804 3.806976 4.768884 4.683794 29 C 4.521300 5.054432 4.348115 5.121327 5.137415 30 C 4.214080 4.367921 3.843129 4.414491 4.679861 31 C 3.558423 3.090519 2.553829 3.112258 3.643513 32 H 3.132476 4.460902 5.181546 6.618765 7.568356 33 H 1.081515 2.856847 3.537794 4.810479 5.840050 34 H 4.349069 2.645334 1.931024 2.509584 3.071824 35 H 4.876844 2.762382 2.165312 1.092980 2.159899 36 H 8.138774 5.719119 5.868574 4.950109 5.679099 37 H 8.632713 6.514223 6.807156 6.304168 7.042535 38 H 10.123189 8.306582 8.554115 8.274249 8.860680 39 H 8.657861 7.269026 6.956996 7.080246 7.202124 40 H 6.865126 5.126959 4.638940 4.612765 4.771644 41 H 3.906447 3.820735 2.739675 3.875073 3.819049 42 H 5.344939 6.099452 5.431051 6.173116 6.106494 43 H 4.867156 5.044433 4.688196 5.085136 5.397054 44 H 2.736014 1.091208 2.188963 2.810529 4.234353 45 H 3.312019 1.091441 2.178587 2.765484 4.189008 46 H 6.001458 4.198232 2.769886 2.164881 1.091995 47 H 6.785705 4.710392 3.502150 2.169638 1.092015 48 H 5.788091 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715929 3.024269 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400448 26 C 3.861020 6.236321 5.758791 10.319567 6.777483 27 C 4.886739 7.252576 6.585415 10.596392 7.417764 28 C 6.136789 8.537790 7.935464 11.943672 8.799121 29 C 6.574814 8.974337 8.560615 12.967919 9.573781 30 C 5.854497 8.179353 7.946960 12.750286 9.092481 31 C 4.506595 6.813987 6.585665 11.490528 7.752105 32 H 6.802853 8.040667 7.145093 9.018889 7.253734 33 H 5.688107 7.593643 7.199289 11.311520 8.078148 34 H 2.489310 4.244968 3.229121 7.127215 3.829820 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818106 2.734898 2.724664 4.588569 2.160819 38 H 6.861869 5.068422 4.649415 2.673559 3.405615 39 H 6.185302 5.879613 4.636445 2.673580 3.405811 40 H 3.776291 4.027401 2.685773 4.597581 2.150696 41 H 4.924932 7.180517 6.337262 9.863887 6.984230 42 H 7.639951 10.041080 9.638726 13.993002 10.647195 43 H 6.488301 8.720040 8.631036 13.624666 9.850631 44 H 3.342950 5.069689 4.941441 9.816839 6.063076 45 H 2.571673 3.923345 3.505828 8.053058 4.429506 46 H 2.756883 4.791188 4.174097 8.553881 5.068597 47 H 2.695081 4.494742 4.395848 9.426925 5.581226 48 H 3.437678 5.711750 5.399167 10.229298 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038229 9.086623 9.048502 7.955375 6.740421 27 C 8.739088 9.657147 9.422634 8.215977 7.123606 28 C 10.120997 11.043035 10.790858 9.565857 8.493961 29 C 10.854795 11.875909 11.752465 10.585766 9.433736 30 C 10.305445 11.423945 11.461796 10.391248 9.153575 31 C 8.942487 10.082138 10.175657 9.154066 7.887097 32 H 8.053741 8.509264 8.218760 7.431180 6.914264 33 H 9.089940 10.064576 10.129374 9.234880 8.168273 34 H 5.155048 6.041603 5.872898 4.756725 3.573814 35 H 6.798199 8.069743 8.394604 7.545758 6.169693 36 H 2.924855 4.245394 5.261183 5.279989 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326799 9.130192 8.762008 7.500275 6.509159 42 H 11.934095 12.945610 12.796047 11.609976 10.478172 43 H 11.013421 12.183976 12.307530 11.286112 10.016421 44 H 7.009647 8.170424 8.489823 7.732961 6.498107 45 H 5.364801 6.456135 6.741667 6.029232 4.846745 46 H 6.425395 7.411063 7.280353 6.125276 4.893880 47 H 6.780590 7.934250 8.075934 7.110755 5.798499 48 H 7.825679 8.926521 8.915927 7.805354 6.523527 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533393 5.463420 6.244985 7.015311 7.070300 33 H 3.044896 3.539250 3.907276 3.884223 3.429559 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065982 36 H 7.287375 8.326565 9.605334 10.008502 9.167045 37 H 8.326565 9.166219 10.530186 11.147895 10.474826 38 H 10.060550 10.676086 12.062207 12.863686 12.365111 39 H 8.191992 8.270366 9.572115 10.686451 10.632215 40 H 5.930951 6.198330 7.549154 8.540867 8.353785 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746510 3.990517 4.917611 4.969255 4.035047 45 H 3.457249 4.471185 5.688342 6.113788 5.417555 46 H 3.347465 3.694230 4.800337 5.516637 5.290004 47 H 4.007619 4.731012 5.656735 5.990204 5.435517 48 H 2.667859 3.178200 3.938755 4.281080 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376304 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966566 4.925401 0.000000 35 H 2.796664 7.125223 4.720285 3.515152 0.000000 36 H 7.805772 8.861837 8.518072 5.285654 5.201922 37 H 9.093303 8.518688 9.254976 5.684068 6.805453 38 H 11.009696 9.277788 10.904848 7.065639 8.938839 39 H 9.467697 7.466581 9.520828 5.037311 8.088519 40 H 7.143595 6.520185 7.581397 2.783080 5.628328 41 H 3.371842 5.124861 4.128270 3.185748 4.516330 42 H 3.388286 7.773704 4.646236 6.937074 6.028484 43 H 2.134549 7.863560 3.942382 6.556769 4.534118 44 H 2.799708 5.165082 2.694303 3.631148 2.580011 45 H 4.099139 4.604483 3.798622 2.526099 3.094590 46 H 4.288500 7.319815 6.177253 2.624043 3.062932 47 H 4.442077 8.545879 6.759360 3.893949 2.514804 48 H 3.111721 7.776587 5.647149 3.725483 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709138 2.464189 0.000000 39 H 6.294403 4.960136 4.302289 0.000000 40 H 4.753684 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866607 10.172113 7.449941 5.536360 42 H 11.070713 12.230980 13.937729 11.671655 9.565977 43 H 9.655843 11.097097 13.091925 11.581334 9.260936 44 H 5.955717 7.009103 8.973019 8.261382 6.070433 45 H 4.829074 5.474608 7.277575 6.601001 4.538315 46 H 5.804383 6.861025 8.438278 6.353411 4.009257 47 H 5.388512 6.968886 8.867539 7.527521 5.133033 48 H 6.710706 8.105461 9.918228 8.070864 5.680697 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484837 5.966566 4.506737 0.000000 45 H 4.552393 7.169209 6.066719 1.778069 0.000000 46 H 3.522716 6.479646 6.126800 4.755429 4.377637 47 H 4.895991 6.910688 6.020167 4.915370 4.848564 48 H 3.518283 5.183630 4.622050 4.442281 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924633570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000010 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1219 611. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000211 -0.000003034 -0.000001275 2 9 -0.000000891 -0.000001328 -0.000000222 3 9 0.000001120 0.000002860 0.000000843 4 8 0.000000384 0.000000820 0.000000200 5 7 -0.000001893 0.000000660 0.000000810 6 7 -0.000002091 0.000001445 0.000001203 7 7 -0.000002692 0.000001941 0.000001547 8 7 0.000000526 -0.000000762 -0.000000673 9 7 0.000001305 0.000001240 0.000000184 10 6 -0.000002803 0.000002454 0.000001745 11 6 -0.000002443 0.000001378 0.000001354 12 6 -0.000001597 -0.000000435 0.000000279 13 6 -0.000000118 0.000000100 -0.000000190 14 6 0.000000436 -0.000001217 -0.000000584 15 6 0.000001983 -0.000000815 -0.000000834 16 6 0.000000471 -0.000001455 -0.000000949 17 6 0.000000099 -0.000002626 -0.000001159 18 6 0.000000411 -0.000001602 -0.000000490 19 6 0.000000995 0.000000841 -0.000000142 20 6 0.000000720 -0.000000952 -0.000000545 21 6 0.000000241 -0.000001491 -0.000000685 22 6 0.000000596 -0.000001054 -0.000000543 23 6 0.000000930 0.000000224 -0.000000182 24 6 0.000001499 0.000000690 0.000000276 25 6 0.000001024 0.000000295 -0.000000242 26 6 -0.000000155 0.000000441 0.000000277 27 6 0.000000477 0.000001541 0.000000442 28 6 0.000000454 0.000001861 0.000000727 29 6 0.000000063 0.000001165 0.000000455 30 6 -0.000000443 0.000000096 0.000000120 31 6 -0.000000426 -0.000000344 0.000000195 32 1 -0.000002859 0.000002948 0.000001980 33 1 -0.000002631 0.000000738 0.000001005 34 1 0.000000533 0.000000530 0.000000152 35 1 0.000000151 -0.000001736 -0.000000751 36 1 0.000000036 -0.000003273 -0.000001377 37 1 -0.000000317 -0.000002314 -0.000000895 38 1 0.000000039 -0.000001333 -0.000000615 39 1 0.000001799 0.000001640 0.000000148 40 1 0.000001531 0.000000629 -0.000000237 41 1 0.000000897 0.000002011 0.000000568 42 1 0.000000108 0.000001507 0.000000578 43 1 -0.000000785 -0.000000462 0.000000018 44 1 -0.000001836 -0.000000829 0.000000070 45 1 -0.000001440 -0.000000552 0.000000190 46 1 0.000002213 -0.000000208 -0.000000737 47 1 0.000002242 -0.000001646 -0.000001302 48 1 0.000001927 -0.000000588 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000104 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 72 163 DE= 4.14D-11 DEPred=-7.85D-12 R=-5.27D+00 Trust test=-5.27D+00 RLast= 4.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00212 0.00321 0.00445 0.00564 0.00736 Eigenvalues --- 0.00913 0.00973 0.01179 0.01632 0.01667 Eigenvalues --- 0.01793 0.01872 0.01961 0.02054 0.02112 Eigenvalues --- 0.02144 0.02152 0.02163 0.02184 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02258 Eigenvalues --- 0.02269 0.02280 0.02306 0.02423 0.02490 Eigenvalues --- 0.02511 0.03155 0.03609 0.04516 0.04757 Eigenvalues --- 0.05098 0.05382 0.05488 0.05566 0.05635 Eigenvalues --- 0.05670 0.06075 0.06833 0.07141 0.08068 Eigenvalues --- 0.08402 0.08581 0.08950 0.09431 0.12785 Eigenvalues --- 0.14737 0.15421 0.15773 0.15892 0.15951 Eigenvalues --- 0.15970 0.15978 0.15995 0.16004 0.16009 Eigenvalues --- 0.16022 0.16064 0.16447 0.17735 0.18242 Eigenvalues --- 0.19229 0.20166 0.21692 0.21977 0.22157 Eigenvalues --- 0.22588 0.22869 0.23029 0.23621 0.23878 Eigenvalues --- 0.24390 0.24511 0.24698 0.24964 0.25009 Eigenvalues --- 0.25119 0.25334 0.25944 0.26538 0.28376 Eigenvalues --- 0.29294 0.30149 0.30654 0.30904 0.32660 Eigenvalues --- 0.33429 0.34122 0.34470 0.34559 0.34645 Eigenvalues --- 0.34720 0.34876 0.35100 0.35320 0.35438 Eigenvalues --- 0.35489 0.35507 0.35551 0.35593 0.35762 Eigenvalues --- 0.35992 0.36034 0.36166 0.37125 0.38341 Eigenvalues --- 0.38377 0.39683 0.40744 0.42497 0.42952 Eigenvalues --- 0.43082 0.43639 0.45591 0.45785 0.45887 Eigenvalues --- 0.46732 0.47168 0.47424 0.47626 0.48039 Eigenvalues --- 0.48178 0.49787 0.50711 0.52056 0.53426 Eigenvalues --- 0.54119 0.54928 0.56054 0.57679 0.60427 Eigenvalues --- 0.66172 0.68833 1.30214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.04283522D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11638243D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 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0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 -0.00000 -0.00000 -3.07922 D13 0.07110 -0.00000 0.00000 -0.00001 -0.00001 0.07109 D14 -1.57194 -0.00000 0.00000 -0.00002 -0.00002 -1.57196 D15 2.57306 -0.00000 0.00000 -0.00002 -0.00002 2.57304 D16 0.52042 -0.00000 0.00000 -0.00002 -0.00002 0.52041 D17 1.49294 -0.00000 0.00000 -0.00001 -0.00001 1.49293 D18 -0.64524 -0.00000 0.00000 -0.00001 -0.00001 -0.64525 D19 -2.69788 -0.00000 0.00000 -0.00001 -0.00001 -2.69789 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12765 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 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D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.675837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947528 6.664971 2 9 0 -2.011434 10.803167 2.889717 3 9 0 2.350515 9.529330 -0.057325 4 8 0 1.107021 8.410683 4.442310 5 7 0 1.134143 11.170768 5.057473 6 7 0 2.182762 10.901515 5.860795 7 7 0 2.701605 12.555775 4.412620 8 7 0 -0.483076 7.355953 6.490682 9 7 0 3.712704 4.224907 12.039300 10 6 0 3.095465 11.756185 5.439169 11 6 0 1.462075 12.153104 4.199052 12 6 0 -0.086754 10.392972 5.137942 13 6 0 -0.044987 9.172824 4.182737 14 6 0 -1.330253 8.307989 4.366147 15 6 0 -1.303606 7.079408 3.446991 16 6 0 -1.463266 7.860870 5.798777 17 6 0 -2.194699 7.255972 8.035854 18 6 0 -0.876005 7.013150 7.769685 19 6 0 2.938084 4.698210 11.320449 20 6 0 0.107470 6.424422 8.696817 21 6 0 -0.142999 6.371962 10.074296 22 6 0 0.779597 5.803748 10.938389 23 6 0 1.975765 5.285704 10.427639 24 6 0 2.242406 5.340206 9.055302 25 6 0 1.310173 5.907509 8.199265 26 6 0 0.061123 9.664453 2.744141 27 6 0 1.175338 9.353114 1.965868 28 6 0 1.265909 9.842403 0.671857 29 6 0 0.286735 10.640930 0.103433 30 6 0 -0.829757 10.957571 0.870873 31 6 0 -0.920161 10.467493 2.162852 32 1 0 4.075918 11.808987 5.890741 33 1 0 0.774345 12.537251 3.458017 34 1 0 0.973661 7.975165 5.303819 35 1 0 -2.195496 8.928292 4.118795 36 1 0 -2.751213 7.051480 8.938414 37 1 0 -1.057097 6.792499 10.479355 38 1 0 0.584386 5.766268 12.004021 39 1 0 3.171396 4.937456 8.667836 40 1 0 1.505814 5.947211 7.134001 41 1 0 1.965630 8.736286 2.373682 42 1 0 0.400111 11.002531 -0.911412 43 1 0 -1.629014 11.578389 0.483644 44 1 0 -0.935039 11.038176 4.903727 45 1 0 -0.171279 10.052960 6.171620 46 1 0 -0.415692 6.478950 3.655579 47 1 0 -2.191486 6.465246 3.611225 48 1 0 -1.283148 7.386042 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226025 4.800454 0.000000 5 N 5.455303 3.837831 5.507725 2.827938 0.000000 6 N 5.987665 5.140842 6.077432 3.061628 1.348120 7 N 7.641816 5.253913 5.409532 4.441325 2.188839 8 N 2.555507 5.214030 7.458498 2.799409 4.384325 9 N 9.343823 12.639388 13.278584 9.056741 10.180368 10 C 7.260446 5.786913 5.977062 4.017464 2.082111 11 C 6.584024 3.949931 5.078411 3.767088 1.345142 12 C 4.072481 2.987837 5.803185 2.416293 1.449839 13 C 4.022180 2.863011 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882757 2.440625 3.840141 15 C 3.723276 3.831182 5.624495 2.928153 5.027475 16 C 1.734116 4.173755 7.184887 2.957815 4.272176 17 C 1.716956 6.252912 9.556499 5.014805 5.939493 18 C 2.539531 6.282318 8.831968 4.117877 5.355612 19 C 8.188709 11.525861 12.374922 8.027704 9.185482 20 C 3.984514 7.575327 9.555454 4.800538 6.068500 21 C 4.696659 8.645508 10.901208 6.118677 7.058906 22 C 6.071681 9.877508 11.715522 7.007307 7.969679 23 C 6.755361 10.156792 11.317388 6.807670 8.011305 24 C 6.293536 9.271113 10.029975 5.656555 7.155861 25 C 4.977568 7.949330 9.075856 4.519055 6.132189 26 C 5.240837 2.369252 3.620467 2.355763 2.961733 27 C 6.417438 3.621003 2.346359 2.650587 3.586584 28 C 7.575755 4.072216 1.343909 4.036259 4.584271 29 C 7.801878 3.615422 2.349614 4.946991 5.053843 30 C 6.868979 2.344341 3.607707 4.795093 4.629252 31 C 5.549117 1.353472 4.062838 3.679113 3.618507 32 H 8.065816 6.861026 6.599495 4.739280 3.123412 33 H 6.731883 3.330252 4.887691 4.255358 2.134241 34 H 4.165477 4.768257 5.749175 0.974504 3.209100 35 H 2.834440 2.249370 6.202213 3.358453 4.122658 36 H 2.452819 7.156058 10.634411 6.078516 6.864855 37 H 4.417723 8.637061 11.407177 6.614215 7.305312 38 H 6.771090 10.732156 12.757582 8.027798 8.818469 39 H 7.120635 9.729077 9.893815 5.846367 7.485940 40 H 4.918538 7.346107 8.078382 3.670549 5.633441 41 H 6.582492 4.511687 2.585894 2.263283 3.717634 42 H 8.834336 4.505982 2.589182 5.989971 6.016202 43 H 7.291887 2.556639 4.508652 5.761188 5.359207 44 H 4.094743 2.295668 6.138691 3.359560 2.079119 45 H 3.531321 3.836648 6.740430 2.705853 2.048157 46 H 4.207398 4.672450 5.544581 2.582478 5.136191 47 H 3.481068 4.401199 6.593682 3.918619 5.940823 48 H 4.619242 3.528190 4.881580 3.307364 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480453 6.441947 0.000000 9 N 9.224518 11.339838 7.628577 0.000000 10 C 1.319566 1.359512 5.768334 10.033088 0.000000 11 C 2.201648 1.320678 5.661081 11.375022 2.088874 12 C 2.435536 3.602604 3.348202 10.005481 3.474997 13 C 3.281329 4.363597 2.969772 10.016372 4.256150 14 C 4.615369 5.856767 2.477444 10.048893 5.712128 15 C 5.708741 6.853084 3.164459 10.350813 6.722562 16 C 4.747935 6.427263 1.301709 8.885664 6.007064 17 C 6.097789 8.074004 2.308075 7.753215 7.414886 18 C 5.302763 7.402018 1.381215 6.860041 6.610617 19 C 8.298152 10.464958 6.488034 1.157928 9.188538 20 C 5.691592 7.916904 2.466481 5.385886 6.925899 21 C 6.609055 8.853582 3.731780 4.830893 7.807811 22 C 7.330624 9.584865 4.877067 3.508256 8.428296 23 C 7.241288 9.463680 5.082467 2.596092 8.246556 24 C 6.413781 8.592427 4.250737 3.508549 7.414102 25 C 5.583005 7.776516 2.869319 4.832098 6.709128 26 C 3.968023 4.256255 4.434173 11.372013 4.565714 27 C 4.310790 4.309655 5.216601 11.584937 4.639554 28 C 5.374702 4.839103 6.565066 12.913629 5.453173 29 C 6.067128 5.297860 7.223616 13.977393 6.132114 30 C 5.829043 5.250595 6.683868 13.809290 6.075729 31 C 4.846782 4.747586 5.348162 12.568912 5.340434 32 H 2.099629 2.152039 6.401083 9.770106 1.080738 33 H 3.229956 2.150800 6.133841 12.303147 3.150019 34 H 3.214914 4.976145 1.978421 8.181290 4.337797 35 H 5.108554 6.101358 3.321217 10.943631 6.142852 36 H 6.974140 8.972921 3.350902 7.706311 8.280254 37 H 6.979384 9.173248 4.068967 5.637105 8.202769 38 H 8.164851 10.402375 5.836393 3.487608 9.234820 39 H 6.665348 8.738784 4.893290 3.488196 7.544873 40 H 5.159887 7.246306 2.520734 5.647889 6.256486 41 H 4.110391 4.391744 4.985095 10.808746 4.448991 42 H 7.003631 6.004561 8.298708 14.987675 6.939942 43 H 6.625824 5.928439 7.431463 14.701729 6.849053 44 H 3.264252 3.971080 4.035030 10.905895 4.128825 45 H 2.521541 4.196621 2.733654 9.136804 3.756205 46 H 5.583370 6.871568 2.968414 9.613071 6.584726 47 H 6.623828 7.853605 3.464577 10.531430 7.699822 48 H 6.029624 6.830797 4.169456 11.308855 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518793 1.506664 2.483359 17 C 7.216298 4.762573 4.810623 3.914174 4.677915 18 C 6.680955 4.355707 4.268603 3.669744 4.344297 19 C 10.414813 8.933272 8.936879 8.922529 9.254912 20 C 7.408282 5.334107 5.287142 4.936555 5.475475 21 C 8.397402 6.367046 6.524178 6.143349 6.765255 22 C 9.284328 7.446927 7.594040 7.342823 7.879600 23 C 9.285492 7.636692 7.628365 7.536953 7.918403 24 C 8.402836 6.804494 6.607799 6.599985 6.859459 25 C 7.418371 5.607359 5.350816 5.237074 5.548811 26 C 3.205124 2.506570 1.523981 2.531171 3.006483 27 C 3.592948 3.568786 2.536968 3.623756 3.675408 28 C 4.221247 4.698802 3.806976 4.768884 4.683793 29 C 4.521304 5.054429 4.348114 5.121327 5.137412 30 C 4.214092 4.367918 3.843128 4.414490 4.679858 31 C 3.558433 3.090515 2.553828 3.112257 3.643510 32 H 3.132475 4.460902 5.181553 6.618766 7.568363 33 H 1.081515 2.856847 3.537781 4.810477 5.840039 34 H 4.349049 2.645333 1.931024 2.509585 3.071830 35 H 4.876851 2.762380 2.165311 1.092980 2.159899 36 H 8.138791 5.719135 5.868579 4.950108 5.679091 37 H 8.632758 6.514266 6.807181 6.304176 7.042530 38 H 10.123218 8.306615 8.554134 8.274256 8.860678 39 H 8.657792 7.268998 6.956980 7.080244 7.202140 40 H 6.865052 5.126920 4.638914 4.612761 4.771662 41 H 3.906428 3.820735 2.739677 3.875074 3.819050 42 H 5.344945 6.099450 5.431050 6.173115 6.106491 43 H 4.867174 5.044430 4.688195 5.085136 5.397050 44 H 2.736017 1.091208 2.188963 2.810536 4.234356 45 H 3.312020 1.091441 2.178588 2.765480 4.189008 46 H 6.001449 4.198234 2.769887 2.164881 1.091994 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239785 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539919 4.939366 3.765108 2.454999 2.421155 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758794 10.319570 6.777485 27 C 4.886738 7.252578 6.585418 10.596396 7.417767 28 C 6.136788 8.537792 7.935466 11.943676 8.799123 29 C 6.574813 8.974339 8.560617 12.967922 9.573783 30 C 5.854497 8.179356 7.946962 12.750289 9.092483 31 C 4.506595 6.813991 6.585667 11.490530 7.752106 32 H 6.802841 8.040653 7.145070 9.018844 7.253702 33 H 5.688110 7.593664 7.199293 11.311506 8.078145 34 H 2.489309 4.244969 3.229122 7.127218 3.829821 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734893 2.724664 4.588568 2.160818 38 H 6.861872 5.068420 4.649415 2.673558 3.405615 39 H 6.185300 5.879616 4.636445 2.673580 3.405811 40 H 3.776288 4.027405 2.685773 4.597581 2.150696 41 H 4.924932 7.180520 6.337265 9.863892 6.984233 42 H 7.639951 10.041082 9.638728 13.993006 10.647197 43 H 6.488302 8.720044 8.631038 13.624669 9.850633 44 H 3.342965 5.069717 4.941461 9.816852 6.063092 45 H 2.571673 3.923358 3.505837 8.053069 4.429515 46 H 2.756884 4.791184 4.174101 8.553892 5.068604 47 H 2.695079 4.494730 4.395847 9.426931 5.581228 48 H 3.437677 5.711744 5.399168 10.229308 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417265 2.791967 2.407345 1.386972 0.000000 26 C 8.038243 9.086635 9.048505 7.955366 6.740410 27 C 8.739102 9.657160 9.422637 8.215969 7.123595 28 C 10.121010 11.043048 10.790861 9.565849 8.493951 29 C 10.854809 11.875921 11.752468 10.585758 9.433726 30 C 10.305458 11.423957 11.461798 10.391239 9.153565 31 C 8.942500 10.082150 10.175660 9.154058 7.887086 32 H 8.053735 8.509252 8.218717 7.431106 6.914194 33 H 9.089965 10.064594 10.129362 9.234839 8.168232 34 H 5.155060 6.041613 5.872900 4.756716 3.573800 35 H 6.798203 8.069747 8.394605 7.545756 6.169691 36 H 2.924851 4.245392 5.261186 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409619 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326813 9.130206 8.762012 7.500267 6.509149 42 H 11.934108 12.945623 12.796050 11.609968 10.478163 43 H 11.013435 12.183989 12.307533 11.286104 10.016412 44 H 7.009684 8.170456 8.489837 7.732955 6.498099 45 H 5.364833 6.456164 6.741679 6.029224 4.846732 46 H 6.425398 7.411068 7.280364 6.125294 4.893897 47 H 6.780581 7.934245 8.075940 7.110772 5.798516 48 H 7.825679 8.926524 8.915935 7.805367 6.523538 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533416 5.463452 6.245026 7.015354 7.070335 33 H 3.044877 3.539214 3.907241 3.884202 3.429555 34 H 3.199745 3.616813 5.002705 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287378 8.326567 9.605336 10.008505 9.167048 37 H 8.326588 9.166241 10.530208 11.147917 10.474848 38 H 10.060568 10.676105 12.062226 12.863705 12.365129 39 H 8.191975 8.270348 9.572098 10.686434 10.632198 40 H 5.930926 6.198305 7.549131 8.540845 8.353764 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746502 3.990507 4.917598 4.969241 4.035034 45 H 3.457248 4.471188 5.688342 6.113786 5.417549 46 H 3.347462 3.694228 4.800333 5.516631 5.289999 47 H 4.007618 4.731013 5.656735 5.990202 5.435515 48 H 2.667858 3.178202 3.938755 4.281077 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376329 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966555 4.925377 0.000000 35 H 2.796665 7.125225 4.720293 3.515151 0.000000 36 H 7.805776 8.861823 8.518098 5.285656 5.201920 37 H 9.093325 8.518708 9.255028 5.684087 6.805460 38 H 11.009714 9.277793 10.904883 7.065654 8.938844 39 H 9.467680 7.466482 9.520763 5.037293 8.088515 40 H 7.143573 6.520088 7.581327 2.783047 5.628322 41 H 3.371842 5.124891 4.128229 3.185751 4.516332 42 H 3.388286 7.773752 4.646216 6.937075 6.028485 43 H 2.134549 7.863594 3.942391 6.556769 4.534120 44 H 2.799697 5.165079 2.694309 3.631150 2.580016 45 H 4.099133 4.604477 3.798625 2.526104 3.094580 46 H 4.288496 7.319823 6.177235 2.624053 3.062932 47 H 4.442075 8.545883 6.759354 3.893954 2.514804 48 H 3.111716 7.776603 5.647135 3.725490 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294410 4.960134 4.302288 0.000000 40 H 4.753693 4.298188 4.959724 2.479196 0.000000 41 H 8.257293 8.866630 10.172132 7.449923 5.536335 42 H 11.070715 12.231002 13.937748 11.671638 9.565956 43 H 9.655847 11.097120 13.091943 11.581317 9.260916 44 H 5.955748 7.009158 8.973062 8.261362 6.070405 45 H 4.829088 5.474656 7.277613 6.600980 4.538281 46 H 5.804377 6.861022 8.438279 6.353433 4.009283 47 H 5.388497 6.968869 8.867528 7.527546 5.133063 48 H 6.710697 8.105459 9.918229 8.070880 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966552 4.506725 0.000000 45 H 4.552400 7.169207 6.066712 1.778070 0.000000 46 H 3.522715 6.479640 6.126794 4.755433 4.377642 47 H 4.895993 6.910686 6.020164 4.915375 4.848562 48 H 3.518288 5.183626 4.622044 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923390931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000016 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2398 2203. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000018 -0.000002901 -0.000001207 2 9 -0.000001107 -0.000001296 -0.000000321 3 9 0.000000929 0.000002920 0.000000968 4 8 0.000000503 0.000000880 0.000000313 5 7 -0.000002317 0.000000781 0.000000906 6 7 -0.000001963 0.000001456 0.000001324 7 7 -0.000003197 0.000002265 0.000001954 8 7 0.000000701 -0.000000931 -0.000000575 9 7 0.000001273 0.000001229 0.000000128 10 6 -0.000002382 0.000002095 0.000001443 11 6 -0.000002440 0.000001040 0.000000946 12 6 -0.000001181 -0.000000136 0.000000291 13 6 -0.000000152 -0.000000169 0.000000288 14 6 0.000000699 -0.000000931 -0.000000546 15 6 0.000001653 -0.000000923 -0.000000921 16 6 0.000000275 -0.000001626 -0.000000574 17 6 0.000000142 -0.000002627 -0.000001078 18 6 0.000000449 -0.000001442 -0.000000911 19 6 0.000001163 0.000000804 0.000000019 20 6 0.000000511 -0.000000870 -0.000000532 21 6 0.000000143 -0.000001444 -0.000000532 22 6 0.000000144 -0.000000756 -0.000000445 23 6 0.000001073 0.000000123 -0.000000082 24 6 0.000001231 0.000000827 -0.000000428 25 6 0.000001529 0.000000036 -0.000000323 26 6 0.000000117 0.000000352 0.000000025 27 6 0.000000530 0.000001376 0.000000534 28 6 0.000000611 0.000001862 0.000000410 29 6 0.000000067 0.000001207 0.000000472 30 6 -0.000000400 0.000000092 0.000000236 31 6 -0.000000521 -0.000000171 -0.000000236 32 1 -0.000002789 0.000002922 0.000002038 33 1 -0.000002541 0.000000896 0.000001079 34 1 0.000000489 0.000000588 -0.000000004 35 1 0.000000106 -0.000001783 -0.000000750 36 1 0.000000039 -0.000003336 -0.000001347 37 1 -0.000000262 -0.000002257 -0.000000825 38 1 0.000000018 -0.000001275 -0.000000483 39 1 0.000001902 0.000001534 0.000000102 40 1 0.000001547 0.000000544 -0.000000167 41 1 0.000000832 0.000002030 0.000000642 42 1 0.000000139 0.000001485 0.000000611 43 1 -0.000000845 -0.000000464 0.000000070 44 1 -0.000001876 -0.000000985 0.000000252 45 1 -0.000001517 -0.000000578 0.000000161 46 1 0.000002316 -0.000000183 -0.000000697 47 1 0.000002359 -0.000001599 -0.000001338 48 1 0.000001978 -0.000000661 -0.000000890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000072 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 72 164 DE= -2.05D-11 DEPred=-3.68D-11 R= 5.57D-01 Trust test= 5.57D-01 RLast= 8.07D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00213 0.00321 0.00438 0.00566 0.00735 Eigenvalues --- 0.00859 0.00966 0.01173 0.01613 0.01667 Eigenvalues --- 0.01792 0.01872 0.01961 0.02055 0.02112 Eigenvalues --- 0.02143 0.02151 0.02163 0.02183 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02258 Eigenvalues --- 0.02269 0.02281 0.02306 0.02419 0.02489 Eigenvalues --- 0.02511 0.03127 0.03609 0.04514 0.04750 Eigenvalues --- 0.05082 0.05373 0.05487 0.05556 0.05638 Eigenvalues --- 0.05674 0.06067 0.06832 0.07140 0.08020 Eigenvalues --- 0.08404 0.08582 0.08950 0.09430 0.12759 Eigenvalues --- 0.14705 0.15411 0.15769 0.15893 0.15951 Eigenvalues --- 0.15971 0.15978 0.15995 0.16004 0.16009 Eigenvalues --- 0.16021 0.16066 0.16446 0.17731 0.18235 Eigenvalues --- 0.19139 0.20047 0.21699 0.21976 0.22164 Eigenvalues --- 0.22592 0.22880 0.23043 0.23616 0.23870 Eigenvalues --- 0.24390 0.24512 0.24697 0.24964 0.25002 Eigenvalues --- 0.25118 0.25334 0.25943 0.26542 0.28380 Eigenvalues --- 0.29294 0.30085 0.30569 0.30907 0.32664 Eigenvalues --- 0.33430 0.34101 0.34479 0.34559 0.34645 Eigenvalues --- 0.34723 0.34883 0.35097 0.35317 0.35445 Eigenvalues --- 0.35488 0.35505 0.35550 0.35593 0.35750 Eigenvalues --- 0.35995 0.36034 0.36167 0.37127 0.38272 Eigenvalues --- 0.38402 0.39688 0.40753 0.42484 0.42934 Eigenvalues --- 0.42986 0.43636 0.45580 0.45783 0.45881 Eigenvalues --- 0.46737 0.47171 0.47379 0.47626 0.48042 Eigenvalues --- 0.48171 0.49780 0.50733 0.52040 0.53408 Eigenvalues --- 0.54118 0.54906 0.56037 0.56382 0.60423 Eigenvalues --- 0.65998 0.68583 1.30224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.43252599D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12784559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 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1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.670492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947532 6.664973 2 9 0 -2.011433 10.803165 2.889715 3 9 0 2.350521 9.529331 -0.057319 4 8 0 1.107023 8.410683 4.442313 5 7 0 1.134138 11.170772 5.057474 6 7 0 2.182765 10.901517 5.860787 7 7 0 2.701592 12.555786 4.412616 8 7 0 -0.483077 7.355949 6.490680 9 7 0 3.712703 4.224903 12.039297 10 6 0 3.095462 11.756191 5.439157 11 6 0 1.462062 12.153112 4.199055 12 6 0 -0.086755 10.392970 5.137946 13 6 0 -0.044986 9.172823 4.182740 14 6 0 -1.330252 8.307987 4.366147 15 6 0 -1.303603 7.079406 3.446990 16 6 0 -1.463267 7.860869 5.798777 17 6 0 -2.194699 7.255975 8.035856 18 6 0 -0.876005 7.013149 7.769684 19 6 0 2.938083 4.698207 11.320447 20 6 0 0.107469 6.424420 8.696816 21 6 0 -0.142995 6.371971 10.074297 22 6 0 0.779602 5.803758 10.938389 23 6 0 1.975764 5.285701 10.427638 24 6 0 2.242399 5.340192 9.055298 25 6 0 1.310167 5.907495 8.199261 26 6 0 0.061125 9.664452 2.744143 27 6 0 1.175341 9.353114 1.965871 28 6 0 1.265914 9.842403 0.671861 29 6 0 0.286741 10.640930 0.103436 30 6 0 -0.829752 10.957570 0.870873 31 6 0 -0.920159 10.467492 2.162852 32 1 0 4.075918 11.808993 5.890723 33 1 0 0.774326 12.537262 3.458027 34 1 0 0.973661 7.975162 5.303820 35 1 0 -2.195495 8.928290 4.118793 36 1 0 -2.751212 7.051484 8.938416 37 1 0 -1.057087 6.792519 10.479357 38 1 0 0.584395 5.766287 12.004023 39 1 0 3.171384 4.937433 8.667831 40 1 0 1.505803 5.947189 7.133997 41 1 0 1.965633 8.736287 2.373688 42 1 0 0.400119 11.002532 -0.911409 43 1 0 -1.629009 11.578388 0.483644 44 1 0 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6.252912 9.556498 5.014804 5.939491 18 C 2.539531 6.282318 8.831966 4.117875 5.355613 19 C 8.188708 11.525861 12.374916 8.027701 9.185485 20 C 3.984514 7.575327 9.555451 4.800536 6.068502 21 C 4.696659 8.645505 10.901201 6.118670 7.058900 22 C 6.071681 9.877505 11.715515 7.007301 7.969674 23 C 6.755360 10.156792 11.317383 6.807667 8.011308 24 C 6.293535 9.271115 10.029974 5.656556 7.155872 25 C 4.977568 7.949333 9.075856 4.519057 6.132202 26 C 5.240836 2.369252 3.620467 2.355763 2.961731 27 C 6.417437 3.621003 2.346359 2.650586 3.586584 28 C 7.575755 4.072216 1.343909 4.036258 4.584270 29 C 7.801878 3.615422 2.349614 4.946991 5.053841 30 C 6.868980 2.344340 3.607707 4.795093 4.629249 31 C 5.549117 1.353472 4.062838 3.679113 3.618504 32 H 8.065819 6.861020 6.599475 4.739277 3.123412 33 H 6.731873 3.330244 4.887710 4.255369 2.134242 34 H 4.165477 4.768259 5.749174 0.974504 3.209106 35 H 2.834441 2.249371 6.202212 3.358453 4.122657 36 H 2.452820 7.156059 10.634410 6.078515 6.864852 37 H 4.417724 8.637055 11.407168 6.614206 7.305299 38 H 6.771090 10.732152 12.757573 8.027791 8.818459 39 H 7.120634 9.729082 9.893815 5.846371 7.485958 40 H 4.918538 7.346113 8.078386 3.670557 5.633463 41 H 6.582491 4.511688 2.585895 2.263281 3.717635 42 H 8.834337 4.505982 2.589182 5.989970 6.016199 43 H 7.291887 2.556638 4.508652 5.761188 5.359202 44 H 4.094730 2.295674 6.138697 3.359560 2.079119 45 H 3.531319 3.836655 6.740428 2.705850 2.048157 46 H 4.207401 4.672451 5.544581 2.582477 5.136191 47 H 3.481075 4.401199 6.593681 3.918619 5.940823 48 H 4.619247 3.528191 4.881579 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441954 0.000000 9 N 9.224525 11.339850 7.628576 0.000000 10 C 1.319566 1.359512 5.768342 10.033101 0.000000 11 C 2.201648 1.320678 5.661085 11.375028 2.088874 12 C 2.435536 3.602604 3.348202 10.005477 3.474997 13 C 3.281326 4.363597 2.969772 10.016368 4.256148 14 C 4.615369 5.856767 2.477443 10.048890 5.712127 15 C 5.708739 6.853083 3.164457 10.350809 6.722560 16 C 4.747940 6.427265 1.301709 8.885663 6.007068 17 C 6.097794 8.074003 2.308075 7.753214 7.414890 18 C 5.302770 7.402022 1.381215 6.860040 6.610624 19 C 8.298159 10.464970 6.488033 1.157928 9.188550 20 C 5.691600 7.916911 2.466481 5.385886 6.925909 21 C 6.609055 8.853579 3.731779 4.830894 7.807813 22 C 7.330625 9.584865 4.877066 3.508256 8.428298 23 C 7.241295 9.463690 5.082466 2.596092 8.246568 24 C 6.413797 8.592447 4.250737 3.508548 7.414124 25 C 5.583023 7.776536 2.869319 4.832098 6.709150 26 C 3.968016 4.256251 4.434173 11.372010 4.565706 27 C 4.310780 4.309653 5.216600 11.584932 4.639543 28 C 5.374690 4.839098 6.565065 12.913624 5.453159 29 C 6.067117 5.297850 7.223615 13.977389 6.132100 30 C 5.829034 5.250584 6.683868 13.809287 6.075716 31 C 4.846776 4.747577 5.348162 12.568910 5.340425 32 H 2.099629 2.152039 6.401093 9.770123 1.080738 33 H 3.229956 2.150799 6.133845 12.303153 3.150019 34 H 3.214918 4.976153 1.978421 8.181286 4.337803 35 H 5.108554 6.101354 3.321217 10.943630 6.142850 36 H 6.974144 8.972919 3.350902 7.706310 8.280258 37 H 6.979376 9.173236 4.068965 5.637106 8.202762 38 H 8.164846 10.402368 5.836392 3.487609 9.234818 39 H 6.665370 8.738813 4.893291 3.488196 7.544903 40 H 5.159913 7.246335 2.520735 5.647889 6.256516 41 H 4.110381 4.391746 4.985092 10.808739 4.448981 42 H 7.003619 6.004551 8.298707 14.987670 6.939926 43 H 6.625816 5.928426 7.431463 14.701726 6.849040 44 H 3.264254 3.971080 4.035024 10.905889 4.128827 45 H 2.521543 4.196622 2.733653 9.136798 3.756207 46 H 5.583368 6.871570 2.968409 9.613064 6.584724 47 H 6.623828 7.853604 3.464575 10.531427 7.699821 48 H 6.029620 6.830794 4.169454 11.308850 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518793 1.506664 2.483360 17 C 7.216293 4.762567 4.810621 3.914175 4.677918 18 C 6.680956 4.355703 4.268601 3.669743 4.344296 19 C 10.414819 8.933268 8.936876 8.922527 9.254908 20 C 7.408285 5.334104 5.287140 4.936554 5.475473 21 C 8.397396 6.367036 6.524172 6.143347 6.765254 22 C 9.284324 7.446918 7.594034 7.342821 7.879599 23 C 9.285497 7.636689 7.628361 7.536951 7.918400 24 C 8.402851 6.804496 6.607800 6.599983 6.859454 25 C 7.418386 5.607363 5.350818 5.237073 5.548806 26 C 3.205124 2.506571 1.523982 2.531171 3.006483 27 C 3.592952 3.568787 2.536969 3.623756 3.675408 28 C 4.221250 4.698803 3.806976 4.768884 4.683792 29 C 4.521302 5.054431 4.348115 5.121327 5.137412 30 C 4.214087 4.367920 3.843129 4.414491 4.679858 31 C 3.558429 3.090518 2.553829 3.112257 3.643510 32 H 3.132476 4.460902 5.181550 6.618765 7.568360 33 H 1.081515 2.856847 3.537787 4.810478 5.840043 34 H 4.349058 2.645333 1.931024 2.509585 3.071827 35 H 4.876847 2.762380 2.165311 1.092980 2.159899 36 H 8.138786 5.719129 5.868577 4.950109 5.679094 37 H 8.632743 6.514251 6.807171 6.304173 7.042532 38 H 10.123209 8.306603 8.554127 8.274253 8.860678 39 H 8.657815 7.269005 6.956983 7.080243 7.202134 40 H 6.865076 5.126931 4.638920 4.612761 4.771655 41 H 3.906436 3.820735 2.739676 3.875073 3.819049 42 H 5.344942 6.099452 5.431050 6.173115 6.106491 43 H 4.867166 5.044432 4.688196 5.085136 5.397050 44 H 2.736017 1.091208 2.188963 2.810532 4.234355 45 H 3.312020 1.091441 2.178587 2.765481 4.189008 46 H 6.001452 4.198233 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758792 10.319567 6.777483 27 C 4.886738 7.252577 6.585416 10.596391 7.417764 28 C 6.136789 8.537791 7.935464 11.943671 8.799120 29 C 6.574814 8.974339 8.560615 12.967918 9.573781 30 C 5.854497 8.179356 7.946961 12.750286 9.092481 31 C 4.506595 6.813991 6.585667 11.490528 7.752105 32 H 6.802846 8.040660 7.145080 9.018861 7.253715 33 H 5.688109 7.593657 7.199292 11.311510 8.078146 34 H 2.489309 4.244968 3.229121 7.127215 3.829819 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734895 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685773 4.597580 2.150696 41 H 4.924931 7.180518 6.337262 9.863886 6.984230 42 H 7.639951 10.041082 9.638727 13.993001 10.647195 43 H 6.488302 8.720044 8.631037 13.624666 9.850632 44 H 3.342958 5.069706 4.941452 9.816845 6.063084 45 H 2.571673 3.923354 3.505833 8.053063 4.429511 46 H 2.756884 4.791184 4.174099 8.553887 5.068601 47 H 2.695080 4.494735 4.395848 9.426929 5.581228 48 H 3.437678 5.711747 5.399168 10.229303 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086630 9.048502 7.955367 6.740412 27 C 8.739095 9.657154 9.422633 8.215968 7.123596 28 C 10.121004 11.043041 10.790857 9.565848 8.493952 29 C 10.854803 11.875915 11.752464 10.585757 9.433727 30 C 10.305453 11.423952 11.461796 10.391240 9.153567 31 C 8.942496 10.082146 10.175658 9.154059 7.887088 32 H 8.053740 8.509259 8.218734 7.431132 6.914218 33 H 9.089957 10.064588 10.129366 9.234853 8.168246 34 H 5.155055 6.041608 5.872897 4.756717 3.573802 35 H 6.798202 8.069746 8.394604 7.545756 6.169691 36 H 2.924852 4.245392 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326805 9.130198 8.762006 7.500265 6.509148 42 H 11.934103 12.945617 12.796046 11.609968 10.478163 43 H 11.013430 12.183984 12.307531 11.286104 10.016413 44 H 7.009669 8.170443 8.489829 7.732954 6.498099 45 H 5.364821 6.456152 6.741672 6.029224 4.846734 46 H 6.425396 7.411065 7.280359 6.125286 4.893890 47 H 6.780585 7.934247 8.075938 7.110766 5.798510 48 H 7.825679 8.926522 8.915931 7.805361 6.523533 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533406 5.463438 6.245008 7.015336 7.070320 33 H 3.044885 3.539229 3.907256 3.884212 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021726 4.065983 36 H 7.287378 8.326566 9.605336 10.008505 9.167048 37 H 8.326580 9.166233 10.530200 11.147909 10.474841 38 H 10.060561 10.676096 12.062217 12.863698 12.365123 39 H 8.191978 8.270350 9.572099 10.686436 10.632201 40 H 5.930932 6.198310 7.549135 8.540849 8.353769 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917605 4.969249 4.035042 45 H 3.457249 4.471187 5.688342 6.113788 5.417553 46 H 3.347462 3.694228 4.800333 5.516632 5.290000 47 H 4.007618 4.731012 5.656734 5.990201 5.435515 48 H 2.667858 3.178200 3.938754 4.281077 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376319 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966560 4.925387 0.000000 35 H 2.796664 7.125224 4.720289 3.515152 0.000000 36 H 7.805776 8.861831 8.518089 5.285655 5.201922 37 H 9.093318 8.518704 9.255010 5.684080 6.805458 38 H 11.009708 9.277794 10.904871 7.065648 8.938842 39 H 9.467683 7.466516 9.520785 5.037297 8.088515 40 H 7.143578 6.520121 7.581351 2.783056 5.628323 41 H 3.371842 5.124877 4.128246 3.185749 4.516331 42 H 3.388286 7.773731 4.646225 6.937074 6.028485 43 H 2.134549 7.863579 3.942387 6.556770 4.534119 44 H 2.799704 5.165081 2.694308 3.631149 2.580013 45 H 4.099137 4.604479 3.798624 2.526101 3.094584 46 H 4.288497 7.319820 6.177242 2.624049 3.062932 47 H 4.442075 8.545881 6.759356 3.893953 2.514804 48 H 3.111717 7.776596 5.647139 3.725487 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294408 4.960135 4.302289 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866620 10.172123 7.449924 5.536340 42 H 11.070715 12.230994 13.937741 11.671640 9.565960 43 H 9.655847 11.097113 13.091937 11.581320 9.260920 44 H 5.955736 7.009137 8.973045 8.261366 6.070411 45 H 4.829083 5.474639 7.277599 6.600984 4.538290 46 H 5.804378 6.861022 8.438277 6.353424 4.009272 47 H 5.388503 6.968875 8.867532 7.527537 5.133053 48 H 6.710701 8.105460 9.918228 8.070873 5.680706 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966560 4.506732 0.000000 45 H 4.552397 7.169208 6.066716 1.778070 0.000000 46 H 3.522715 6.479641 6.126795 4.755431 4.377640 47 H 4.895992 6.910686 6.020164 4.915372 4.848563 48 H 3.518286 5.183626 4.622045 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924257429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000005 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2070 702. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000098 -0.000002979 -0.000001233 2 9 -0.000000948 -0.000001329 -0.000000280 3 9 0.000001066 0.000002878 0.000000866 4 8 0.000000412 0.000000843 0.000000223 5 7 -0.000001944 0.000000657 0.000000950 6 7 -0.000002199 0.000001512 0.000001074 7 7 -0.000002705 0.000002178 0.000001653 8 7 0.000000574 -0.000000845 -0.000000607 9 7 0.000001259 0.000001266 0.000000141 10 6 -0.000002676 0.000002257 0.000001697 11 6 -0.000002593 0.000001119 0.000001299 12 6 -0.000001400 -0.000000242 0.000000291 13 6 -0.000000123 0.000000027 -0.000000078 14 6 0.000000521 -0.000001121 -0.000000613 15 6 0.000001871 -0.000000861 -0.000000858 16 6 0.000000464 -0.000001532 -0.000000801 17 6 0.000000114 -0.000002647 -0.000001131 18 6 0.000000449 -0.000001523 -0.000000695 19 6 0.000001223 0.000000718 0.000000062 20 6 0.000000646 -0.000000933 -0.000000526 21 6 0.000000213 -0.000001452 -0.000000663 22 6 0.000000342 -0.000000907 -0.000000479 23 6 0.000000909 0.000000235 -0.000000233 24 6 0.000001433 0.000000738 -0.000000054 25 6 0.000001151 0.000000209 -0.000000273 26 6 -0.000000022 0.000000422 0.000000147 27 6 0.000000421 0.000001504 0.000000510 28 6 0.000000539 0.000001824 0.000000691 29 6 0.000000084 0.000001187 0.000000427 30 6 -0.000000478 0.000000108 0.000000174 31 6 -0.000000417 -0.000000323 0.000000149 32 1 -0.000002813 0.000002955 0.000001992 33 1 -0.000002604 0.000000809 0.000001007 34 1 0.000000500 0.000000553 0.000000107 35 1 0.000000135 -0.000001750 -0.000000748 36 1 0.000000027 -0.000003290 -0.000001371 37 1 -0.000000286 -0.000002301 -0.000000865 38 1 0.000000042 -0.000001316 -0.000000547 39 1 0.000001849 0.000001593 0.000000142 40 1 0.000001546 0.000000593 -0.000000199 41 1 0.000000861 0.000002028 0.000000576 42 1 0.000000119 0.000001509 0.000000564 43 1 -0.000000817 -0.000000451 0.000000021 44 1 -0.000001840 -0.000000902 0.000000137 45 1 -0.000001474 -0.000000567 0.000000164 46 1 0.000002249 -0.000000201 -0.000000726 47 1 0.000002281 -0.000001636 -0.000001310 48 1 0.000001942 -0.000000615 -0.000000775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000051 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 72 165 DE= 2.36D-11 DEPred=-5.67D-12 R=-4.17D+00 Trust test=-4.17D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00212 0.00322 0.00448 0.00564 0.00738 Eigenvalues --- 0.00937 0.00976 0.01199 0.01659 0.01667 Eigenvalues --- 0.01794 0.01872 0.01961 0.02055 0.02112 Eigenvalues --- 0.02144 0.02151 0.02163 0.02184 0.02203 Eigenvalues --- 0.02210 0.02213 0.02235 0.02247 0.02258 Eigenvalues --- 0.02270 0.02280 0.02307 0.02426 0.02491 Eigenvalues --- 0.02516 0.03159 0.03610 0.04518 0.04756 Eigenvalues --- 0.05112 0.05396 0.05472 0.05570 0.05637 Eigenvalues --- 0.05670 0.06083 0.06832 0.07138 0.08026 Eigenvalues --- 0.08398 0.08495 0.08948 0.09424 0.12774 Eigenvalues --- 0.14701 0.15413 0.15760 0.15893 0.15951 Eigenvalues --- 0.15970 0.15978 0.15995 0.16004 0.16009 Eigenvalues --- 0.16022 0.16064 0.16444 0.17737 0.18235 Eigenvalues --- 0.19177 0.20105 0.21710 0.21979 0.22146 Eigenvalues --- 0.22598 0.22877 0.23038 0.23618 0.23883 Eigenvalues --- 0.24394 0.24504 0.24697 0.24965 0.25007 Eigenvalues --- 0.25120 0.25338 0.25943 0.26550 0.28302 Eigenvalues --- 0.29287 0.30106 0.30587 0.30906 0.32669 Eigenvalues --- 0.33421 0.34098 0.34470 0.34559 0.34645 Eigenvalues --- 0.34722 0.34875 0.35077 0.35318 0.35440 Eigenvalues --- 0.35488 0.35505 0.35549 0.35593 0.35749 Eigenvalues --- 0.35999 0.36033 0.36166 0.37010 0.38231 Eigenvalues --- 0.38399 0.39702 0.40698 0.42478 0.42898 Eigenvalues --- 0.43020 0.43644 0.45592 0.45784 0.45883 Eigenvalues --- 0.46729 0.47158 0.47369 0.47626 0.48042 Eigenvalues --- 0.48162 0.49772 0.50723 0.52093 0.53397 Eigenvalues --- 0.54118 0.54961 0.55745 0.56078 0.60417 Eigenvalues --- 0.65935 0.68426 1.30227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-4.85130682D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11641033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 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-0.00000 -3.11093 D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.157870D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947525 6.664970 2 9 0 -2.011434 10.803169 2.889717 3 9 0 2.350514 9.529327 -0.057325 4 8 0 1.107020 8.410682 4.442311 5 7 0 1.134144 11.170768 5.057474 6 7 0 2.182763 10.901513 5.860796 7 7 0 2.701608 12.555771 4.412620 8 7 0 -0.483077 7.355954 6.490682 9 7 0 3.712706 4.224911 12.039300 10 6 0 3.095467 11.756181 5.439169 11 6 0 1.462078 12.153102 4.199052 12 6 0 -0.086753 10.392972 5.137943 13 6 0 -0.044988 9.172824 4.182738 14 6 0 -1.330254 8.307990 4.366147 15 6 0 -1.303609 7.079410 3.446990 16 6 0 -1.463267 7.860870 5.798777 17 6 0 -2.194701 7.255968 8.035854 18 6 0 -0.876005 7.013149 7.769684 19 6 0 2.938086 4.698214 11.320449 20 6 0 0.107469 6.424423 8.696817 21 6 0 -0.143002 6.371958 10.074295 22 6 0 0.779596 5.803745 10.938388 23 6 0 1.975767 5.285706 10.427639 24 6 0 2.242409 5.340213 9.055302 25 6 0 1.310176 5.907514 8.199265 26 6 0 0.061123 9.664453 2.744141 27 6 0 1.175337 9.353112 1.965868 28 6 0 1.265908 9.842401 0.671857 29 6 0 0.286735 10.640929 0.103433 30 6 0 -0.829756 10.957571 0.870872 31 6 0 -0.920161 10.467494 2.162852 32 1 0 4.075920 11.808982 5.890741 33 1 0 0.774349 12.537250 3.458017 34 1 0 0.973659 7.975165 5.303819 35 1 0 -2.195497 8.928294 4.118796 36 1 0 -2.751215 7.051474 8.938413 37 1 0 -1.057101 6.792491 10.479353 38 1 0 0.584383 5.766262 12.004020 39 1 0 3.171401 4.937467 8.667836 40 1 0 1.505819 5.947220 7.134002 41 1 0 1.965629 8.736285 2.373683 42 1 0 0.400112 11.002530 -0.911413 43 1 0 -1.629013 11.578390 0.483644 44 1 0 -0.935039 11.038177 4.903729 45 1 0 -0.171279 10.052960 6.171621 46 1 0 -0.415694 6.478952 3.655578 47 1 0 -2.191488 6.465248 3.611226 48 1 0 -1.283151 7.386044 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828335 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660497 4.226026 4.800454 0.000000 5 N 5.455306 3.837832 5.507726 2.827938 0.000000 6 N 5.987668 5.140844 6.077433 3.061627 1.348120 7 N 7.641820 5.253914 5.409532 4.441323 2.188839 8 N 2.555507 5.214030 7.458497 2.799408 4.384323 9 N 9.343823 12.639387 13.278581 9.056739 10.180363 10 C 7.260449 5.786914 5.977062 4.017463 2.082111 11 C 6.584027 3.949932 5.078411 3.767087 1.345142 12 C 4.072484 2.987838 5.803186 2.416293 1.449839 13 C 4.022181 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882756 2.440625 3.840141 15 C 3.723275 3.831181 5.624494 2.928154 5.027475 16 C 1.734116 4.173756 7.184887 2.957815 4.272177 17 C 1.716956 6.252915 9.556499 5.014806 5.939495 18 C 2.539531 6.282319 8.831967 4.117876 5.355612 19 C 8.188709 11.525861 12.374919 8.027703 9.185479 20 C 3.984514 7.575327 9.555452 4.800537 6.068498 21 C 4.696658 8.645510 10.901207 6.118677 7.058908 22 C 6.071681 9.877509 11.715521 7.007307 7.969679 23 C 6.755360 10.156792 11.317385 6.807669 8.011301 24 C 6.293536 9.271111 10.029971 5.656552 7.155854 25 C 4.977569 7.949328 9.075852 4.519051 6.132183 26 C 5.240838 2.369252 3.620467 2.355763 2.961734 27 C 6.417438 3.621003 2.346359 2.650587 3.586585 28 C 7.575756 4.072216 1.343909 4.036259 4.584272 29 C 7.801879 3.615422 2.349614 4.946991 5.053845 30 C 6.868981 2.344341 3.607707 4.795093 4.629253 31 C 5.549119 1.353472 4.062838 3.679113 3.618508 32 H 8.065819 6.861027 6.599496 4.739278 3.123412 33 H 6.731887 3.330253 4.887691 4.255357 2.134242 34 H 4.165478 4.768257 5.749175 0.974504 3.209100 35 H 2.834441 2.249371 6.202213 3.358453 4.122658 36 H 2.452819 7.156061 10.634410 6.078516 6.864858 37 H 4.417723 8.637064 11.407177 6.614216 7.305316 38 H 6.771090 10.732158 12.757582 8.027799 8.818471 39 H 7.120635 9.729075 9.893809 5.846363 7.485931 40 H 4.918539 7.346105 8.078377 3.670543 5.633432 41 H 6.582492 4.511687 2.585894 2.263282 3.717635 42 H 8.834337 4.505982 2.589182 5.989970 6.016204 43 H 7.291889 2.556638 4.508652 5.761188 5.359208 44 H 4.094746 2.295670 6.138692 3.359560 2.079119 45 H 3.531325 3.836650 6.740430 2.705852 2.048157 46 H 4.207397 4.672449 5.544577 2.582478 5.136190 47 H 3.481065 4.401199 6.593680 3.918619 5.940823 48 H 4.619241 3.528188 4.881580 3.307365 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480452 6.441945 0.000000 9 N 9.224513 11.339832 7.628577 0.000000 10 C 1.319566 1.359512 5.768332 10.033082 0.000000 11 C 2.201648 1.320678 5.661079 11.375017 2.088874 12 C 2.435536 3.602604 3.348201 10.005478 3.474997 13 C 3.281329 4.363596 2.969772 10.016370 4.256149 14 C 4.615368 5.856767 2.477444 10.048893 5.712127 15 C 5.708741 6.853083 3.164460 10.350814 6.722562 16 C 4.747935 6.427263 1.301709 8.885664 6.007064 17 C 6.097791 8.074006 2.308075 7.753215 7.414888 18 C 5.302763 7.402018 1.381215 6.860041 6.610616 19 C 8.298147 10.464953 6.488034 1.157928 9.188532 20 C 5.691590 7.916902 2.466481 5.385886 6.925897 21 C 6.609056 8.853583 3.731781 4.830893 7.807812 22 C 7.330624 9.584865 4.877067 3.508256 8.428295 23 C 7.241283 9.463675 5.082467 2.596092 8.246551 24 C 6.413773 8.592418 4.250737 3.508549 7.414093 25 C 5.582998 7.776509 2.869318 4.832098 6.709120 26 C 3.968024 4.256255 4.434173 11.372012 4.565714 27 C 4.310791 4.309655 5.216600 11.584935 4.639554 28 C 5.374703 4.839103 6.565066 12.913627 5.453174 29 C 6.067129 5.297860 7.223615 13.977391 6.132115 30 C 5.829044 5.250595 6.683868 13.809288 6.075729 31 C 4.846783 4.747586 5.348162 12.568911 5.340434 32 H 2.099629 2.152039 6.401081 9.770099 1.080738 33 H 3.229956 2.150800 6.133840 12.303143 3.150019 34 H 3.214914 4.976143 1.978420 8.181288 4.337796 35 H 5.108554 6.101357 3.321216 10.943631 6.142852 36 H 6.974142 8.972924 3.350902 7.706311 8.280257 37 H 6.979388 9.173252 4.068968 5.637105 8.202774 38 H 8.164853 10.402376 5.836393 3.487608 9.234822 39 H 6.665337 8.738772 4.893290 3.488196 7.544860 40 H 5.159876 7.246294 2.520733 5.647889 6.256474 41 H 4.110392 4.391743 4.985093 10.808743 4.448990 42 H 7.003632 6.004562 8.298707 14.987673 6.939943 43 H 6.625826 5.928440 7.431463 14.701728 6.849054 44 H 3.264252 3.971081 4.035028 10.905893 4.128826 45 H 2.521541 4.196621 2.733653 9.136801 3.756205 46 H 5.583370 6.871566 2.968415 9.613073 6.584724 47 H 6.623827 7.853604 3.464577 10.531431 7.699821 48 H 6.029625 6.830797 4.169457 11.308857 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956862 2.518794 1.506664 2.483359 17 C 7.216300 4.762575 4.810624 3.914174 4.677914 18 C 6.680955 4.355707 4.268603 3.669743 4.344297 19 C 10.414809 8.933269 8.936878 8.922529 9.254913 20 C 7.408280 5.334106 5.287141 4.936555 5.475475 21 C 8.397403 6.367047 6.524179 6.143349 6.765255 22 C 9.284328 7.446927 7.594040 7.342823 7.879600 23 C 9.285488 7.636690 7.628363 7.536952 7.918405 24 C 8.402829 6.804489 6.607797 6.599984 6.859461 25 C 7.418365 5.607355 5.350813 5.237074 5.548812 26 C 3.205123 2.506570 1.523981 2.531171 3.006483 27 C 3.592948 3.568787 2.536968 3.623756 3.675407 28 C 4.221247 4.698802 3.806976 4.768884 4.683791 29 C 4.521304 5.054430 4.348114 5.121327 5.137411 30 C 4.214093 4.367919 3.843128 4.414490 4.679857 31 C 3.558434 3.090516 2.553828 3.112257 3.643509 32 H 3.132475 4.460902 5.181553 6.618765 7.568362 33 H 1.081515 2.856847 3.537781 4.810477 5.840038 34 H 4.349048 2.645332 1.931024 2.509585 3.071830 35 H 4.876851 2.762380 2.165311 1.092980 2.159899 36 H 8.138794 5.719137 5.868580 4.950108 5.679090 37 H 8.632763 6.514269 6.807182 6.304176 7.042529 38 H 10.123220 8.306617 8.554135 8.274256 8.860678 39 H 8.657782 7.268992 6.956976 7.080243 7.202143 40 H 6.865042 5.126914 4.638909 4.612760 4.771665 41 H 3.906427 3.820736 2.739676 3.875073 3.819049 42 H 5.344945 6.099451 5.431050 6.173115 6.106489 43 H 4.867175 5.044431 4.688196 5.085136 5.397049 44 H 2.736018 1.091208 2.188963 2.810536 4.234356 45 H 3.312020 1.091441 2.178588 2.765480 4.189008 46 H 6.001447 4.198233 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239786 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236326 5.758794 10.319569 6.777484 27 C 4.886738 7.252578 6.585417 10.596393 7.417765 28 C 6.136788 8.537792 7.935465 11.943674 8.799121 29 C 6.574814 8.974340 8.560616 12.967921 9.573782 30 C 5.854497 8.179358 7.946962 12.750288 9.092482 31 C 4.506596 6.813993 6.585668 11.490529 7.752106 32 H 6.802841 8.040655 7.145069 9.018837 7.253699 33 H 5.688111 7.593667 7.199294 11.311502 8.078144 34 H 2.489309 4.244969 3.229121 7.127216 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734892 2.724664 4.588568 2.160818 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879617 4.636446 2.673580 3.405811 40 H 3.776288 4.027406 2.685774 4.597581 2.150696 41 H 4.924931 7.180519 6.337264 9.863890 6.984231 42 H 7.639951 10.041083 9.638728 13.993004 10.647196 43 H 6.488302 8.720046 8.631039 13.624667 9.850633 44 H 3.342965 5.069719 4.941461 9.816849 6.063091 45 H 2.571673 3.923361 3.505837 8.053066 4.429514 46 H 2.756884 4.791183 4.174101 8.553895 5.068606 47 H 2.695079 4.494728 4.395846 9.426933 5.581228 48 H 3.437677 5.711743 5.399168 10.229310 6.520992 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038243 9.086636 9.048504 7.955364 6.740407 27 C 8.739102 9.657160 9.422635 8.215965 7.123592 28 C 10.121010 11.043047 10.790859 9.565845 8.493948 29 C 10.854809 11.875921 11.752466 10.585755 9.433723 30 C 10.305458 11.423957 11.461797 10.391237 9.153563 31 C 8.942501 10.082150 10.175659 9.154055 7.887084 32 H 8.053736 8.509252 8.218711 7.431096 6.914184 33 H 9.089967 10.064594 10.129359 9.234833 8.168227 34 H 5.155061 6.041613 5.872898 4.756713 3.573797 35 H 6.798203 8.069747 8.394605 7.545756 6.169690 36 H 2.924850 4.245391 5.261186 5.279996 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130205 8.762009 7.500263 6.509145 42 H 11.934109 12.945622 12.796048 11.609965 10.478160 43 H 11.013436 12.183989 12.307532 11.286101 10.016410 44 H 7.009685 8.170456 8.489834 7.732951 6.498095 45 H 5.364834 6.456164 6.741676 6.029219 4.846727 46 H 6.425398 7.411069 7.280366 6.125296 4.893900 47 H 6.780580 7.934244 8.075941 7.110774 5.798518 48 H 7.825680 8.926525 8.915937 7.805369 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533416 5.463452 6.245027 7.015355 7.070336 33 H 3.044876 3.539213 3.907241 3.884203 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287380 8.326568 9.605336 10.008506 9.167050 37 H 8.326590 9.166242 10.530209 11.147919 10.474850 38 H 10.060569 10.676105 12.062226 12.863706 12.365130 39 H 8.191971 8.270343 9.572093 10.686429 10.632194 40 H 5.930922 6.198300 7.549126 8.540841 8.353761 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990508 4.917600 4.969243 4.035036 45 H 3.457248 4.471188 5.688343 6.113787 5.417550 46 H 3.347460 3.694225 4.800330 5.516629 5.289997 47 H 4.007618 4.731012 5.656734 5.990201 5.435515 48 H 2.667858 3.178202 3.938754 4.281076 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376330 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966554 4.925376 0.000000 35 H 2.796665 7.125225 4.720294 3.515151 0.000000 36 H 7.805778 8.861826 8.518102 5.285656 5.201921 37 H 9.093327 8.518712 9.255033 5.684089 6.805460 38 H 11.009715 9.277795 10.904885 7.065655 8.938844 39 H 9.467676 7.466467 9.520755 5.037289 8.088514 40 H 7.143569 6.520075 7.581319 2.783042 5.628322 41 H 3.371842 5.124890 4.128228 3.185750 4.516332 42 H 3.388286 7.773753 4.646217 6.937074 6.028485 43 H 2.134549 7.863595 3.942392 6.556769 4.534120 44 H 2.799698 5.165079 2.694310 3.631149 2.580015 45 H 4.099134 4.604477 3.798625 2.526103 3.094580 46 H 4.288495 7.319821 6.177233 2.624053 3.062932 47 H 4.442075 8.545882 6.759354 3.893954 2.514805 48 H 3.111715 7.776603 5.647134 3.725492 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753694 4.298188 4.959724 2.479196 0.000000 41 H 8.257292 8.866630 10.172132 7.449917 5.536329 42 H 11.070716 12.231004 13.937749 11.671634 9.565952 43 H 9.655849 11.097122 13.091945 11.581314 9.260913 44 H 5.955751 7.009161 8.973063 8.261356 6.070399 45 H 4.829091 5.474660 7.277615 6.600974 4.538274 46 H 5.804376 6.861022 8.438279 6.353436 4.009287 47 H 5.388495 6.968867 8.867527 7.527549 5.133067 48 H 6.710696 8.105458 9.918230 8.070883 5.680716 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966554 4.506726 0.000000 45 H 4.552400 7.169208 6.066713 1.778070 0.000000 46 H 3.522713 6.479637 6.126792 4.755432 4.377642 47 H 4.895992 6.910686 6.020164 4.915375 4.848561 48 H 3.518288 5.183625 4.622042 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923605566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000005 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2794 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2360 78. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000068 -0.000002907 -0.000001218 2 9 -0.000001057 -0.000001307 -0.000000296 3 9 0.000000976 0.000002914 0.000000951 4 8 0.000000498 0.000000869 0.000000280 5 7 -0.000002234 0.000000741 0.000000894 6 7 -0.000001923 0.000001375 0.000001272 7 7 -0.000003093 0.000002152 0.000001943 8 7 0.000000656 -0.000000940 -0.000000584 9 7 0.000001301 0.000001214 0.000000147 10 6 -0.000002480 0.000002233 0.000001452 11 6 -0.000002440 0.000001210 0.000001035 12 6 -0.000001295 -0.000000217 0.000000263 13 6 -0.000000153 -0.000000106 0.000000178 14 6 0.000000621 -0.000001021 -0.000000565 15 6 0.000001734 -0.000000887 -0.000000895 16 6 0.000000318 -0.000001582 -0.000000670 17 6 0.000000136 -0.000002603 -0.000001080 18 6 0.000000441 -0.000001473 -0.000000838 19 6 0.000001006 0.000000890 -0.000000111 20 6 0.000000564 -0.000000896 -0.000000532 21 6 0.000000179 -0.000001421 -0.000000570 22 6 0.000000377 -0.000000838 -0.000000483 23 6 0.000001063 0.000000130 -0.000000083 24 6 0.000001270 0.000000742 -0.000000159 25 6 0.000001394 0.000000064 -0.000000299 26 6 0.000000044 0.000000363 0.000000105 27 6 0.000000562 0.000001412 0.000000475 28 6 0.000000548 0.000001873 0.000000477 29 6 0.000000073 0.000001193 0.000000486 30 6 -0.000000389 0.000000085 0.000000192 31 6 -0.000000548 -0.000000191 -0.000000149 32 1 -0.000002822 0.000002912 0.000002012 33 1 -0.000002580 0.000000873 0.000001072 34 1 0.000000497 0.000000561 0.000000044 35 1 0.000000114 -0.000001767 -0.000000753 36 1 0.000000043 -0.000003317 -0.000001355 37 1 -0.000000264 -0.000002233 -0.000000839 38 1 0.000000037 -0.000001251 -0.000000523 39 1 0.000001843 0.000001532 0.000000108 40 1 0.000001524 0.000000534 -0.000000197 41 1 0.000000853 0.000002024 0.000000631 42 1 0.000000133 0.000001491 0.000000614 43 1 -0.000000827 -0.000000469 0.000000063 44 1 -0.000001876 -0.000000942 0.000000202 45 1 -0.000001494 -0.000000583 0.000000195 46 1 0.000002296 -0.000000193 -0.000000702 47 1 0.000002332 -0.000001605 -0.000001331 48 1 0.000001971 -0.000000640 -0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000071 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 72 166 DE= -8.64D-12 DEPred=-8.16D-12 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00215 0.00319 0.00433 0.00562 0.00726 Eigenvalues --- 0.00808 0.00961 0.01180 0.01604 0.01667 Eigenvalues --- 0.01790 0.01873 0.01961 0.02054 0.02112 Eigenvalues --- 0.02143 0.02150 0.02163 0.02183 0.02203 Eigenvalues --- 0.02210 0.02214 0.02235 0.02247 0.02257 Eigenvalues --- 0.02269 0.02281 0.02306 0.02415 0.02491 Eigenvalues --- 0.02514 0.03112 0.03610 0.04512 0.04744 Eigenvalues --- 0.05054 0.05372 0.05500 0.05556 0.05640 Eigenvalues --- 0.05682 0.06058 0.06832 0.07141 0.07991 Eigenvalues --- 0.08408 0.08664 0.08961 0.09437 0.12749 Eigenvalues --- 0.14681 0.15417 0.15775 0.15893 0.15951 Eigenvalues --- 0.15971 0.15978 0.15995 0.16004 0.16009 Eigenvalues --- 0.16020 0.16068 0.16448 0.17732 0.18233 Eigenvalues --- 0.19071 0.19976 0.21695 0.21977 0.22190 Eigenvalues --- 0.22587 0.22879 0.23045 0.23619 0.23863 Eigenvalues --- 0.24395 0.24522 0.24696 0.24966 0.25003 Eigenvalues --- 0.25119 0.25338 0.25942 0.26537 0.28406 Eigenvalues --- 0.29305 0.30055 0.30548 0.30912 0.32665 Eigenvalues --- 0.33432 0.34100 0.34488 0.34559 0.34645 Eigenvalues --- 0.34723 0.34886 0.35104 0.35319 0.35444 Eigenvalues --- 0.35489 0.35506 0.35550 0.35594 0.35757 Eigenvalues --- 0.36002 0.36034 0.36169 0.37129 0.38301 Eigenvalues --- 0.38389 0.39696 0.40753 0.42481 0.42961 Eigenvalues --- 0.42967 0.43641 0.45571 0.45789 0.45889 Eigenvalues --- 0.46728 0.47185 0.47428 0.47628 0.48042 Eigenvalues --- 0.48162 0.49788 0.50735 0.52064 0.53424 Eigenvalues --- 0.54117 0.54877 0.56041 0.56427 0.60406 Eigenvalues --- 0.65976 0.68548 1.30228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-1.00881382D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15074871D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89909 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 -0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 -0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 0.00001 0.00001 1.23712 D6 -0.88269 0.00000 0.00000 0.00001 0.00001 -0.88268 D7 -2.98088 0.00000 0.00000 0.00001 0.00001 -2.98087 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 0.00000 -0.00001 -0.00001 3.08472 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 -0.00000 0.00000 0.00001 0.00001 -3.07921 D13 0.07109 0.00000 0.00000 0.00001 0.00001 0.07110 D14 -1.57196 0.00000 0.00000 0.00001 0.00001 -1.57195 D15 2.57304 0.00000 0.00000 0.00001 0.00001 2.57305 D16 0.52041 0.00000 0.00000 0.00001 0.00001 0.52042 D17 1.49293 0.00000 0.00000 0.00000 0.00000 1.49293 D18 -0.64525 0.00000 0.00000 0.00000 0.00000 -0.64525 D19 -2.69789 0.00000 0.00000 0.00000 0.00000 -2.69789 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00001 -0.00001 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14122 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.253167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947543 6.664977 2 9 0 -2.011435 10.803160 2.889710 3 9 0 2.350531 9.529335 -0.057311 4 8 0 1.107024 8.410685 4.442317 5 7 0 1.134129 11.170777 5.057475 6 7 0 2.182761 10.901524 5.860783 7 7 0 2.701577 12.555796 4.412613 8 7 0 -0.483079 7.355944 6.490678 9 7 0 3.712701 4.224892 12.039290 10 6 0 3.095455 11.756199 5.439149 11 6 0 1.462047 12.153119 4.199056 12 6 0 -0.086759 10.392969 5.137949 13 6 0 -0.044986 9.172822 4.182742 14 6 0 -1.330250 8.307984 4.366146 15 6 0 -1.303596 7.079402 3.446991 16 6 0 -1.463268 7.860867 5.798777 17 6 0 -2.194696 7.255985 8.035860 18 6 0 -0.876005 7.013150 7.769684 19 6 0 2.938081 4.698199 11.320442 20 6 0 0.107468 6.424419 8.696816 21 6 0 -0.142986 6.371986 10.074298 22 6 0 0.779610 5.803770 10.938389 23 6 0 1.975763 5.285695 10.427634 24 6 0 2.242388 5.340169 9.055292 25 6 0 1.310157 5.907475 8.199256 26 6 0 0.061128 9.664452 2.744145 27 6 0 1.175346 9.353116 1.965876 28 6 0 1.265921 9.842405 0.671866 29 6 0 0.286748 10.640931 0.103438 30 6 0 -0.829748 10.957568 0.870872 31 6 0 -0.920157 10.467489 2.162850 32 1 0 4.075913 11.809003 5.890710 33 1 0 0.774306 12.537272 3.458034 34 1 0 0.973660 7.975161 5.303822 35 1 0 -2.195495 8.928285 4.118790 36 1 0 -2.751207 7.051498 8.938423 37 1 0 -1.057071 6.792549 10.479361 38 1 0 0.584410 5.766312 12.004025 39 1 0 3.171366 4.937396 8.667822 40 1 0 1.505786 5.947157 7.133990 41 1 0 1.965638 8.736291 2.373695 42 1 0 0.400129 11.002533 -0.911407 43 1 0 -1.629005 11.578384 0.483641 44 1 0 -0.935053 11.038165 4.903742 45 1 0 -0.171276 10.052953 6.171626 46 1 0 -0.415680 6.478947 3.655587 47 1 0 -2.191474 6.465238 3.611221 48 1 0 -1.283131 7.386034 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828329 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660494 4.226028 4.800453 0.000000 5 N 5.455288 3.837828 5.507723 2.827943 0.000000 6 N 5.987661 5.140840 6.077408 3.061622 1.348121 7 N 7.641801 5.253898 5.409521 4.441331 2.188839 8 N 2.555507 5.214033 7.458495 2.799409 4.384334 9 N 9.343822 12.639389 13.278568 9.056733 10.180378 10 C 7.260439 5.786903 5.977031 4.017461 2.082112 11 C 6.584004 3.949918 5.078416 3.767098 1.345143 12 C 4.072464 2.987844 5.803186 2.416292 1.449838 13 C 4.022174 2.863014 4.882997 1.405475 2.479374 14 C 2.842634 2.978217 5.882757 2.440626 3.840142 15 C 3.723289 3.831184 5.624496 2.928153 5.027476 16 C 1.734116 4.173756 7.184888 2.957817 4.272178 17 C 1.716956 6.252911 9.556497 5.014802 5.939483 18 C 2.539531 6.282318 8.831964 4.117873 5.355612 19 C 8.188707 11.525862 12.374908 8.027697 9.185492 20 C 3.984514 7.575328 9.555447 4.800533 6.068505 21 C 4.696659 8.645502 10.901192 6.118662 7.058890 22 C 6.071681 9.877503 11.715505 7.007293 7.969668 23 C 6.755359 10.156794 11.317377 6.807664 8.011314 24 C 6.293535 9.271121 10.029972 5.656559 7.155890 25 C 4.977567 7.949339 9.075856 4.519061 6.132220 26 C 5.240834 2.369253 3.620467 2.355764 2.961731 27 C 6.417436 3.621004 2.346359 2.650586 3.586583 28 C 7.575755 4.072216 1.343909 4.036258 4.584268 29 C 7.801878 3.615422 2.349614 4.946991 5.053838 30 C 6.868979 2.344340 3.607707 4.795093 4.629246 31 C 5.549115 1.353472 4.062838 3.679114 3.618503 32 H 8.065814 6.861015 6.599453 4.739273 3.123412 33 H 6.731858 3.330239 4.887721 4.255377 2.134243 34 H 4.165475 4.768261 5.749172 0.974504 3.209113 35 H 2.834442 2.249371 6.202212 3.358454 4.122657 36 H 2.452821 7.156057 10.634409 6.078512 6.864842 37 H 4.417724 8.637049 11.407156 6.614194 7.305278 38 H 6.771091 10.732147 12.757561 8.027780 8.818446 39 H 7.120634 9.729090 9.893818 5.846378 7.485986 40 H 4.918536 7.346123 8.078392 3.670570 5.633494 41 H 6.582490 4.511688 2.585895 2.263280 3.717634 42 H 8.834337 4.505982 2.589181 5.989970 6.016196 43 H 7.291885 2.556637 4.508652 5.761188 5.359199 44 H 4.094711 2.295681 6.138703 3.359559 2.079119 45 H 3.531308 3.836661 6.740427 2.705846 2.048158 46 H 4.207408 4.672453 5.544584 2.582477 5.136192 47 H 3.481088 4.401200 6.593682 3.918619 5.940824 48 H 4.619256 3.528193 4.881579 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480469 6.441960 0.000000 9 N 9.224537 11.339865 7.628574 0.000000 10 C 1.319566 1.359512 5.768350 10.033117 0.000000 11 C 2.201648 1.320677 5.661090 11.375038 2.088874 12 C 2.435536 3.602603 3.348203 10.005477 3.474997 13 C 3.281324 4.363595 2.969772 10.016365 4.256144 14 C 4.615369 5.856765 2.477441 10.048887 5.712126 15 C 5.708738 6.853082 3.164452 10.350800 6.722557 16 C 4.747943 6.427265 1.301709 8.885661 6.007070 17 C 6.097790 8.073996 2.308075 7.753213 7.414886 18 C 5.302773 7.402023 1.381215 6.860039 6.610628 19 C 8.298170 10.464983 6.488032 1.157928 9.188566 20 C 5.691607 7.916917 2.466481 5.385885 6.925918 21 C 6.609049 8.853572 3.731778 4.830894 7.807808 22 C 7.330621 9.584862 4.877065 3.508256 8.428297 23 C 7.241306 9.463702 5.082465 2.596092 8.246582 24 C 6.413821 8.592473 4.250737 3.508547 7.414152 25 C 5.583047 7.776561 2.869320 4.832097 6.709177 26 C 3.968011 4.256246 4.434172 11.372006 4.565698 27 C 4.310772 4.309648 5.216599 11.584926 4.639531 28 C 5.374680 4.839090 6.565065 12.913618 5.453145 29 C 6.067107 5.297839 7.223615 13.977384 6.132085 30 C 5.829027 5.250573 6.683868 13.809284 6.075704 31 C 4.846772 4.747570 5.348163 12.568908 5.340416 32 H 2.099628 2.152039 6.401102 9.770143 1.080738 33 H 3.229957 2.150799 6.133849 12.303161 3.150019 34 H 3.214923 4.976160 1.978421 8.181283 4.337808 35 H 5.108555 6.101351 3.321216 10.943628 6.142849 36 H 6.974138 8.972910 3.350902 7.706309 8.280253 37 H 6.979359 9.173216 4.068964 5.637106 8.202745 38 H 8.164836 10.402357 5.836390 3.487610 9.234809 39 H 6.665405 8.738852 4.893292 3.488194 7.544943 40 H 5.159952 7.246374 2.520737 5.647888 6.256557 41 H 4.110372 4.391744 4.985090 10.808731 4.448970 42 H 7.003608 6.004538 8.298706 14.987665 6.939910 43 H 6.625810 5.928414 7.431463 14.701724 6.849029 44 H 3.264255 3.971081 4.035022 10.905886 4.128829 45 H 2.521545 4.196623 2.733655 9.136796 3.756209 46 H 5.583365 6.871570 2.968402 9.613052 6.584721 47 H 6.623827 7.853603 3.464570 10.531418 7.699818 48 H 6.029616 6.830791 4.169449 11.308839 6.893037 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956858 2.518793 1.506664 2.483360 17 C 7.216284 4.762558 4.810617 3.914175 4.677922 18 C 6.680955 4.355699 4.268598 3.669742 4.344295 19 C 10.414828 8.933268 8.936873 8.922524 9.254900 20 C 7.408288 5.334102 5.287138 4.936552 5.475469 21 C 8.397386 6.367025 6.524165 6.143345 6.765253 22 C 9.284318 7.446909 7.594027 7.342818 7.879596 23 C 9.285505 7.636688 7.628359 7.536948 7.918393 24 C 8.402871 6.804505 6.607803 6.599982 6.859444 25 C 7.418406 5.607373 5.350822 5.237072 5.548796 26 C 3.205122 2.506572 1.523982 2.531171 3.006484 27 C 3.592953 3.568788 2.536969 3.623756 3.675408 28 C 4.221249 4.698804 3.806977 4.768885 4.683794 29 C 4.521298 5.054433 4.348115 5.121328 5.137414 30 C 4.214081 4.367923 3.843130 4.414492 4.679860 31 C 3.558424 3.090521 2.553830 3.112258 3.643511 32 H 3.132476 4.460901 5.181546 6.618764 7.568356 33 H 1.081515 2.856848 3.537790 4.810478 5.840046 34 H 4.349065 2.645335 1.931024 2.509584 3.071823 35 H 4.876844 2.762382 2.165312 1.092980 2.159899 36 H 8.138774 5.719118 5.868573 4.950110 5.679100 37 H 8.632722 6.514231 6.807160 6.304170 7.042534 38 H 10.123196 8.306589 8.554117 8.274250 8.860677 39 H 8.657847 7.269021 6.956990 7.080243 7.202122 40 H 6.865109 5.126951 4.638931 4.612762 4.771642 41 H 3.906439 3.820734 2.739675 3.875072 3.819049 42 H 5.344937 6.099453 5.431051 6.173117 6.106494 43 H 4.867159 5.044434 4.688197 5.085137 5.397052 44 H 2.736018 1.091208 2.188964 2.810530 4.234353 45 H 3.312020 1.091441 2.178587 2.765482 4.189008 46 H 6.001454 4.198232 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169639 1.092015 48 H 5.788088 4.239788 2.812116 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454998 2.421154 25 C 4.155711 3.758879 2.487238 3.722134 1.400449 26 C 3.861020 6.236321 5.758790 10.319564 6.777481 27 C 4.886739 7.252575 6.585413 10.596385 7.417761 28 C 6.136789 8.537790 7.935462 11.943666 8.799117 29 C 6.574815 8.974338 8.560614 12.967914 9.573779 30 C 5.854498 8.179355 7.946960 12.750284 9.092480 31 C 4.506596 6.813989 6.585666 11.490526 7.752105 32 H 6.802849 8.040659 7.145085 9.018879 7.253725 33 H 5.688108 7.593646 7.199290 11.311518 8.078148 34 H 2.489310 4.244965 3.229118 7.127212 3.829817 35 H 2.120823 4.259111 4.328721 9.803623 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818108 2.734897 2.724664 4.588568 2.160819 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673579 3.405811 40 H 3.776290 4.027402 2.685773 4.597580 2.150697 41 H 4.924931 7.180515 6.337259 9.863879 6.984225 42 H 7.639952 10.041082 9.638726 13.992996 10.647193 43 H 6.488302 8.720043 8.631037 13.624664 9.850631 44 H 3.342951 5.069690 4.941443 9.816841 6.063078 45 H 2.571672 3.923343 3.505828 8.053061 4.429507 46 H 2.756883 4.791188 4.174095 8.553875 5.068594 47 H 2.695081 4.494743 4.395848 9.426921 5.581225 48 H 3.437678 5.711751 5.399166 10.229294 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038230 9.086624 9.048500 7.955369 6.740415 27 C 8.739087 9.657145 9.422628 8.215968 7.123598 28 C 10.120996 11.043033 10.790853 9.565848 8.493953 29 C 10.854797 11.875908 11.752461 10.585758 9.433729 30 C 10.305448 11.423947 11.461794 10.391242 9.153570 31 C 8.942491 10.082141 10.175657 9.154062 7.887092 32 H 8.053737 8.509260 8.218751 7.431164 6.914248 33 H 9.089946 10.064581 10.129372 9.234871 8.168264 34 H 5.155048 6.041601 5.872894 4.756719 3.573807 35 H 6.798201 8.069745 8.394603 7.545756 6.169691 36 H 2.924853 4.245393 5.261184 5.279991 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150513 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326795 9.130188 8.762000 7.500265 6.509149 42 H 11.934096 12.945609 12.796042 11.609968 10.478165 43 H 11.013425 12.183979 12.307529 11.286107 10.016417 44 H 7.009654 8.170430 8.489826 7.732959 6.498105 45 H 5.364808 6.456142 6.741670 6.029231 4.846742 46 H 6.425392 7.411059 7.280348 6.125272 4.893876 47 H 6.780587 7.934247 8.075931 7.110754 5.798498 48 H 7.825677 8.926519 8.915924 7.805350 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533396 5.463423 6.244990 7.015317 7.070306 33 H 3.044890 3.539240 3.907266 3.884216 3.429557 34 H 3.199745 3.616810 5.002703 5.884060 5.638978 35 H 2.742979 4.022199 4.969739 5.021726 4.065983 36 H 7.287375 8.326564 9.605335 10.008504 9.167047 37 H 8.326570 9.166221 10.530189 11.147899 10.474832 38 H 10.060552 10.676085 12.062207 12.863688 12.365115 39 H 8.191984 8.270354 9.572103 10.686440 10.632207 40 H 5.930941 6.198318 7.549142 8.540856 8.353777 41 H 2.150785 1.082290 2.146932 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746511 3.990517 4.917612 4.969256 4.035049 45 H 3.457250 4.471185 5.688342 6.113789 5.417556 46 H 3.347464 3.694229 4.800336 5.516636 5.290003 47 H 4.007618 4.731012 5.656735 5.990203 5.435516 48 H 2.667858 3.178200 3.938755 4.281079 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376309 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434405 4.966564 4.925397 0.000000 35 H 2.796665 7.125223 4.720286 3.515151 0.000000 36 H 7.805775 8.861827 8.518076 5.285652 5.201923 37 H 9.093309 8.518689 9.254989 5.684069 6.805457 38 H 11.009701 9.277787 10.904858 7.065639 8.938841 39 H 9.467690 7.466562 9.520814 5.037303 8.088516 40 H 7.143587 6.520165 7.581381 2.783069 5.628325 41 H 3.371842 5.124862 4.128258 3.185746 4.516330 42 H 3.388286 7.773710 4.646229 6.937073 6.028486 43 H 2.134548 7.863566 3.942383 6.556770 4.534120 44 H 2.799710 5.165083 2.694309 3.631149 2.580011 45 H 4.099140 4.604481 3.798625 2.526101 3.094588 46 H 4.288499 7.319814 6.177248 2.624042 3.062932 47 H 4.442076 8.545878 6.759357 3.893949 2.514804 48 H 3.111719 7.776588 5.647144 3.725483 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294405 4.960136 4.302289 0.000000 40 H 4.753687 4.298189 4.959725 2.479197 0.000000 41 H 8.257288 8.866607 10.172110 7.449928 5.536347 42 H 11.070715 12.230984 13.937731 11.671644 9.565967 43 H 9.655846 11.097105 13.091930 11.581326 9.260928 44 H 5.955718 7.009114 8.973028 8.261378 6.070426 45 H 4.829072 5.474618 7.277584 6.600998 4.538308 46 H 5.804383 6.861021 8.438273 6.353408 4.009255 47 H 5.388513 6.968884 8.867535 7.527521 5.133034 48 H 6.710707 8.105461 9.918226 8.070860 5.680694 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484837 5.966568 4.506739 0.000000 45 H 4.552393 7.169209 6.066720 1.778069 0.000000 46 H 3.522715 6.479645 6.126798 4.755429 4.377637 47 H 4.895991 6.910688 6.020166 4.915370 4.848564 48 H 3.518284 5.183629 4.622048 4.442281 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926284532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3290. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2528 537. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3290. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000056 -0.000002987 -0.000001280 2 9 -0.000000811 -0.000001378 -0.000000211 3 9 0.000001188 0.000002844 0.000000789 4 8 0.000000357 0.000000770 0.000000121 5 7 -0.000001440 0.000000800 0.000000790 6 7 -0.000002265 0.000001263 0.000000815 7 7 -0.000002559 0.000002074 0.000001328 8 7 0.000000442 -0.000000911 -0.000000393 9 7 0.000001263 0.000001274 0.000000160 10 6 -0.000002944 0.000002415 0.000002087 11 6 -0.000002772 0.000001293 0.000001567 12 6 -0.000001765 -0.000000441 0.000000336 13 6 -0.000000008 0.000000274 -0.000000353 14 6 0.000000351 -0.000001354 -0.000000700 15 6 0.000002117 -0.000000766 -0.000000791 16 6 0.000000684 -0.000001438 -0.000000904 17 6 0.000000231 -0.000002676 -0.000001254 18 6 0.000000514 -0.000001578 -0.000000589 19 6 0.000001285 0.000000656 0.000000127 20 6 0.000000775 -0.000000990 -0.000000617 21 6 0.000000249 -0.000001418 -0.000000846 22 6 0.000000553 -0.000001011 -0.000000477 23 6 0.000000800 0.000000309 -0.000000374 24 6 0.000001574 0.000000622 0.000000252 25 6 0.000000733 0.000000373 -0.000000205 26 6 -0.000000190 0.000000457 0.000000354 27 6 0.000000476 0.000001602 0.000000362 28 6 0.000000390 0.000001806 0.000000977 29 6 0.000000111 0.000001153 0.000000406 30 6 -0.000000479 0.000000116 0.000000072 31 6 -0.000000428 -0.000000376 0.000000441 32 1 -0.000002794 0.000002971 0.000001949 33 1 -0.000002602 0.000000684 0.000001035 34 1 0.000000475 0.000000546 0.000000206 35 1 0.000000111 -0.000001670 -0.000000780 36 1 0.000000012 -0.000003233 -0.000001397 37 1 -0.000000289 -0.000002298 -0.000000899 38 1 0.000000079 -0.000001310 -0.000000594 39 1 0.000001763 0.000001619 0.000000170 40 1 0.000001515 0.000000604 -0.000000200 41 1 0.000000877 0.000002032 0.000000514 42 1 0.000000088 0.000001525 0.000000552 43 1 -0.000000775 -0.000000454 -0.000000014 44 1 -0.000001818 -0.000000797 -0.000000004 45 1 -0.000001409 -0.000000549 0.000000187 46 1 0.000002190 -0.000000214 -0.000000747 47 1 0.000002182 -0.000001675 -0.000001282 48 1 0.000001907 -0.000000559 -0.000000688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003233 RMS 0.000001258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000106 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 72 167 DE= -7.73D-12 DEPred=-2.25D-11 R= 3.43D-01 Trust test= 3.43D-01 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00214 0.00320 0.00445 0.00566 0.00737 Eigenvalues --- 0.00881 0.00967 0.01188 0.01638 0.01668 Eigenvalues --- 0.01793 0.01873 0.01961 0.02054 0.02112 Eigenvalues --- 0.02144 0.02151 0.02163 0.02184 0.02203 Eigenvalues --- 0.02210 0.02214 0.02235 0.02247 0.02258 Eigenvalues --- 0.02270 0.02280 0.02307 0.02423 0.02491 Eigenvalues --- 0.02516 0.03140 0.03611 0.04517 0.04755 Eigenvalues --- 0.05093 0.05386 0.05499 0.05564 0.05639 Eigenvalues --- 0.05680 0.06070 0.06832 0.07141 0.08031 Eigenvalues --- 0.08408 0.08658 0.08959 0.09435 0.12767 Eigenvalues --- 0.14715 0.15431 0.15777 0.15893 0.15951 Eigenvalues --- 0.15972 0.15978 0.15995 0.16004 0.16009 Eigenvalues --- 0.16022 0.16068 0.16448 0.17739 0.18234 Eigenvalues --- 0.19186 0.20118 0.21695 0.21980 0.22182 Eigenvalues --- 0.22601 0.22878 0.23045 0.23622 0.23870 Eigenvalues --- 0.24396 0.24524 0.24697 0.24967 0.25009 Eigenvalues --- 0.25119 0.25342 0.25944 0.26540 0.28411 Eigenvalues --- 0.29304 0.30110 0.30610 0.30911 0.32664 Eigenvalues --- 0.33432 0.34113 0.34485 0.34559 0.34645 Eigenvalues --- 0.34723 0.34886 0.35106 0.35320 0.35442 Eigenvalues --- 0.35489 0.35506 0.35551 0.35594 0.35760 Eigenvalues --- 0.35999 0.36034 0.36168 0.37151 0.38340 Eigenvalues --- 0.38386 0.39701 0.40782 0.42496 0.42963 Eigenvalues --- 0.43077 0.43647 0.45590 0.45786 0.45886 Eigenvalues --- 0.46737 0.47181 0.47425 0.47629 0.48041 Eigenvalues --- 0.48172 0.49790 0.50732 0.52097 0.53440 Eigenvalues --- 0.54118 0.54942 0.56052 0.57246 0.60420 Eigenvalues --- 0.66107 0.68693 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.06056404D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14152525D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.414572D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947533 6.664973 2 9 0 -2.011434 10.803165 2.889715 3 9 0 2.350519 9.529332 -0.057321 4 8 0 1.107023 8.410684 4.442312 5 7 0 1.134139 11.170772 5.057472 6 7 0 2.182764 10.901518 5.860789 7 7 0 2.701595 12.555783 4.412616 8 7 0 -0.483076 7.355950 6.490681 9 7 0 3.712701 4.224901 12.039299 10 6 0 3.095462 11.756190 5.439160 11 6 0 1.462066 12.153110 4.199053 12 6 0 -0.086755 10.392971 5.137944 13 6 0 -0.044987 9.172824 4.182739 14 6 0 -1.330251 8.307987 4.366147 15 6 0 -1.303602 7.079406 3.446991 16 6 0 -1.463266 7.860869 5.798777 17 6 0 -2.194698 7.255976 8.035856 18 6 0 -0.876004 7.013150 7.769685 19 6 0 2.938082 4.698206 11.320448 20 6 0 0.107469 6.424421 8.696817 21 6 0 -0.142997 6.371968 10.074297 22 6 0 0.779600 5.803753 10.938389 23 6 0 1.975764 5.285700 10.427639 24 6 0 2.242401 5.340195 9.055300 25 6 0 1.310169 5.907499 8.199263 26 6 0 0.061125 9.664453 2.744142 27 6 0 1.175340 9.353114 1.965870 28 6 0 1.265912 9.842404 0.671859 29 6 0 0.286738 10.640930 0.103435 30 6 0 -0.829754 10.957570 0.870873 31 6 0 -0.920160 10.467492 2.162852 32 1 0 4.075918 11.808993 5.890727 33 1 0 0.774331 12.537258 3.458022 34 1 0 0.973661 7.975164 5.303820 35 1 0 -2.195495 8.928290 4.118794 36 1 0 -2.751211 7.051486 8.938417 37 1 0 -1.057090 6.792512 10.479356 38 1 0 0.584391 5.766279 12.004022 39 1 0 3.171387 4.937438 8.667833 40 1 0 1.505807 5.947196 7.133999 41 1 0 1.965632 8.736288 2.373686 42 1 0 0.400116 11.002532 -0.911411 43 1 0 -1.629012 11.578388 0.483644 44 1 0 -0.935043 11.038173 4.903733 45 1 0 -0.171276 10.052958 6.171622 46 1 0 -0.415687 6.478949 3.655582 47 1 0 -2.191481 6.465243 3.611225 48 1 0 -1.283142 7.386040 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455299 3.837830 5.507724 2.827940 0.000000 6 N 5.987665 5.140841 6.077422 3.061625 1.348120 7 N 7.641812 5.253908 5.409528 4.441328 2.188839 8 N 2.555507 5.214031 7.458497 2.799409 4.384329 9 N 9.343823 12.639389 13.278582 9.056740 10.180373 10 C 7.260445 5.786909 5.977051 4.017463 2.082112 11 C 6.584017 3.949926 5.078413 3.767092 1.345142 12 C 4.072475 2.987839 5.803185 2.416293 1.449838 13 C 4.022178 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882757 2.440625 3.840141 15 C 3.723280 3.831183 5.624495 2.928153 5.027475 16 C 1.734116 4.173755 7.184888 2.957816 4.272177 17 C 1.716956 6.252911 9.556499 5.014805 5.939491 18 C 2.539531 6.282318 8.831967 4.117876 5.355613 19 C 8.188708 11.525862 12.374920 8.027704 9.185488 20 C 3.984514 7.575327 9.555453 4.800537 6.068503 21 C 4.696658 8.645506 10.901204 6.118673 7.058904 22 C 6.071681 9.877507 11.715518 7.007304 7.969678 23 C 6.755360 10.156793 11.317386 6.807670 8.011310 24 C 6.293536 9.271116 10.029976 5.656557 7.155871 25 C 4.977568 7.949332 9.075857 4.519058 6.132200 26 C 5.240836 2.369252 3.620467 2.355763 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586584 28 C 7.575755 4.072216 1.343909 4.036258 4.584269 29 C 7.801877 3.615422 2.349614 4.946991 5.053841 30 C 6.868978 2.344341 3.607707 4.795093 4.629249 31 C 5.549116 1.353472 4.062838 3.679113 3.618505 32 H 8.065817 6.861022 6.599480 4.739278 3.123412 33 H 6.731874 3.330247 4.887702 4.255365 2.134242 34 H 4.165477 4.768258 5.749174 0.974504 3.209104 35 H 2.834440 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156057 10.634410 6.078515 6.864852 37 H 4.417723 8.637057 11.407171 6.614209 7.305305 38 H 6.771090 10.732154 12.757578 8.027794 8.818465 39 H 7.120635 9.729081 9.893817 5.846371 7.485955 40 H 4.918538 7.346112 8.078386 3.670556 5.633458 41 H 6.582491 4.511687 2.585894 2.263282 3.717634 42 H 8.834336 4.505982 2.589182 5.989970 6.016200 43 H 7.291885 2.556638 4.508652 5.761188 5.359204 44 H 4.094732 2.295673 6.138695 3.359560 2.079119 45 H 3.531318 3.836653 6.740428 2.705850 2.048157 46 H 4.207402 4.672451 5.544581 2.582477 5.136191 47 H 3.481074 4.401199 6.593682 3.918618 5.940823 48 H 4.619246 3.528191 4.881580 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441953 0.000000 9 N 9.224527 11.339851 7.628576 0.000000 10 C 1.319566 1.359512 5.768341 10.033102 0.000000 11 C 2.201648 1.320678 5.661085 11.375030 2.088874 12 C 2.435536 3.602604 3.348203 10.005481 3.474997 13 C 3.281327 4.363596 2.969773 10.016371 4.256148 14 C 4.615369 5.856767 2.477443 10.048892 5.712127 15 C 5.708739 6.853083 3.164457 10.350809 6.722560 16 C 4.747938 6.427264 1.301709 8.885663 6.007067 17 C 6.097792 8.074003 2.308075 7.753214 7.414888 18 C 5.302768 7.402021 1.381215 6.860040 6.610623 19 C 8.298161 10.464970 6.488034 1.157928 9.188551 20 C 5.691599 7.916911 2.466481 5.385886 6.925908 21 C 6.609057 8.853582 3.731780 4.830893 7.807815 22 C 7.330628 9.584868 4.877066 3.508256 8.428301 23 C 7.241297 9.463691 5.082467 2.596092 8.246568 24 C 6.413796 8.592444 4.250737 3.508548 7.414121 25 C 5.583020 7.776532 2.869319 4.832098 6.709146 26 C 3.968018 4.256252 4.434173 11.372012 4.565708 27 C 4.310783 4.309653 5.216601 11.584936 4.639546 28 C 5.374693 4.839098 6.565066 12.913628 5.453163 29 C 6.067120 5.297852 7.223616 13.977392 6.132104 30 C 5.829037 5.250587 6.683868 13.809289 6.075719 31 C 4.846778 4.747580 5.348163 12.568912 5.340427 32 H 2.099629 2.152039 6.401091 9.770124 1.080738 33 H 3.229956 2.150800 6.133845 12.303154 3.150019 34 H 3.214917 4.976151 1.978421 8.181289 4.337801 35 H 5.108554 6.101355 3.321217 10.943631 6.142851 36 H 6.974141 8.972919 3.350902 7.706310 8.280256 37 H 6.979380 9.173242 4.068966 5.637105 8.202767 38 H 8.164851 10.402374 5.836392 3.487609 9.234822 39 H 6.665367 8.738807 4.893291 3.488196 7.544897 40 H 5.159907 7.246328 2.520735 5.647889 6.256509 41 H 4.110384 4.391744 4.985094 10.808743 4.448984 42 H 7.003622 6.004553 8.298708 14.987674 6.939931 43 H 6.625819 5.928430 7.431463 14.701729 6.849044 44 H 3.264253 3.971080 4.035027 10.905893 4.128826 45 H 2.521542 4.196622 2.733655 9.136802 3.756206 46 H 5.583368 6.871569 2.968410 9.613065 6.584724 47 H 6.623827 7.853604 3.464574 10.531425 7.699821 48 H 6.029621 6.830795 4.169454 11.308850 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518793 1.506664 2.483359 17 C 7.216294 4.762568 4.810621 3.914174 4.677917 18 C 6.680956 4.355705 4.268602 3.669743 4.344296 19 C 10.414821 8.933272 8.936879 8.922528 9.254908 20 C 7.408285 5.334106 5.287142 4.936554 5.475473 21 C 8.397400 6.367041 6.524175 6.143348 6.765254 22 C 9.284328 7.446923 7.594037 7.342822 7.879598 23 C 9.285498 7.636692 7.628364 7.536952 7.918400 24 C 8.402849 6.804498 6.607801 6.599984 6.859455 25 C 7.418383 5.607364 5.350819 5.237074 5.548806 26 C 3.205123 2.506570 1.523981 2.531171 3.006484 27 C 3.592950 3.568787 2.536968 3.623756 3.675408 28 C 4.221247 4.698802 3.806976 4.768884 4.683793 29 C 4.521301 5.054430 4.348114 5.121327 5.137413 30 C 4.214088 4.367919 3.843128 4.414491 4.679859 31 C 3.558429 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460902 5.181551 6.618765 7.568360 33 H 1.081515 2.856847 3.537784 4.810477 5.840041 34 H 4.349055 2.645333 1.931024 2.509584 3.071827 35 H 4.876849 2.762381 2.165311 1.092980 2.159899 36 H 8.138786 5.719130 5.868577 4.950109 5.679094 37 H 8.632750 6.514257 6.807175 6.304174 7.042530 38 H 10.123215 8.306609 8.554130 8.274254 8.860677 39 H 8.657811 7.269005 6.956983 7.080244 7.202135 40 H 6.865070 5.126929 4.638919 4.612762 4.771656 41 H 3.906432 3.820735 2.739676 3.875073 3.819050 42 H 5.344942 6.099451 5.431050 6.173115 6.106492 43 H 4.867168 5.044431 4.688196 5.085136 5.397051 44 H 2.736017 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001451 4.198233 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239786 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319570 6.777484 27 C 4.886738 7.252577 6.585417 10.596394 7.417766 28 C 6.136789 8.537791 7.935465 11.943675 8.799122 29 C 6.574814 8.974338 8.560616 12.967921 9.573782 30 C 5.854497 8.179356 7.946961 12.750289 9.092482 31 C 4.506595 6.813990 6.585667 11.490530 7.752106 32 H 6.802844 8.040657 7.145078 9.018860 7.253713 33 H 5.688109 7.593658 7.199293 11.311512 8.078147 34 H 2.489309 4.244968 3.229121 7.127217 3.829821 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818110 2.734894 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636445 2.673580 3.405811 40 H 3.776289 4.027405 2.685774 4.597580 2.150696 41 H 4.924932 7.180519 6.337264 9.863890 6.984232 42 H 7.639951 10.041082 9.638728 13.993004 10.647196 43 H 6.488302 8.720044 8.631038 13.624668 9.850633 44 H 3.342960 5.069708 4.941455 9.816849 6.063088 45 H 2.571673 3.923355 3.505835 8.053067 4.429513 46 H 2.756884 4.791185 4.174099 8.553887 5.068601 47 H 2.695080 4.494733 4.395846 9.426927 5.581226 48 H 3.437677 5.711746 5.399167 10.229304 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086633 9.048505 7.955368 6.740412 27 C 8.739098 9.657157 9.422636 8.215970 7.123597 28 C 10.121007 11.043045 10.790860 9.565850 8.493953 29 C 10.854806 11.875918 11.752467 10.585759 9.433728 30 C 10.305455 11.423955 11.461798 10.391241 9.153567 31 C 8.942498 10.082148 10.175659 9.154060 7.887089 32 H 8.053741 8.509261 8.218733 7.431128 6.914213 33 H 9.089961 10.064592 10.129368 9.234851 8.168243 34 H 5.155058 6.041611 5.872899 4.756718 3.573803 35 H 6.798202 8.069746 8.394605 7.545757 6.169691 36 H 2.924851 4.245392 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326809 9.130202 8.762010 7.500268 6.509150 42 H 11.934105 12.945620 12.796049 11.609970 10.478165 43 H 11.013432 12.183986 12.307533 11.286105 10.016414 44 H 7.009675 8.170449 8.489834 7.732956 6.498101 45 H 5.364826 6.456158 6.741676 6.029226 4.846735 46 H 6.425395 7.411065 7.280359 6.125287 4.893891 47 H 6.780582 7.934244 8.075936 7.110766 5.798510 48 H 7.825678 8.926522 8.915932 7.805362 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533409 5.463442 6.245013 7.015341 7.070324 33 H 3.044881 3.539223 3.907249 3.884207 3.429555 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065983 36 H 7.287377 8.326566 9.605336 10.008504 9.167047 37 H 8.326583 9.166236 10.530203 11.147912 10.474844 38 H 10.060564 10.676100 12.062221 12.863701 12.365126 39 H 8.191978 8.270351 9.572101 10.686437 10.632201 40 H 5.930932 6.198310 7.549135 8.540849 8.353769 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969247 4.035039 45 H 3.457249 4.471187 5.688342 6.113787 5.417551 46 H 3.347462 3.694228 4.800333 5.516633 5.290000 47 H 4.007619 4.731012 5.656735 5.990202 5.435516 48 H 2.667859 3.178201 3.938755 4.281078 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966559 4.925384 0.000000 35 H 2.796664 7.125224 4.720291 3.515151 0.000000 36 H 7.805775 8.861827 8.518091 5.285655 5.201921 37 H 9.093321 8.518708 9.255018 5.684083 6.805459 38 H 11.009710 9.277798 10.904878 7.065651 8.938843 39 H 9.467684 7.466509 9.520781 5.037297 8.088515 40 H 7.143578 6.520113 7.581345 2.783054 5.628323 41 H 3.371842 5.124881 4.128239 3.185750 4.516332 42 H 3.388286 7.773737 4.646220 6.937074 6.028485 43 H 2.134549 7.863584 3.942387 6.556769 4.534119 44 H 2.799701 5.165080 2.694308 3.631149 2.580014 45 H 4.099135 4.604478 3.798625 2.526102 3.094583 46 H 4.288497 7.319819 6.177239 2.624049 3.062932 47 H 4.442076 8.545881 6.759355 3.893952 2.514804 48 H 3.111717 7.776598 5.647138 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866624 10.172127 7.449926 5.536340 42 H 11.070715 12.230997 13.937744 11.671641 9.565960 43 H 9.655846 11.097116 13.091940 11.581321 9.260920 44 H 5.955738 7.009145 8.973052 8.261367 6.070411 45 H 4.829084 5.474646 7.277605 6.600985 4.538288 46 H 5.804379 6.861021 8.438277 6.353426 4.009275 47 H 5.388502 6.968872 8.867529 7.527538 5.133054 48 H 6.710700 8.105459 9.918228 8.070875 5.680708 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966558 4.506730 0.000000 45 H 4.552397 7.169208 6.066715 1.778070 0.000000 46 H 3.522715 6.479642 6.126795 4.755431 4.377640 47 H 4.895992 6.910687 6.020165 4.915374 4.848562 48 H 3.518287 5.183627 4.622046 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923765281 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000008 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2415 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000091 -0.000002923 -0.000001236 2 9 -0.000001047 -0.000001296 -0.000000250 3 9 0.000000991 0.000002907 0.000000954 4 8 0.000000459 0.000000877 0.000000264 5 7 -0.000002211 0.000000760 0.000000797 6 7 -0.000001881 0.000001341 0.000001350 7 7 -0.000003126 0.000002071 0.000001821 8 7 0.000000616 -0.000000925 -0.000000550 9 7 0.000001274 0.000001240 0.000000120 10 6 -0.000002534 0.000002290 0.000001502 11 6 -0.000002336 0.000001351 0.000001087 12 6 -0.000001406 -0.000000313 0.000000263 13 6 -0.000000107 -0.000000089 0.000000131 14 6 0.000000563 -0.000001069 -0.000000570 15 6 0.000001798 -0.000000881 -0.000000896 16 6 0.000000349 -0.000001542 -0.000000749 17 6 0.000000191 -0.000002609 -0.000001095 18 6 0.000000437 -0.000001506 -0.000000761 19 6 0.000001258 0.000000716 0.000000130 20 6 0.000000594 -0.000000911 -0.000000546 21 6 0.000000193 -0.000001414 -0.000000660 22 6 0.000000274 -0.000000798 -0.000000429 23 6 0.000000919 0.000000221 -0.000000192 24 6 0.000001331 0.000000729 -0.000000278 25 6 0.000001245 0.000000130 -0.000000276 26 6 -0.000000025 0.000000373 0.000000186 27 6 0.000000581 0.000001439 0.000000441 28 6 0.000000529 0.000001886 0.000000474 29 6 0.000000054 0.000001178 0.000000523 30 6 -0.000000385 0.000000079 0.000000163 31 6 -0.000000517 -0.000000210 -0.000000165 32 1 -0.000002831 0.000002909 0.000002008 33 1 -0.000002583 0.000000822 0.000001101 34 1 0.000000515 0.000000544 0.000000064 35 1 0.000000120 -0.000001757 -0.000000754 36 1 0.000000041 -0.000003299 -0.000001361 37 1 -0.000000249 -0.000002241 -0.000000851 38 1 0.000000068 -0.000001263 -0.000000519 39 1 0.000001851 0.000001524 0.000000134 40 1 0.000001517 0.000000535 -0.000000186 41 1 0.000000868 0.000002017 0.000000626 42 1 0.000000130 0.000001494 0.000000615 43 1 -0.000000807 -0.000000473 0.000000061 44 1 -0.000001867 -0.000000905 0.000000166 45 1 -0.000001484 -0.000000577 0.000000201 46 1 0.000002278 -0.000000196 -0.000000706 47 1 0.000002307 -0.000001614 -0.000001321 48 1 0.000001956 -0.000000620 -0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000064 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 72 168 DE= -1.68D-11 DEPred=-1.41D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00216 0.00314 0.00431 0.00552 0.00698 Eigenvalues --- 0.00778 0.00961 0.01177 0.01590 0.01667 Eigenvalues --- 0.01791 0.01875 0.01962 0.02053 0.02112 Eigenvalues --- 0.02143 0.02150 0.02163 0.02184 0.02203 Eigenvalues --- 0.02210 0.02214 0.02235 0.02248 0.02257 Eigenvalues --- 0.02269 0.02281 0.02307 0.02412 0.02491 Eigenvalues --- 0.02514 0.03110 0.03611 0.04511 0.04747 Eigenvalues --- 0.05032 0.05367 0.05526 0.05556 0.05640 Eigenvalues --- 0.05690 0.06052 0.06833 0.07147 0.08018 Eigenvalues --- 0.08410 0.08792 0.08999 0.09468 0.12773 Eigenvalues --- 0.14713 0.15418 0.15787 0.15895 0.15951 Eigenvalues --- 0.15975 0.15980 0.15995 0.16004 0.16010 Eigenvalues --- 0.16022 0.16071 0.16452 0.17737 0.18240 Eigenvalues --- 0.19128 0.20021 0.21682 0.21977 0.22216 Eigenvalues --- 0.22587 0.22882 0.23040 0.23622 0.23857 Eigenvalues --- 0.24396 0.24531 0.24699 0.24967 0.25005 Eigenvalues --- 0.25119 0.25340 0.25942 0.26536 0.28517 Eigenvalues --- 0.29315 0.30137 0.30594 0.30914 0.32659 Eigenvalues --- 0.33450 0.34119 0.34501 0.34559 0.34645 Eigenvalues --- 0.34724 0.34897 0.35146 0.35317 0.35455 Eigenvalues --- 0.35489 0.35510 0.35552 0.35595 0.35763 Eigenvalues --- 0.35999 0.36035 0.36171 0.37476 0.38266 Eigenvalues --- 0.38468 0.39695 0.40913 0.42494 0.42968 Eigenvalues --- 0.43087 0.43644 0.45590 0.45790 0.45886 Eigenvalues --- 0.46733 0.47192 0.47460 0.47630 0.48043 Eigenvalues --- 0.48166 0.49795 0.50756 0.52062 0.53444 Eigenvalues --- 0.54118 0.54893 0.56054 0.58405 0.60414 Eigenvalues --- 0.66194 0.69093 1.30236 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-8.69689634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16264942D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 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2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 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0.00000 3.14122 D30 0.94811 0.00000 0.00000 0.00001 0.00001 0.94812 D31 3.07511 0.00000 0.00000 0.00001 0.00001 3.07512 D32 -1.09245 0.00000 0.00000 0.00001 0.00001 -1.09245 D33 3.06872 0.00000 0.00000 0.00001 0.00001 3.06873 D34 -1.08746 0.00000 0.00000 0.00001 0.00001 -1.08745 D35 1.02816 0.00000 0.00000 0.00001 0.00001 1.02817 D36 -1.10932 -0.00000 0.00000 0.00001 0.00001 -1.10931 D37 1.01769 -0.00000 0.00000 0.00001 0.00001 1.01770 D38 3.13331 0.00000 0.00000 0.00001 0.00001 3.13331 D39 -1.00990 -0.00000 0.00000 0.00000 0.00000 -1.00989 D40 1.11317 0.00000 0.00000 0.00000 0.00000 1.11317 D41 -3.10525 -0.00000 0.00000 0.00000 0.00000 -3.10524 D42 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12553 D43 -1.00247 0.00000 0.00000 0.00000 0.00000 -1.00247 D44 1.06230 -0.00000 0.00000 0.00000 0.00000 1.06230 D45 1.05324 -0.00000 0.00000 0.00000 0.00000 1.05325 D46 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10687 D47 -1.04211 -0.00000 0.00000 0.00000 0.00000 -1.04210 D48 -0.02084 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.155628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947555 6.664981 2 9 0 -2.011437 10.803154 2.889706 3 9 0 2.350539 9.529342 -0.057306 4 8 0 1.107026 8.410690 4.442321 5 7 0 1.134122 11.170783 5.057476 6 7 0 2.182755 10.901533 5.860783 7 7 0 2.701565 12.555805 4.412611 8 7 0 -0.483079 7.355940 6.490677 9 7 0 3.712698 4.224877 12.039285 10 6 0 3.095446 11.756210 5.439147 11 6 0 1.462037 12.153125 4.199055 12 6 0 -0.086763 10.392970 5.137949 13 6 0 -0.044986 9.172823 4.182743 14 6 0 -1.330248 8.307981 4.366146 15 6 0 -1.303588 7.079398 3.446993 16 6 0 -1.463266 7.860867 5.798776 17 6 0 -2.194692 7.255997 8.035864 18 6 0 -0.876004 7.013153 7.769685 19 6 0 2.938079 4.698187 11.320438 20 6 0 0.107469 6.424418 8.696815 21 6 0 -0.142978 6.372001 10.074300 22 6 0 0.779618 5.803781 10.938390 23 6 0 1.975761 5.285687 10.427632 24 6 0 2.242378 5.340145 9.055287 25 6 0 1.310148 5.907454 8.199253 26 6 0 0.061129 9.664452 2.744145 27 6 0 1.175350 9.353119 1.965879 28 6 0 1.265927 9.842408 0.671869 29 6 0 0.286752 10.640931 0.103439 30 6 0 -0.829746 10.957565 0.870871 31 6 0 -0.920157 10.467486 2.162849 32 1 0 4.075905 11.809017 5.890708 33 1 0 0.774294 12.537275 3.458033 34 1 0 0.973661 7.975162 5.303823 35 1 0 -2.195493 8.928279 4.118786 36 1 0 -2.751202 7.051516 8.938429 37 1 0 -1.057054 6.792578 10.479365 38 1 0 0.584425 5.766335 12.004027 39 1 0 3.171349 4.937357 8.667815 40 1 0 1.505770 5.947124 7.133985 41 1 0 1.965643 8.736297 2.373700 42 1 0 0.400134 11.002534 -0.911405 43 1 0 -1.629005 11.578379 0.483638 44 1 0 -0.935060 11.038163 4.903741 45 1 0 -0.171281 10.052954 6.171627 46 1 0 -0.415670 6.478946 3.655591 47 1 0 -2.191464 6.465231 3.611222 48 1 0 -1.283121 7.386028 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828323 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660492 4.226028 4.800452 0.000000 5 N 5.455276 3.837827 5.507721 2.827943 0.000000 6 N 5.987650 5.140839 6.077404 3.061621 1.348121 7 N 7.641789 5.253896 5.409515 4.441330 2.188839 8 N 2.555507 5.214035 7.458495 2.799410 4.384340 9 N 9.343822 12.639393 13.278566 9.056733 10.180389 10 C 7.260428 5.786901 5.977024 4.017459 2.082112 11 C 6.583991 3.949916 5.078413 3.767098 1.345143 12 C 4.072452 2.987845 5.803186 2.416292 1.449838 13 C 4.022170 2.863015 4.882997 1.405475 2.479374 14 C 2.842635 2.978218 5.882758 2.440627 3.840142 15 C 3.723297 3.831185 5.624498 2.928153 5.027476 16 C 1.734116 4.173756 7.184888 2.957817 4.272177 17 C 1.716956 6.252907 9.556496 5.014800 5.939474 18 C 2.539531 6.282318 8.831963 4.117872 5.355612 19 C 8.188707 11.525866 12.374906 8.027697 9.185503 20 C 3.984513 7.575329 9.555446 4.800533 6.068508 21 C 4.696659 8.645499 10.901186 6.118656 7.058883 22 C 6.071681 9.877502 11.715499 7.007288 7.969664 23 C 6.755359 10.156797 11.317375 6.807664 8.011322 24 C 6.293534 9.271127 10.029975 5.656565 7.155911 25 C 4.977566 7.949345 9.075860 4.519069 6.132241 26 C 5.240831 2.369253 3.620467 2.355763 2.961730 27 C 6.417435 3.621004 2.346359 2.650586 3.586582 28 C 7.575754 4.072216 1.343909 4.036258 4.584267 29 C 7.801876 3.615422 2.349614 4.946991 5.053836 30 C 6.868976 2.344340 3.607707 4.795093 4.629244 31 C 5.549111 1.353472 4.062838 3.679114 3.618502 32 H 8.065803 6.861013 6.599444 4.739271 3.123412 33 H 6.731845 3.330236 4.887721 4.255377 2.134243 34 H 4.165473 4.768261 5.749171 0.974504 3.209117 35 H 2.834442 2.249372 6.202212 3.358454 4.122657 36 H 2.452821 7.156053 10.634408 6.078509 6.864830 37 H 4.417725 8.637042 11.407146 6.614184 7.305259 38 H 6.771091 10.732144 12.757552 8.027773 8.818436 39 H 7.120633 9.729100 9.893825 5.846389 7.486017 40 H 4.918535 7.346133 8.078402 3.670587 5.633527 41 H 6.582488 4.511688 2.585895 2.263279 3.717634 42 H 8.834336 4.505982 2.589181 5.989969 6.016194 43 H 7.291882 2.556637 4.508652 5.761188 5.359197 44 H 4.094697 2.295682 6.138704 3.359559 2.079119 45 H 3.531295 3.836663 6.740426 2.705845 2.048158 46 H 4.207416 4.672454 5.544586 2.582476 5.136192 47 H 3.481101 4.401201 6.593684 3.918619 5.940824 48 H 4.619263 3.528195 4.881581 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480476 6.441965 0.000000 9 N 9.224551 11.339881 7.628574 0.000000 10 C 1.319566 1.359512 5.768356 10.033134 0.000000 11 C 2.201649 1.320677 5.661095 11.375051 2.088874 12 C 2.435536 3.602603 3.348208 10.005484 3.474997 13 C 3.281324 4.363594 2.969773 10.016367 4.256143 14 C 4.615370 5.856764 2.477441 10.048886 5.712126 15 C 5.708738 6.853080 3.164447 10.350792 6.722555 16 C 4.747943 6.427264 1.301709 8.885661 6.007070 17 C 6.097782 8.073987 2.308075 7.753214 7.414878 18 C 5.302774 7.402023 1.381215 6.860040 6.610629 19 C 8.298183 10.464998 6.488032 1.157928 9.188581 20 C 5.691612 7.916922 2.466480 5.385885 6.925924 21 C 6.609041 8.853564 3.731777 4.830894 7.807800 22 C 7.330618 9.584858 4.877064 3.508257 8.428294 23 C 7.241317 9.463714 5.082465 2.596092 8.246595 24 C 6.413847 8.592499 4.250737 3.508548 7.414181 25 C 5.583073 7.776584 2.869320 4.832097 6.709203 26 C 3.968009 4.256243 4.434173 11.372007 4.565695 27 C 4.310769 4.309644 5.216599 11.584925 4.639527 28 C 5.374677 4.839083 6.565065 12.913616 5.453139 29 C 6.067104 5.297832 7.223615 13.977384 6.132079 30 C 5.829025 5.250567 6.683869 13.809285 6.075699 31 C 4.846770 4.747566 5.348164 12.568910 5.340413 32 H 2.099628 2.152039 6.401108 9.770163 1.080738 33 H 3.229957 2.150799 6.133853 12.303172 3.150019 34 H 3.214927 4.976163 1.978421 8.181283 4.337811 35 H 5.108556 6.101349 3.321217 10.943629 6.142849 36 H 6.974128 8.972898 3.350902 7.706309 8.280242 37 H 6.979338 9.173195 4.068962 5.637107 8.202724 38 H 8.164825 10.402346 5.836389 3.487611 9.234797 39 H 6.665444 8.738891 4.893292 3.488194 7.544986 40 H 5.159992 7.246411 2.520739 5.647888 6.256598 41 H 4.110369 4.391740 4.985090 10.808729 4.448966 42 H 7.003604 6.004530 8.298707 14.987664 6.939903 43 H 6.625807 5.928408 7.431464 14.701726 6.849024 44 H 3.264256 3.971082 4.035025 10.905893 4.128829 45 H 2.521546 4.196623 2.733660 9.136804 3.756210 46 H 5.583364 6.871568 2.968396 9.613042 6.584719 47 H 6.623827 7.853601 3.464564 10.531408 7.699817 48 H 6.029616 6.830789 4.169445 11.308831 6.893035 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550137 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956856 2.518792 1.506664 2.483360 17 C 7.216275 4.762549 4.810614 3.914175 4.677926 18 C 6.680954 4.355698 4.268597 3.669741 4.344294 19 C 10.414840 8.933275 8.936875 8.922523 9.254893 20 C 7.408292 5.334104 5.287138 4.936552 5.475465 21 C 8.397379 6.367018 6.524160 6.143343 6.765252 22 C 9.284315 7.446905 7.594023 7.342816 7.879593 23 C 9.285514 7.636694 7.628360 7.536947 7.918386 24 C 8.402893 6.804519 6.607809 6.599981 6.859434 25 C 7.418426 5.607387 5.350829 5.237072 5.548787 26 C 3.205121 2.506573 1.523982 2.531171 3.006485 27 C 3.592951 3.568788 2.536969 3.623757 3.675410 28 C 4.221246 4.698804 3.806977 4.768886 4.683796 29 C 4.521294 5.054432 4.348115 5.121329 5.137416 30 C 4.214077 4.367922 3.843130 4.414492 4.679862 31 C 3.558422 3.090521 2.553830 3.112258 3.643513 32 H 3.132476 4.460901 5.181544 6.618763 7.568354 33 H 1.081515 2.856848 3.537790 4.810477 5.840046 34 H 4.349069 2.645338 1.931025 2.509583 3.071820 35 H 4.876844 2.762382 2.165312 1.092980 2.159899 36 H 8.138762 5.719108 5.868569 4.950110 5.679106 37 H 8.632703 6.514216 6.807150 6.304167 7.042535 38 H 10.123185 8.306581 8.554111 8.274248 8.860676 39 H 8.657879 7.269041 6.957000 7.080243 7.202109 40 H 6.865142 5.126974 4.638944 4.612762 4.771629 41 H 3.906438 3.820734 2.739675 3.875073 3.819049 42 H 5.344933 6.099453 5.431051 6.173117 6.106496 43 H 4.867155 5.044434 4.688197 5.085137 5.397055 44 H 2.736018 1.091208 2.188964 2.810529 4.234354 45 H 3.312021 1.091441 2.178587 2.765483 4.189008 46 H 6.001453 4.198231 2.769886 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169639 1.092015 48 H 5.788087 4.239788 2.812116 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715929 3.024269 2.501930 3.721212 1.401048 22 C 5.973086 4.402285 3.774169 2.455047 2.421081 23 C 6.315438 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400449 26 C 3.861020 6.236319 5.758790 10.319565 6.777481 27 C 4.886739 7.252573 6.585412 10.596385 7.417760 28 C 6.136789 8.537789 7.935462 11.943665 8.799117 29 C 6.574815 8.974336 8.560613 12.967914 9.573779 30 C 5.854498 8.179353 7.946960 12.750285 9.092481 31 C 4.506595 6.813986 6.585665 11.490528 7.752105 32 H 6.802849 8.040651 7.145086 9.018897 7.253732 33 H 5.688106 7.593636 7.199288 11.311528 8.078151 34 H 2.489309 4.244963 3.229117 7.127212 3.829816 35 H 2.120823 4.259111 4.328721 9.803623 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818107 2.734899 2.724664 4.588569 2.160819 38 H 6.861869 5.068423 4.649415 2.673560 3.405615 39 H 6.185301 5.879613 4.636445 2.673580 3.405811 40 H 3.776290 4.027400 2.685773 4.597580 2.150696 41 H 4.924931 7.180513 6.337258 9.863877 6.984224 42 H 7.639952 10.041080 9.638725 13.992996 10.647192 43 H 6.488302 8.720041 8.631036 13.624666 9.850631 44 H 3.342948 5.069679 4.941440 9.816848 6.063079 45 H 2.571671 3.923333 3.505826 8.053068 4.429510 46 H 2.756883 4.791192 4.174093 8.553865 5.068588 47 H 2.695082 4.494750 4.395847 9.426912 5.581220 48 H 3.437679 5.711755 5.399165 10.229287 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429137 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038225 9.086620 9.048501 7.955375 6.740421 27 C 8.739082 9.657140 9.422628 8.215973 7.123603 28 C 10.120991 11.043028 10.790852 9.565852 8.493958 29 C 10.854792 11.875904 11.752461 10.585763 9.433734 30 C 10.305443 11.423944 11.461795 10.391247 9.153575 31 C 8.942487 10.082138 10.175658 9.154068 7.887098 32 H 8.053729 8.509257 8.218766 7.431196 6.914277 33 H 9.089939 10.064577 10.129381 9.234890 8.168281 34 H 5.155042 6.041597 5.872895 4.756725 3.573814 35 H 6.798200 8.069744 8.394604 7.545757 6.169692 36 H 2.924855 4.245395 5.261184 5.279989 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875939 39 H 3.875715 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326789 9.130182 8.761999 7.500268 6.509154 42 H 11.934091 12.945605 12.796042 11.609972 10.478170 43 H 11.013422 12.183977 12.307531 11.286112 10.016422 44 H 7.009647 8.170426 8.489831 7.732972 6.498117 45 H 5.364800 6.456138 6.741676 6.029246 4.846758 46 H 6.425389 7.411054 7.280339 6.125259 4.893864 47 H 6.780588 7.934245 8.075922 7.110739 5.798484 48 H 7.825675 8.926515 8.915917 7.805341 6.523515 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533393 5.463418 6.244983 7.015310 7.070300 33 H 3.044889 3.539240 3.907265 3.884214 3.429554 34 H 3.199745 3.616810 5.002702 5.884060 5.638978 35 H 2.742979 4.022199 4.969739 5.021726 4.065983 36 H 7.287372 8.326562 9.605333 10.008502 9.167044 37 H 8.326561 9.166211 10.530179 11.147890 10.474824 38 H 10.060545 10.676078 12.062199 12.863681 12.365109 39 H 8.191993 8.270363 9.572111 10.686448 10.632215 40 H 5.930953 6.198330 7.549153 8.540866 8.353786 41 H 2.150785 1.082290 2.146932 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746512 3.990518 4.917612 4.969257 4.035050 45 H 3.457250 4.471185 5.688342 6.113788 5.417556 46 H 3.347465 3.694231 4.800338 5.516638 5.290005 47 H 4.007619 4.731013 5.656737 5.990206 5.435519 48 H 2.667859 3.178201 3.938757 4.281082 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376306 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434405 4.966567 4.925400 0.000000 35 H 2.796665 7.125222 4.720285 3.515151 0.000000 36 H 7.805771 8.861817 8.518064 5.285649 5.201923 37 H 9.093301 8.518667 9.254970 5.684060 6.805455 38 H 11.009695 9.277775 10.904847 7.065632 8.938840 39 H 9.467699 7.466609 9.520843 5.037313 8.088517 40 H 7.143598 6.520208 7.581409 2.783086 5.628326 41 H 3.371842 5.124857 4.128259 3.185745 4.516330 42 H 3.388286 7.773702 4.646226 6.937073 6.028486 43 H 2.134548 7.863561 3.942379 6.556770 4.534120 44 H 2.799712 5.165083 2.694309 3.631151 2.580011 45 H 4.099141 4.604482 3.798625 2.526103 3.094590 46 H 4.288501 7.319812 6.177248 2.624037 3.062932 47 H 4.442077 8.545877 6.759357 3.893945 2.514805 48 H 3.111721 7.776585 5.647144 3.725479 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294403 4.960136 4.302289 0.000000 40 H 4.753684 4.298189 4.959726 2.479197 0.000000 41 H 8.257286 8.866596 10.172101 7.449936 5.536359 42 H 11.070713 12.230975 13.937724 11.671652 9.565976 43 H 9.655843 11.097097 13.091925 11.581335 9.260937 44 H 5.955706 7.009098 8.973019 8.261397 6.070446 45 H 4.829060 5.474601 7.277575 6.601020 4.538333 46 H 5.804388 6.861022 8.438270 6.353392 4.009238 47 H 5.388522 6.968890 8.867536 7.527502 5.133013 48 H 6.710712 8.105461 9.918224 8.070849 5.680682 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484838 5.966568 4.506740 0.000000 45 H 4.552392 7.169209 6.066720 1.778069 0.000000 46 H 3.522716 6.479648 6.126800 4.755429 4.377636 47 H 4.895992 6.910691 6.020168 4.915370 4.848563 48 H 3.518284 5.183633 4.622051 4.442282 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927202815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000008 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 3209 2678. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000027 -0.000002987 -0.000001275 2 9 -0.000000761 -0.000001398 -0.000000226 3 9 0.000001238 0.000002838 0.000000737 4 8 0.000000375 0.000000711 0.000000126 5 7 -0.000001314 0.000000778 0.000000834 6 7 -0.000002310 0.000001240 0.000000647 7 7 -0.000002427 0.000002121 0.000001334 8 7 0.000000410 -0.000000899 -0.000000382 9 7 0.000001245 0.000001278 0.000000163 10 6 -0.000003015 0.000002431 0.000002176 11 6 -0.000002874 0.000001203 0.000001642 12 6 -0.000001818 -0.000000469 0.000000366 13 6 -0.000000035 0.000000391 -0.000000411 14 6 0.000000359 -0.000001377 -0.000000726 15 6 0.000002125 -0.000000725 -0.000000768 16 6 0.000000771 -0.000001471 -0.000000878 17 6 0.000000185 -0.000002685 -0.000001250 18 6 0.000000537 -0.000001567 -0.000000615 19 6 0.000001191 0.000000720 0.000000025 20 6 0.000000804 -0.000000996 -0.000000617 21 6 0.000000256 -0.000001428 -0.000000846 22 6 0.000000668 -0.000001069 -0.000000510 23 6 0.000000819 0.000000301 -0.000000398 24 6 0.000001578 0.000000600 0.000000430 25 6 0.000000709 0.000000392 -0.000000192 26 6 -0.000000184 0.000000469 0.000000310 27 6 0.000000457 0.000001616 0.000000359 28 6 0.000000338 0.000001773 0.000001120 29 6 0.000000154 0.000001161 0.000000322 30 6 -0.000000494 0.000000127 0.000000084 31 6 -0.000000441 -0.000000416 0.000000572 32 1 -0.000002788 0.000002987 0.000001934 33 1 -0.000002616 0.000000694 0.000000978 34 1 0.000000463 0.000000567 0.000000213 35 1 0.000000102 -0.000001653 -0.000000786 36 1 0.000000013 -0.000003229 -0.000001401 37 1 -0.000000301 -0.000002300 -0.000000894 38 1 0.000000076 -0.000001316 -0.000000600 39 1 0.000001750 0.000001631 0.000000169 40 1 0.000001522 0.000000610 -0.000000213 41 1 0.000000863 0.000002048 0.000000493 42 1 0.000000078 0.000001528 0.000000542 43 1 -0.000000789 -0.000000445 -0.000000028 44 1 -0.000001825 -0.000000797 -0.000000022 45 1 -0.000001388 -0.000000524 0.000000177 46 1 0.000002186 -0.000000216 -0.000000747 47 1 0.000002172 -0.000001679 -0.000001286 48 1 0.000001908 -0.000000567 -0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003229 RMS 0.000001263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000517 RMS 0.000000126 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 72 169 DE= 3.96D-11 DEPred=-2.16D-11 R=-1.84D+00 Trust test=-1.84D+00 RLast= 7.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00215 0.00320 0.00443 0.00566 0.00733 Eigenvalues --- 0.00847 0.00969 0.01183 0.01628 0.01668 Eigenvalues --- 0.01792 0.01875 0.01962 0.02053 0.02112 Eigenvalues --- 0.02145 0.02151 0.02163 0.02184 0.02203 Eigenvalues --- 0.02210 0.02214 0.02235 0.02248 0.02258 Eigenvalues --- 0.02269 0.02281 0.02308 0.02422 0.02492 Eigenvalues --- 0.02517 0.03138 0.03611 0.04517 0.04759 Eigenvalues --- 0.05086 0.05379 0.05523 0.05559 0.05640 Eigenvalues --- 0.05689 0.06066 0.06832 0.07147 0.08040 Eigenvalues --- 0.08412 0.08791 0.08989 0.09464 0.12786 Eigenvalues --- 0.14733 0.15440 0.15789 0.15894 0.15951 Eigenvalues --- 0.15975 0.15980 0.15995 0.16004 0.16010 Eigenvalues --- 0.16023 0.16073 0.16452 0.17741 0.18238 Eigenvalues --- 0.19214 0.20169 0.21685 0.21981 0.22211 Eigenvalues --- 0.22612 0.22882 0.23043 0.23626 0.23860 Eigenvalues --- 0.24397 0.24532 0.24698 0.24968 0.25013 Eigenvalues --- 0.25118 0.25343 0.25944 0.26536 0.28510 Eigenvalues --- 0.29315 0.30147 0.30650 0.30913 0.32658 Eigenvalues --- 0.33447 0.34130 0.34498 0.34560 0.34646 Eigenvalues --- 0.34724 0.34896 0.35142 0.35321 0.35451 Eigenvalues --- 0.35489 0.35508 0.35553 0.35595 0.35768 Eigenvalues --- 0.35999 0.36035 0.36172 0.37418 0.38361 Eigenvalues --- 0.38443 0.39698 0.40903 0.42507 0.42969 Eigenvalues --- 0.43214 0.43650 0.45598 0.45787 0.45887 Eigenvalues --- 0.46741 0.47190 0.47466 0.47630 0.48042 Eigenvalues --- 0.48178 0.49798 0.50751 0.52106 0.53456 Eigenvalues --- 0.54119 0.54938 0.56054 0.59137 0.60453 Eigenvalues --- 0.66342 0.69307 1.30234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.54654302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.15474559D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62099 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 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0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07921 0.00000 0.00000 -0.00001 -0.00001 -3.07922 D13 0.07111 -0.00000 0.00000 -0.00001 -0.00001 0.07109 D14 -1.57194 -0.00000 0.00000 -0.00001 -0.00001 -1.57195 D15 2.57305 0.00000 0.00000 -0.00001 -0.00001 2.57305 D16 0.52042 -0.00000 0.00000 -0.00001 -0.00001 0.52041 D17 1.49293 -0.00000 0.00000 0.00000 0.00000 1.49294 D18 -0.64525 0.00000 0.00000 0.00000 0.00000 -0.64525 D19 -2.69789 0.00000 0.00000 0.00000 0.00000 -2.69788 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12765 D28 0.01258 -0.00000 0.00000 0.00000 0.00000 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-0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.347224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947539 6.664974 2 9 0 -2.011435 10.803162 2.889714 3 9 0 2.350522 9.529335 -0.057320 4 8 0 1.107024 8.410685 4.442313 5 7 0 1.134137 11.170774 5.057471 6 7 0 2.182762 10.901522 5.860787 7 7 0 2.701590 12.555790 4.412615 8 7 0 -0.483076 7.355948 6.490681 9 7 0 3.712698 4.224892 12.039298 10 6 0 3.095459 11.756197 5.439158 11 6 0 1.462060 12.153114 4.199052 12 6 0 -0.086756 10.392971 5.137944 13 6 0 -0.044986 9.172824 4.182739 14 6 0 -1.330250 8.307986 4.366147 15 6 0 -1.303598 7.079404 3.446992 16 6 0 -1.463264 7.860869 5.798777 17 6 0 -2.194696 7.255981 8.035858 18 6 0 -0.876003 7.013151 7.769685 19 6 0 2.938080 4.698199 11.320448 20 6 0 0.107469 6.424420 8.696818 21 6 0 -0.142993 6.371973 10.074298 22 6 0 0.779602 5.803757 10.938390 23 6 0 1.975762 5.285695 10.427638 24 6 0 2.242396 5.340184 9.055299 25 6 0 1.310165 5.907489 8.199262 26 6 0 0.061126 9.664453 2.744142 27 6 0 1.175342 9.353116 1.965870 28 6 0 1.265914 9.842405 0.671860 29 6 0 0.286739 10.640930 0.103435 30 6 0 -0.829755 10.957569 0.870872 31 6 0 -0.920160 10.467490 2.162851 32 1 0 4.075914 11.809002 5.890725 33 1 0 0.774325 12.537261 3.458022 34 1 0 0.973662 7.975165 5.303820 35 1 0 -2.195494 8.928287 4.118792 36 1 0 -2.751209 7.051494 8.938419 37 1 0 -1.057084 6.792524 10.479358 38 1 0 0.584396 5.766288 12.004024 39 1 0 3.171379 4.937421 8.667831 40 1 0 1.505801 5.947182 7.133997 41 1 0 1.965635 8.736291 2.373687 42 1 0 0.400116 11.002532 -0.911411 43 1 0 -1.629013 11.578385 0.483643 44 1 0 -0.935045 11.038172 4.903732 45 1 0 -0.171277 10.052958 6.171622 46 1 0 -0.415683 6.478948 3.655585 47 1 0 -2.191477 6.465240 3.611225 48 1 0 -1.283137 7.386037 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828327 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226026 4.800454 0.000000 5 N 5.455294 3.837829 5.507722 2.827940 0.000000 6 N 5.987661 5.140840 6.077420 3.061625 1.348120 7 N 7.641807 5.253906 5.409528 4.441330 2.188839 8 N 2.555507 5.214031 7.458498 2.799410 4.384332 9 N 9.343823 12.639391 13.278584 9.056742 10.180381 10 C 7.260441 5.786908 5.977049 4.017465 2.082111 11 C 6.584011 3.949925 5.078414 3.767094 1.345142 12 C 4.072470 2.987839 5.803185 2.416293 1.449838 13 C 4.022176 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882757 2.440625 3.840141 15 C 3.723283 3.831183 5.624497 2.928152 5.027475 16 C 1.734116 4.173754 7.184888 2.957816 4.272177 17 C 1.716956 6.252909 9.556499 5.014804 5.939488 18 C 2.539531 6.282317 8.831968 4.117876 5.355614 19 C 8.188708 11.525864 12.374922 8.027705 9.185495 20 C 3.984514 7.575327 9.555454 4.800538 6.068506 21 C 4.696659 8.645505 10.901203 6.118672 7.058902 22 C 6.071681 9.877506 11.715518 7.007303 7.969679 23 C 6.755360 10.156795 11.317388 6.807671 8.011316 24 C 6.293536 9.271119 10.029980 5.656561 7.155882 25 C 4.977568 7.949335 9.075861 4.519062 6.132210 26 C 5.240834 2.369252 3.620467 2.355764 2.961731 27 C 6.417436 3.621003 2.346359 2.650587 3.586583 28 C 7.575754 4.072216 1.343909 4.036259 4.584268 29 C 7.801876 3.615422 2.349614 4.946992 5.053840 30 C 6.868976 2.344341 3.607707 4.795093 4.629248 31 C 5.549113 1.353472 4.062838 3.679113 3.618504 32 H 8.065813 6.861020 6.599477 4.739279 3.123412 33 H 6.731868 3.330245 4.887704 4.255367 2.134242 34 H 4.165476 4.768257 5.749174 0.974504 3.209106 35 H 2.834440 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156054 10.634410 6.078514 6.864848 37 H 4.417724 8.637054 11.407169 6.614206 7.305298 38 H 6.771090 10.732152 12.757576 8.027793 8.818463 39 H 7.120634 9.729086 9.893823 5.846377 7.485970 40 H 4.918538 7.346117 8.078392 3.670564 5.633473 41 H 6.582491 4.511687 2.585894 2.263282 3.717633 42 H 8.834334 4.505982 2.589182 5.989971 6.016198 43 H 7.291883 2.556638 4.508652 5.761188 5.359202 44 H 4.094725 2.295672 6.138695 3.359560 2.079119 45 H 3.531313 3.836653 6.740428 2.705850 2.048157 46 H 4.207404 4.672452 5.544584 2.582477 5.136191 47 H 3.481079 4.401199 6.593683 3.918618 5.940823 48 H 4.619249 3.528192 4.881580 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480463 6.441957 0.000000 9 N 9.224537 11.339863 7.628576 0.000000 10 C 1.319566 1.359512 5.768345 10.033114 0.000000 11 C 2.201648 1.320678 5.661088 11.375039 2.088874 12 C 2.435536 3.602604 3.348205 10.005485 3.474997 13 C 3.281327 4.363597 2.969774 10.016373 4.256148 14 C 4.615369 5.856767 2.477443 10.048892 5.712128 15 C 5.708739 6.853084 3.164455 10.350806 6.722561 16 C 4.747939 6.427265 1.301709 8.885663 6.007067 17 C 6.097790 8.074000 2.308075 7.753214 7.414886 18 C 5.302770 7.402023 1.381215 6.860040 6.610624 19 C 8.298170 10.464981 6.488034 1.157928 9.188562 20 C 5.691604 7.916915 2.466481 5.385886 6.925913 21 C 6.609056 8.853581 3.731779 4.830893 7.807814 22 C 7.330629 9.584870 4.877066 3.508256 8.428303 23 C 7.241304 9.463699 5.082466 2.596092 8.246578 24 C 6.413809 8.592459 4.250737 3.508548 7.414136 25 C 5.583033 7.776545 2.869319 4.832098 6.709160 26 C 3.968017 4.256252 4.434174 11.372015 4.565707 27 C 4.310781 4.309653 5.216602 11.584938 4.639545 28 C 5.374691 4.839098 6.565067 12.913630 5.453161 29 C 6.067117 5.297851 7.223616 13.977395 6.132101 30 C 5.829035 5.250585 6.683869 13.809292 6.075717 31 C 4.846776 4.747578 5.348163 12.568914 5.340426 32 H 2.099629 2.152039 6.401096 9.770138 1.080738 33 H 3.229956 2.150800 6.133847 12.303162 3.150019 34 H 3.214919 4.976154 1.978422 8.181291 4.337804 35 H 5.108555 6.101355 3.321217 10.943631 6.142851 36 H 6.974139 8.972914 3.350902 7.706310 8.280253 37 H 6.979374 9.173235 4.068966 5.637106 8.202760 38 H 8.164850 10.402372 5.836392 3.487609 9.234821 39 H 6.665386 8.738828 4.893291 3.488196 7.544919 40 H 5.159925 7.246346 2.520736 5.647889 6.256529 41 H 4.110382 4.391746 4.985095 10.808746 4.448983 42 H 7.003620 6.004551 8.298708 14.987677 6.939928 43 H 6.625817 5.928428 7.431464 14.701731 6.849042 44 H 3.264253 3.971080 4.035028 10.905897 4.128826 45 H 2.521543 4.196621 2.733657 9.136806 3.756206 46 H 5.583367 6.871571 2.968407 9.613061 6.584725 47 H 6.623827 7.853605 3.464572 10.531422 7.699821 48 H 6.029620 6.830796 4.169452 11.308847 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956859 2.518793 1.506664 2.483359 17 C 7.216291 4.762565 4.810620 3.914174 4.677919 18 C 6.680957 4.355705 4.268602 3.669743 4.344295 19 C 10.414829 8.933276 8.936881 8.922528 9.254905 20 C 7.408289 5.334108 5.287142 4.936554 5.475471 21 C 8.397398 6.367039 6.524174 6.143347 6.765253 22 C 9.284329 7.446922 7.594036 7.342821 7.879597 23 C 9.285505 7.636695 7.628366 7.536951 7.918397 24 C 8.402861 6.804504 6.607805 6.599984 6.859451 25 C 7.418394 5.607370 5.350823 5.237074 5.548803 26 C 3.205123 2.506570 1.523981 2.531171 3.006484 27 C 3.592951 3.568787 2.536968 3.623756 3.675409 28 C 4.221248 4.698802 3.806976 4.768885 4.683794 29 C 4.521301 5.054430 4.348114 5.121327 5.137414 30 C 4.214087 4.367919 3.843128 4.414491 4.679859 31 C 3.558429 3.090517 2.553828 3.112257 3.643511 32 H 3.132475 4.460902 5.181551 6.618766 7.568361 33 H 1.081515 2.856847 3.537785 4.810477 5.840042 34 H 4.349057 2.645334 1.931024 2.509584 3.071826 35 H 4.876849 2.762381 2.165311 1.092980 2.159899 36 H 8.138781 5.719126 5.868576 4.950109 5.679096 37 H 8.632743 6.514251 6.807172 6.304173 7.042531 38 H 10.123212 8.306606 8.554129 8.274254 8.860677 39 H 8.657828 7.269015 6.956989 7.080244 7.202130 40 H 6.865086 5.126940 4.638926 4.612762 4.771651 41 H 3.906434 3.820735 2.739676 3.875074 3.819050 42 H 5.344941 6.099451 5.431050 6.173116 6.106493 43 H 4.867167 5.044431 4.688196 5.085136 5.397052 44 H 2.736016 1.091208 2.188963 2.810533 4.234355 45 H 3.312019 1.091441 2.178588 2.765482 4.189008 46 H 6.001452 4.198233 2.769887 2.164881 1.091995 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788089 4.239786 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319572 6.777485 27 C 4.886739 7.252577 6.585417 10.596396 7.417767 28 C 6.136789 8.537791 7.935465 11.943677 8.799123 29 C 6.574814 8.974338 8.560616 12.967924 9.573783 30 C 5.854496 8.179354 7.946961 12.750291 9.092483 31 C 4.506595 6.813989 6.585666 11.490532 7.752107 32 H 6.802845 8.040656 7.145080 9.018873 7.253719 33 H 5.688109 7.593654 7.199293 11.311519 8.078150 34 H 2.489309 4.244968 3.229122 7.127219 3.829822 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734895 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685773 4.597581 2.150696 41 H 4.924932 7.180519 6.337265 9.863892 6.984233 42 H 7.639951 10.041081 9.638728 13.993007 10.647197 43 H 6.488301 8.720042 8.631037 13.624670 9.850633 44 H 3.342958 5.069704 4.941454 9.816852 6.063088 45 H 2.571672 3.923351 3.505835 8.053071 4.429515 46 H 2.756884 4.791186 4.174098 8.553883 5.068599 47 H 2.695080 4.494736 4.395846 9.426924 5.581225 48 H 3.437677 5.711747 5.399167 10.229301 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086632 9.048506 7.955372 6.740416 27 C 8.739097 9.657157 9.422638 8.215974 7.123601 28 C 10.121006 11.043044 10.790862 9.565854 8.493957 29 C 10.854805 11.875918 11.752469 10.585763 9.433731 30 C 10.305454 11.423954 11.461800 10.391245 9.153571 31 C 8.942497 10.082147 10.175661 9.154063 7.887092 32 H 8.053741 8.509264 8.218744 7.431146 6.914229 33 H 9.089959 10.064592 10.129373 9.234861 8.168253 34 H 5.155056 6.041610 5.872901 4.756722 3.573808 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924852 4.245392 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326808 9.130202 8.762012 7.500272 6.509154 42 H 11.934104 12.945619 12.796051 11.609973 10.478168 43 H 11.013431 12.183986 12.307534 11.286109 10.016417 44 H 7.009672 8.170448 8.489837 7.732962 6.498106 45 H 5.364824 6.456157 6.741680 6.029233 4.846742 46 H 6.425394 7.411063 7.280355 6.125282 4.893886 47 H 6.780582 7.934243 8.075933 7.110760 5.798505 48 H 7.825677 8.926521 8.915929 7.805358 6.523531 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533408 5.463440 6.245011 7.015338 7.070322 33 H 3.044882 3.539225 3.907251 3.884208 3.429555 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287376 8.326566 9.605335 10.008503 9.167046 37 H 8.326580 9.166233 10.530200 11.147909 10.474840 38 H 10.060563 10.676099 12.062220 12.863700 12.365124 39 H 8.191984 8.270357 9.572107 10.686443 10.632207 40 H 5.930938 6.198317 7.549141 8.540855 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969247 4.035039 45 H 3.457248 4.471186 5.688342 6.113787 5.417551 46 H 3.347464 3.694230 4.800336 5.516635 5.290002 47 H 4.007619 4.731013 5.656736 5.990203 5.435516 48 H 2.667859 3.178202 3.938756 4.281079 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376320 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966561 4.925386 0.000000 35 H 2.796664 7.125225 4.720290 3.515151 0.000000 36 H 7.805773 8.861825 8.518086 5.285655 5.201921 37 H 9.093317 8.518701 9.255011 5.684080 6.805458 38 H 11.009709 9.277797 10.904875 7.065650 8.938843 39 H 9.467689 7.466534 9.520796 5.037303 8.088517 40 H 7.143583 6.520134 7.581359 2.783062 5.628324 41 H 3.371842 5.124880 4.128242 3.185750 4.516332 42 H 3.388286 7.773734 4.646221 6.937074 6.028485 43 H 2.134549 7.863582 3.942386 6.556769 4.534119 44 H 2.799701 5.165080 2.694307 3.631149 2.580014 45 H 4.099135 4.604479 3.798624 2.526102 3.094584 46 H 4.288499 7.319820 6.177241 2.624047 3.062932 47 H 4.442076 8.545882 6.759356 3.893951 2.514804 48 H 3.111718 7.776597 5.647139 3.725486 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866621 10.172126 7.449932 5.536347 42 H 11.070714 12.230994 13.937743 11.671647 9.565966 43 H 9.655844 11.097112 13.091938 11.581326 9.260925 44 H 5.955733 7.009139 8.973049 8.261375 6.070419 45 H 4.829079 5.474639 7.277603 6.600995 4.538299 46 H 5.804381 6.861021 8.438275 6.353419 4.009268 47 H 5.388505 6.968875 8.867529 7.527531 5.133047 48 H 6.710702 8.105459 9.918227 8.070870 5.680703 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966558 4.506730 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522717 6.479644 6.126797 4.755431 4.377640 47 H 4.895993 6.910688 6.020165 4.915373 4.848563 48 H 3.518286 5.183629 4.622047 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922995362 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000009 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2581 2509. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2037 58. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000137 -0.000002915 -0.000001236 2 9 -0.000001073 -0.000001289 -0.000000252 3 9 0.000000977 0.000002910 0.000000971 4 8 0.000000456 0.000000901 0.000000274 5 7 -0.000002264 0.000000775 0.000000786 6 7 -0.000001878 0.000001376 0.000001413 7 7 -0.000003168 0.000002065 0.000001822 8 7 0.000000631 -0.000000929 -0.000000626 9 7 0.000001339 0.000001200 0.000000170 10 6 -0.000002489 0.000002264 0.000001478 11 6 -0.000002321 0.000001344 0.000001047 12 6 -0.000001361 -0.000000290 0.000000249 13 6 -0.000000106 -0.000000134 0.000000158 14 6 0.000000562 -0.000001056 -0.000000543 15 6 0.000001783 -0.000000899 -0.000000907 16 6 0.000000289 -0.000001527 -0.000000761 17 6 0.000000172 -0.000002586 -0.000001092 18 6 0.000000399 -0.000001507 -0.000000727 19 6 0.000000937 0.000000911 -0.000000157 20 6 0.000000578 -0.000000900 -0.000000558 21 6 0.000000202 -0.000001421 -0.000000558 22 6 0.000000458 -0.000000865 -0.000000486 23 6 0.000001050 0.000000139 -0.000000052 24 6 0.000001289 0.000000709 -0.000000101 25 6 0.000001351 0.000000069 -0.000000289 26 6 -0.000000029 0.000000369 0.000000191 27 6 0.000000576 0.000001430 0.000000459 28 6 0.000000551 0.000001901 0.000000412 29 6 0.000000032 0.000001181 0.000000551 30 6 -0.000000386 0.000000070 0.000000169 31 6 -0.000000497 -0.000000200 -0.000000224 32 1 -0.000002830 0.000002905 0.000002016 33 1 -0.000002572 0.000000822 0.000001115 34 1 0.000000527 0.000000536 0.000000055 35 1 0.000000128 -0.000001770 -0.000000749 36 1 0.000000043 -0.000003301 -0.000001349 37 1 -0.000000264 -0.000002215 -0.000000854 38 1 0.000000050 -0.000001234 -0.000000558 39 1 0.000001812 0.000001529 0.000000113 40 1 0.000001502 0.000000530 -0.000000209 41 1 0.000000878 0.000002012 0.000000635 42 1 0.000000135 0.000001491 0.000000620 43 1 -0.000000803 -0.000000479 0.000000067 44 1 -0.000001863 -0.000000912 0.000000183 45 1 -0.000001494 -0.000000583 0.000000202 46 1 0.000002280 -0.000000195 -0.000000706 47 1 0.000002317 -0.000001609 -0.000001322 48 1 0.000001957 -0.000000622 -0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000382 RMS 0.000000086 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 72 170 DE= -2.68D-11 DEPred=-2.35D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00217 0.00294 0.00422 0.00514 0.00643 Eigenvalues --- 0.00765 0.00963 0.01177 0.01571 0.01668 Eigenvalues --- 0.01792 0.01878 0.01964 0.02050 0.02112 Eigenvalues --- 0.02144 0.02150 0.02163 0.02185 0.02203 Eigenvalues --- 0.02210 0.02214 0.02235 0.02248 0.02257 Eigenvalues --- 0.02269 0.02282 0.02308 0.02407 0.02492 Eigenvalues --- 0.02516 0.03108 0.03611 0.04510 0.04750 Eigenvalues --- 0.04999 0.05361 0.05551 0.05554 0.05640 Eigenvalues --- 0.05707 0.06046 0.06833 0.07155 0.08024 Eigenvalues --- 0.08413 0.08865 0.09124 0.09558 0.12825 Eigenvalues --- 0.14729 0.15445 0.15807 0.15894 0.15951 Eigenvalues --- 0.15977 0.15981 0.15995 0.16004 0.16010 Eigenvalues --- 0.16022 0.16076 0.16457 0.17745 0.18248 Eigenvalues --- 0.19160 0.20054 0.21664 0.21978 0.22254 Eigenvalues --- 0.22597 0.22879 0.23036 0.23627 0.23856 Eigenvalues --- 0.24397 0.24537 0.24704 0.24966 0.25013 Eigenvalues --- 0.25119 0.25339 0.25943 0.26536 0.28606 Eigenvalues --- 0.29322 0.30203 0.30665 0.30919 0.32652 Eigenvalues --- 0.33462 0.34140 0.34509 0.34560 0.34646 Eigenvalues --- 0.34724 0.34898 0.35166 0.35322 0.35457 Eigenvalues --- 0.35489 0.35512 0.35554 0.35597 0.35776 Eigenvalues --- 0.35996 0.36036 0.36173 0.37566 0.38405 Eigenvalues --- 0.38528 0.39702 0.40983 0.42512 0.42963 Eigenvalues --- 0.43283 0.43652 0.45592 0.45798 0.45899 Eigenvalues --- 0.46737 0.47198 0.47530 0.47635 0.48042 Eigenvalues --- 0.48187 0.49806 0.50780 0.52056 0.53458 Eigenvalues --- 0.54119 0.54879 0.56055 0.60344 0.61321 Eigenvalues --- 0.66543 0.70774 1.30229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-1.74082646D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17408196D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06253 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64647 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62099 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85971 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-5.923028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947587 6.664992 2 9 0 -2.011444 10.803140 2.889692 3 9 0 2.350561 9.529353 -0.057289 4 8 0 1.107031 8.410703 4.442331 5 7 0 1.134100 11.170799 5.057480 6 7 0 2.182735 10.901556 5.860788 7 7 0 2.701536 12.555826 4.412609 8 7 0 -0.483080 7.355928 6.490673 9 7 0 3.712693 4.224844 12.039267 10 6 0 3.095423 11.756234 5.439146 11 6 0 1.462010 12.153138 4.199056 12 6 0 -0.086777 10.392974 5.137951 13 6 0 -0.044986 9.172825 4.182746 14 6 0 -1.330243 8.307975 4.366144 15 6 0 -1.303567 7.079387 3.446996 16 6 0 -1.463265 7.860866 5.798776 17 6 0 -2.194683 7.256026 8.035875 18 6 0 -0.876000 7.013158 7.769686 19 6 0 2.938074 4.698160 11.320424 20 6 0 0.107470 6.424414 8.696813 21 6 0 -0.142953 6.372040 10.074304 22 6 0 0.779641 5.803812 10.938391 23 6 0 1.975758 5.285668 10.427622 24 6 0 2.242351 5.340083 9.055271 25 6 0 1.310123 5.907401 8.199240 26 6 0 0.061132 9.664452 2.744148 27 6 0 1.175360 9.353125 1.965889 28 6 0 1.265942 9.842414 0.671878 29 6 0 0.286766 10.640929 0.103441 30 6 0 -0.829741 10.957556 0.870865 31 6 0 -0.920156 10.467478 2.162843 32 1 0 4.075882 11.809047 5.890706 33 1 0 0.774265 12.537285 3.458034 34 1 0 0.973662 7.975165 5.303828 35 1 0 -2.195492 8.928264 4.118777 36 1 0 -2.751188 7.051559 8.938445 37 1 0 -1.057008 6.792658 10.479375 38 1 0 0.584467 5.766399 12.004033 39 1 0 3.171302 4.937256 8.667792 40 1 0 1.505726 5.947038 7.133967 41 1 0 1.965655 8.736310 2.373717 42 1 0 0.400152 11.002531 -0.911403 43 1 0 -1.629001 11.578364 0.483627 44 1 0 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6.252902 9.556493 5.014793 5.939450 18 C 2.539531 6.282319 8.831958 4.117868 5.355608 19 C 8.188705 11.525873 12.374892 8.027693 9.185523 20 C 3.984513 7.575334 9.555439 4.800529 6.068515 21 C 4.696660 8.645493 10.901166 6.118638 7.058858 22 C 6.071682 9.877499 11.715478 7.007271 7.969648 23 C 6.755358 10.156804 11.317363 6.807660 8.011340 24 C 6.293532 9.271144 10.029977 5.656577 7.155962 25 C 4.977565 7.949363 9.075865 4.519085 6.132291 26 C 5.240823 2.369254 3.620467 2.355763 2.961730 27 C 6.417430 3.621004 2.346359 2.650584 3.586583 28 C 7.575752 4.072217 1.343908 4.036257 4.584267 29 C 7.801874 3.615421 2.349614 4.946990 5.053834 30 C 6.868971 2.344340 3.607707 4.795093 4.629243 31 C 5.549103 1.353472 4.062838 3.679114 3.618502 32 H 8.065775 6.861011 6.599423 4.739262 3.123413 33 H 6.731813 3.330232 4.887725 4.255379 2.134243 34 H 4.165465 4.768265 5.749167 0.974504 3.209128 35 H 2.834442 2.249373 6.202212 3.358454 4.122657 36 H 2.452822 7.156046 10.634404 6.078501 6.864800 37 H 4.417727 8.637025 11.407117 6.614154 7.305204 38 H 6.771093 10.732134 12.757523 8.027748 8.818402 39 H 7.120630 9.729125 9.893837 5.846415 7.486093 40 H 4.918531 7.346161 8.078422 3.670627 5.633611 41 H 6.582484 4.511688 2.585896 2.263277 3.717635 42 H 8.834334 4.505982 2.589181 5.989968 6.016192 43 H 7.291876 2.556635 4.508652 5.761188 5.359195 44 H 4.094658 2.295689 6.138710 3.359559 2.079119 45 H 3.531260 3.836669 6.740425 2.705842 2.048158 46 H 4.207437 4.672456 5.544586 2.582474 5.136191 47 H 3.481133 4.401206 6.593687 3.918618 5.940825 48 H 4.619281 3.528200 4.881584 3.307362 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480491 6.441976 0.000000 9 N 9.224579 11.339912 7.628571 0.000000 10 C 1.319566 1.359512 5.768369 10.033168 0.000000 11 C 2.201649 1.320677 5.661105 11.375075 2.088875 12 C 2.435536 3.602602 3.348217 10.005497 3.474996 13 C 3.281323 4.363590 2.969775 10.016366 4.256139 14 C 4.615370 5.856760 2.477438 10.048879 5.712123 15 C 5.708737 6.853075 3.164434 10.350768 6.722550 16 C 4.747943 6.427260 1.301709 8.885658 6.007068 17 C 6.097760 8.073964 2.308076 7.753213 7.414856 18 C 5.302772 7.402020 1.381215 6.860038 6.610627 19 C 8.298210 10.465026 6.488029 1.157928 9.188612 20 C 5.691623 7.916931 2.466480 5.385884 6.925934 21 C 6.609014 8.853537 3.731774 4.830894 7.807773 22 C 7.330602 9.584842 4.877061 3.508257 8.428278 23 C 7.241341 9.463738 5.082463 2.596091 8.246622 24 C 6.413911 8.592561 4.250738 3.508546 7.414248 25 C 5.583135 7.776642 2.869323 4.832095 6.709267 26 C 3.968006 4.256235 4.434174 11.372004 4.565686 27 C 4.310764 4.309634 5.216597 11.584916 4.639515 28 C 5.374670 4.839071 6.565064 12.913606 5.453124 29 C 6.067097 5.297818 7.223615 13.977376 6.132064 30 C 5.829020 5.250555 6.683871 13.809283 6.075689 31 C 4.846768 4.747557 5.348167 12.568911 5.340406 32 H 2.099628 2.152040 6.401121 9.770202 1.080738 33 H 3.229957 2.150798 6.133862 12.303194 3.150019 34 H 3.214939 4.976171 1.978421 8.181280 4.337818 35 H 5.108557 6.101346 3.321217 10.943627 6.142847 36 H 6.974099 8.972867 3.350903 7.706307 8.280213 37 H 6.979279 9.173135 4.068957 5.637107 8.202663 38 H 8.164787 10.402308 5.836386 3.487611 9.234758 39 H 6.665539 8.738985 4.893294 3.488191 7.545089 40 H 5.160095 7.246504 2.520743 5.647886 6.256701 41 H 4.110363 4.391732 4.985086 10.808715 4.448953 42 H 7.003597 6.004515 8.298707 14.987655 6.939887 43 H 6.625803 5.928397 7.431467 14.701727 6.849014 44 H 3.264257 3.971084 4.035030 10.905905 4.128832 45 H 2.521547 4.196625 2.733671 9.136818 3.756212 46 H 5.583361 6.871561 2.968379 9.613012 6.584710 47 H 6.623826 7.853597 3.464547 10.531378 7.699812 48 H 6.029616 6.830785 4.169435 11.308807 6.893030 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550137 0.000000 14 C 4.754985 2.547374 1.559964 0.000000 15 C 5.827260 3.914047 2.551046 1.534592 0.000000 16 C 5.435066 2.956853 2.518790 1.506664 2.483361 17 C 7.216252 4.762527 4.810604 3.914176 4.677937 18 C 6.680950 4.355693 4.268593 3.669739 4.344290 19 C 10.414862 8.933286 8.936874 8.922517 9.254871 20 C 7.408298 5.334107 5.287136 4.936549 5.475454 21 C 8.397354 6.366997 6.524144 6.143337 6.765248 22 C 9.284299 7.446891 7.594010 7.342811 7.879584 23 C 9.285534 7.636704 7.628360 7.536942 7.918368 24 C 8.402945 6.804553 6.607823 6.599979 6.859407 25 C 7.418476 5.607423 5.350845 5.237071 5.548762 26 C 3.205117 2.506574 1.523983 2.531172 3.006487 27 C 3.592948 3.568789 2.536969 3.623757 3.675411 28 C 4.221241 4.698806 3.806977 4.768887 4.683799 29 C 4.521287 5.054434 4.348116 5.121330 5.137421 30 C 4.214070 4.367925 3.843131 4.414494 4.679867 31 C 3.558417 3.090524 2.553832 3.112260 3.643516 32 H 3.132476 4.460901 5.181539 6.618760 7.568347 33 H 1.081515 2.856849 3.537791 4.810476 5.840047 34 H 4.349077 2.645344 1.931026 2.509580 3.071810 35 H 4.876841 2.762384 2.165312 1.092980 2.159899 36 H 8.138732 5.719082 5.868558 4.950112 5.679119 37 H 8.632648 6.514172 6.807123 6.304160 7.042539 38 H 10.123151 8.306554 8.554091 8.274241 8.860671 39 H 8.657958 7.269093 6.957025 7.080242 7.202075 40 H 6.865224 5.127035 4.638978 4.612764 4.771593 41 H 3.906436 3.820733 2.739673 3.875072 3.819049 42 H 5.344925 6.099454 5.431052 6.173119 6.106501 43 H 4.867148 5.044436 4.688198 5.085139 5.397060 44 H 2.736021 1.091208 2.188965 2.810527 4.234354 45 H 3.312022 1.091441 2.178586 2.765483 4.189007 46 H 6.001450 4.198230 2.769884 2.164881 1.091995 47 H 6.785700 4.710393 3.502151 2.169639 1.092015 48 H 5.788087 4.239791 2.812118 2.173153 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737124 6.608792 5.702115 0.000000 20 C 3.595723 2.535414 1.474244 4.227955 0.000000 21 C 4.715927 3.024272 2.501930 3.721211 1.401048 22 C 5.973084 4.402287 3.774169 2.455046 2.421080 23 C 6.315437 5.195704 4.263962 1.438163 2.789793 24 C 5.539919 4.939360 3.765106 2.454998 2.421154 25 C 4.155711 3.758875 2.487238 3.722133 1.400449 26 C 3.861019 6.236312 5.758786 10.319562 6.777479 27 C 4.886738 7.252568 6.585408 10.596376 7.417755 28 C 6.136790 8.537785 7.935458 11.943656 8.799112 29 C 6.574815 8.974333 8.560611 12.967908 9.573776 30 C 5.854498 8.179349 7.946958 12.750284 9.092480 31 C 4.506596 6.813981 6.585664 11.490529 7.752106 32 H 6.802847 8.040629 7.145086 9.018933 7.253744 33 H 5.688102 7.593613 7.199284 11.311548 8.078156 34 H 2.489307 4.244956 3.229112 7.127209 3.829813 35 H 2.120823 4.259112 4.328721 9.803622 5.703623 36 H 3.488731 1.079879 2.209932 6.601516 2.936600 37 H 4.818103 2.734906 2.724664 4.588569 2.160819 38 H 6.861866 5.068426 4.649415 2.673560 3.405614 39 H 6.185302 5.879609 4.636445 2.673578 3.405811 40 H 3.776292 4.027395 2.685772 4.597579 2.150697 41 H 4.924929 7.180507 6.337251 9.863865 6.984215 42 H 7.639953 10.041077 9.638722 13.992988 10.647189 43 H 6.488302 8.720037 8.631036 13.624667 9.850632 44 H 3.342939 5.069651 4.941431 9.816858 6.063079 45 H 2.571666 3.923306 3.505820 8.053081 4.429513 46 H 2.756884 4.791203 4.174088 8.553837 5.068574 47 H 2.695082 4.494767 4.395842 9.426883 5.581206 48 H 3.437680 5.711765 5.399162 10.229264 6.520971 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791602 2.429137 1.399064 0.000000 25 C 2.417268 2.791969 2.407345 1.386970 0.000000 26 C 8.038211 9.086607 9.048499 7.955386 6.740434 27 C 8.739063 9.657122 9.422621 8.215979 7.123612 28 C 10.120973 11.043011 10.790844 9.565858 8.493966 29 C 10.854777 11.875890 11.752456 10.585770 9.433743 30 C 10.305432 11.423933 11.461795 10.391258 9.153587 31 C 8.942476 10.082129 10.175660 9.154081 7.887113 32 H 8.053701 8.509240 8.218796 7.431271 6.914346 33 H 9.089916 10.064562 10.129397 9.234936 8.168325 34 H 5.155025 6.041582 5.872892 4.756738 3.573831 35 H 6.798199 8.069743 8.394603 7.545758 6.169695 36 H 2.924861 4.245398 5.261182 5.279984 4.283663 37 H 1.084665 2.135835 3.386940 3.876057 3.403822 38 H 2.149370 1.084013 2.156818 3.409622 3.875939 39 H 3.875715 3.409778 2.155857 1.084140 2.150513 40 H 3.397698 3.875739 3.392124 2.145325 1.083807 41 H 8.326767 9.130160 8.761988 7.500272 6.509161 42 H 11.934076 12.945590 12.796036 11.609978 10.478178 43 H 11.013412 12.183969 12.307532 11.286124 10.016435 44 H 7.009624 8.170412 8.489839 7.733002 6.498147 45 H 5.364777 6.456123 6.741688 6.029283 4.846797 46 H 6.425382 7.411042 7.280315 6.125225 4.893832 47 H 6.780588 7.934238 8.075898 7.110700 5.798446 48 H 7.825670 8.926506 8.915898 7.805316 6.523493 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394881 2.381546 2.718953 2.393299 1.384759 32 H 5.533383 5.463403 6.244965 7.015293 7.070288 33 H 3.044891 3.539244 3.907268 3.884214 3.429551 34 H 3.199745 3.616807 5.002700 5.884058 5.638978 35 H 2.742979 4.022198 4.969739 5.021727 4.065985 36 H 7.287365 8.326556 9.605329 10.008498 9.167040 37 H 8.326535 9.166183 10.530152 11.147866 10.474803 38 H 10.060525 10.676052 12.062174 12.863659 12.365092 39 H 8.192014 8.270380 9.572127 10.686465 10.632235 40 H 5.930981 6.198355 7.549175 8.540888 8.353810 41 H 2.150784 1.082290 2.146933 3.405935 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166446 1.083593 44 H 2.746517 3.990523 4.917619 4.969264 4.035057 45 H 3.457251 4.471184 5.688342 6.113790 5.417559 46 H 3.347465 3.694230 4.800339 5.516641 5.290008 47 H 4.007622 4.731015 5.656741 5.990212 5.435525 48 H 2.667863 3.178204 3.938762 4.281088 3.911023 31 32 33 34 35 31 C 0.000000 32 H 6.376297 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434406 4.966573 4.925409 0.000000 35 H 2.796666 7.125221 4.720282 3.515150 0.000000 36 H 7.805765 8.861788 8.518034 5.285641 5.201925 37 H 9.093280 8.518603 9.254919 5.684033 6.805451 38 H 11.009680 9.277733 10.904815 7.065611 8.938838 39 H 9.467721 7.466725 9.520914 5.037337 8.088520 40 H 7.143624 6.520318 7.581482 2.783128 5.628330 41 H 3.371841 5.124841 4.128265 3.185741 4.516328 42 H 3.388286 7.773683 4.646226 6.937071 6.028487 43 H 2.134548 7.863549 3.942374 6.556770 4.534121 44 H 2.799719 5.165086 2.694312 3.631156 2.580011 45 H 4.099144 4.604484 3.798626 2.526108 3.094593 46 H 4.288502 7.319801 6.177248 2.624023 3.062931 47 H 4.442082 8.545870 6.759358 3.893934 2.514806 48 H 3.111726 7.776578 5.647148 3.725471 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304721 0.000000 38 H 4.709146 2.464189 0.000000 39 H 6.294396 4.960137 4.302290 0.000000 40 H 4.753675 4.298189 4.959726 2.479197 0.000000 41 H 8.257279 8.866565 10.172071 7.449951 5.536385 42 H 11.070711 12.230951 13.937701 11.671667 9.565996 43 H 9.655839 11.097078 13.091910 11.581355 9.260959 44 H 5.955673 7.009053 8.972992 8.261443 6.070497 45 H 4.829028 5.474552 7.277547 6.601074 4.538398 46 H 5.804403 6.861024 8.438261 6.353349 4.009192 47 H 5.388544 6.968906 8.867538 7.527450 5.132957 48 H 6.710725 8.105464 9.918218 8.070817 5.680652 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528864 0.000000 44 H 4.484841 5.966576 4.506747 0.000000 45 H 4.552389 7.169210 6.066724 1.778068 0.000000 46 H 3.522713 6.479651 6.126803 4.755426 4.377631 47 H 4.895991 6.910698 6.020176 4.915370 4.848562 48 H 3.518285 5.183639 4.622058 4.442286 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650744 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8930826348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000012 0.000019 -0.000022 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000003 -0.000003021 -0.000001352 2 9 -0.000000522 -0.000001495 -0.000000178 3 9 0.000001457 0.000002793 0.000000564 4 8 0.000000387 0.000000477 0.000000063 5 7 -0.000000607 0.000000885 0.000000695 6 7 -0.000002403 0.000000913 0.000000215 7 7 -0.000002046 0.000001954 0.000001035 8 7 0.000000177 -0.000000886 -0.000000156 9 7 0.000001136 0.000001340 0.000000098 10 6 -0.000003421 0.000002741 0.000002664 11 6 -0.000003190 0.000001322 0.000002025 12 6 -0.000002341 -0.000000820 0.000000461 13 6 -0.000000041 0.000000932 -0.000000809 14 6 0.000000209 -0.000001660 -0.000000815 15 6 0.000002410 -0.000000511 -0.000000625 16 6 0.000001116 -0.000001470 -0.000000970 17 6 0.000000219 -0.000002713 -0.000001333 18 6 0.000000661 -0.000001653 -0.000000512 19 6 0.000001602 0.000000468 0.000000406 20 6 0.000000991 -0.000001058 -0.000000699 21 6 0.000000245 -0.000001398 -0.000001103 22 6 0.000000760 -0.000001142 -0.000000508 23 6 0.000000608 0.000000430 -0.000000679 24 6 0.000001742 0.000000509 0.000000696 25 6 0.000000184 0.000000656 -0.000000150 26 6 -0.000000391 0.000000502 0.000000477 27 6 0.000000572 0.000001711 0.000000142 28 6 0.000000039 0.000001724 0.000001660 29 6 0.000000258 0.000001141 0.000000147 30 6 -0.000000463 0.000000143 -0.000000016 31 6 -0.000000558 -0.000000492 0.000001083 32 1 -0.000002791 0.000003029 0.000001853 33 1 -0.000002629 0.000000582 0.000000892 34 1 0.000000444 0.000000591 0.000000334 35 1 0.000000059 -0.000001535 -0.000000846 36 1 0.000000015 -0.000003176 -0.000001432 37 1 -0.000000305 -0.000002336 -0.000000933 38 1 0.000000110 -0.000001354 -0.000000599 39 1 0.000001708 0.000001665 0.000000194 40 1 0.000001505 0.000000643 -0.000000207 41 1 0.000000865 0.000002075 0.000000402 42 1 0.000000027 0.000001541 0.000000537 43 1 -0.000000763 -0.000000439 -0.000000077 44 1 -0.000001820 -0.000000667 -0.000000209 45 1 -0.000001267 -0.000000464 0.000000207 46 1 0.000002117 -0.000000239 -0.000000770 47 1 0.000002049 -0.000001720 -0.000001267 48 1 0.000001884 -0.000000519 -0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003421 RMS 0.000001306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001041 RMS 0.000000245 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 72 76 93 164 170 171 DE= 8.14D-11 DEPred=-5.92D-11 R=-1.37D+00 Trust test=-1.37D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00217 0.00333 0.00446 0.00578 0.00743 Eigenvalues --- 0.00901 0.01019 0.01189 0.01660 0.01693 Eigenvalues --- 0.01794 0.01880 0.01970 0.02053 0.02112 Eigenvalues --- 0.02146 0.02155 0.02164 0.02185 0.02204 Eigenvalues --- 0.02210 0.02215 0.02235 0.02248 0.02259 Eigenvalues --- 0.02270 0.02281 0.02312 0.02435 0.02492 Eigenvalues --- 0.02536 0.03175 0.03609 0.04521 0.04773 Eigenvalues --- 0.05168 0.05391 0.05551 0.05555 0.05638 Eigenvalues --- 0.05707 0.06087 0.06831 0.07171 0.08078 Eigenvalues --- 0.08427 0.08886 0.09056 0.09546 0.12845 Eigenvalues --- 0.14733 0.15481 0.15806 0.15894 0.15951 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16011 Eigenvalues --- 0.16025 0.16081 0.16443 0.17748 0.18237 Eigenvalues --- 0.19291 0.20410 0.21679 0.21993 0.22248 Eigenvalues --- 0.22720 0.22888 0.23072 0.23626 0.23870 Eigenvalues --- 0.24401 0.24527 0.24704 0.24967 0.25030 Eigenvalues --- 0.25115 0.25345 0.25952 0.26550 0.28594 Eigenvalues --- 0.29316 0.30247 0.30807 0.30922 0.32610 Eigenvalues --- 0.33456 0.34157 0.34508 0.34561 0.34646 Eigenvalues --- 0.34724 0.34897 0.35148 0.35324 0.35456 Eigenvalues --- 0.35489 0.35511 0.35556 0.35600 0.35778 Eigenvalues --- 0.35991 0.36032 0.36173 0.37493 0.38394 Eigenvalues --- 0.38667 0.39703 0.40992 0.42527 0.42998 Eigenvalues --- 0.43426 0.43675 0.45620 0.45800 0.45899 Eigenvalues --- 0.46759 0.47197 0.47515 0.47635 0.48039 Eigenvalues --- 0.48175 0.49796 0.50773 0.52144 0.53468 Eigenvalues --- 0.54120 0.54947 0.56051 0.60324 0.62051 Eigenvalues --- 0.66676 0.71068 1.30229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.94993518D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17402011D-03 Quartic linear search produced a step of -0.77594. Iteration 1 RMS(Cart)= 0.00004105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06253 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71773 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64647 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62099 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85971 -0.00000 -0.00000 0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91251 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90981 0.00000 -0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92874 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89909 0.00000 0.00000 -0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 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3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.646754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947542 6.664976 2 9 0 -2.011439 10.803153 2.889706 3 9 0 2.350535 9.529345 -0.057310 4 8 0 1.107023 8.410684 4.442315 5 7 0 1.134130 11.170773 5.057475 6 7 0 2.182755 10.901521 5.860792 7 7 0 2.701581 12.555793 4.412625 8 7 0 -0.483078 7.355945 6.490678 9 7 0 3.712702 4.224889 12.039288 10 6 0 3.095451 11.756198 5.439166 11 6 0 1.462053 12.153115 4.199059 12 6 0 -0.086761 10.392969 5.137944 13 6 0 -0.044988 9.172821 4.182739 14 6 0 -1.330252 8.307983 4.366145 15 6 0 -1.303599 7.079401 3.446990 16 6 0 -1.463267 7.860866 5.798775 17 6 0 -2.194694 7.255988 8.035861 18 6 0 -0.876003 7.013153 7.769685 19 6 0 2.938083 4.698197 11.320440 20 6 0 0.107471 6.424422 8.696816 21 6 0 -0.142981 6.371995 10.074299 22 6 0 0.779616 5.803777 10.938390 23 6 0 1.975765 5.285695 10.427633 24 6 0 2.242387 5.340164 9.055290 25 6 0 1.310156 5.907471 8.199255 26 6 0 0.061126 9.664451 2.744142 27 6 0 1.175347 9.353119 1.965875 28 6 0 1.265923 9.842410 0.671865 29 6 0 0.286747 10.640932 0.103437 30 6 0 -0.829751 10.957565 0.870870 31 6 0 -0.920160 10.467485 2.162847 32 1 0 4.075906 11.809003 5.890734 33 1 0 0.774318 12.537265 3.458030 34 1 0 0.973661 7.975164 5.303821 35 1 0 -2.195496 8.928284 4.118790 36 1 0 -2.751204 7.051503 8.938424 37 1 0 -1.057062 6.792562 10.479362 38 1 0 0.584419 5.766324 12.004026 39 1 0 3.171362 4.937384 8.667819 40 1 0 1.505782 5.947148 7.133988 41 1 0 1.965641 8.736297 2.373695 42 1 0 0.400128 11.002535 -0.911408 43 1 0 -1.629010 11.578379 0.483638 44 1 0 -0.935051 11.038168 4.903730 45 1 0 -0.171286 10.052955 6.171622 46 1 0 -0.415685 6.478944 3.655584 47 1 0 -2.191479 6.465238 3.611220 48 1 0 -1.283135 7.386034 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828326 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660493 4.226027 4.800453 0.000000 5 N 5.455286 3.837834 5.507718 2.827941 0.000000 6 N 5.987653 5.140845 6.077413 3.061625 1.348120 7 N 7.641798 5.253912 5.409523 4.441332 2.188839 8 N 2.555507 5.214032 7.458497 2.799408 4.384330 9 N 9.343822 12.639391 13.278571 9.056735 10.180376 10 C 7.260432 5.786913 5.977041 4.017464 2.082112 11 C 6.584004 3.949931 5.078410 3.767096 1.345142 12 C 4.072464 2.987844 5.803182 2.416293 1.449838 13 C 4.022174 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882761 2.440626 3.840141 15 C 3.723288 3.831179 5.624504 2.928154 5.027476 16 C 1.734116 4.173754 7.184890 2.957816 4.272175 17 C 1.716956 6.252909 9.556499 5.014801 5.939477 18 C 2.539531 6.282317 8.831966 4.117873 5.355606 19 C 8.188707 11.525863 12.374910 8.027699 9.185489 20 C 3.984514 7.575327 9.555449 4.800533 6.068499 21 C 4.696659 8.645500 10.901192 6.118661 7.058882 22 C 6.071682 9.877502 11.715505 7.007293 7.969660 23 C 6.755359 10.156795 11.317379 6.807665 8.011310 24 C 6.293534 9.271123 10.029976 5.656562 7.155890 25 C 4.977566 7.949340 9.075860 4.519064 6.132220 26 C 5.240834 2.369253 3.620467 2.355763 2.961732 27 C 6.417438 3.621004 2.346359 2.650586 3.586580 28 C 7.575757 4.072216 1.343909 4.036258 4.584266 29 C 7.801879 3.615422 2.349614 4.946991 5.053839 30 C 6.868978 2.344340 3.607707 4.795093 4.629250 31 C 5.549114 1.353472 4.062838 3.679113 3.618507 32 H 8.065804 6.861026 6.599468 4.739278 3.123412 33 H 6.731862 3.330252 4.887704 4.255370 2.134242 34 H 4.165475 4.768260 5.749173 0.974504 3.209105 35 H 2.834441 2.249368 6.202216 3.358453 4.122656 36 H 2.452821 7.156054 10.634410 6.078510 6.864836 37 H 4.417725 8.637045 11.407154 6.614191 7.305266 38 H 6.771092 10.732145 12.757559 8.027779 8.818436 39 H 7.120632 9.729093 9.893824 5.846383 7.485989 40 H 4.918535 7.346125 8.078398 3.670576 5.633497 41 H 6.582492 4.511688 2.585895 2.263280 3.717628 42 H 8.834338 4.505982 2.589182 5.989970 6.016197 43 H 7.291885 2.556637 4.508652 5.761188 5.359205 44 H 4.094719 2.295677 6.138692 3.359560 2.079118 45 H 3.531302 3.836656 6.740426 2.705851 2.048158 46 H 4.207407 4.672449 5.544592 2.582480 5.136193 47 H 3.481088 4.401193 6.593691 3.918621 5.940824 48 H 4.619255 3.528187 4.881588 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441955 0.000000 9 N 9.224531 11.339855 7.628575 0.000000 10 C 1.319566 1.359512 5.768342 10.033106 0.000000 11 C 2.201648 1.320677 5.661086 11.375033 2.088874 12 C 2.435537 3.602603 3.348204 10.005482 3.474997 13 C 3.281327 4.363598 2.969772 10.016368 4.256149 14 C 4.615368 5.856768 2.477442 10.048889 5.712128 15 C 5.708740 6.853086 3.164454 10.350803 6.722562 16 C 4.747937 6.427263 1.301709 8.885662 6.007065 17 C 6.097777 8.073988 2.308075 7.753213 7.414873 18 C 5.302761 7.402014 1.381215 6.860040 6.610616 19 C 8.298163 10.464973 6.488033 1.157928 9.188554 20 C 5.691595 7.916907 2.466481 5.385885 6.925904 21 C 6.609031 8.853556 3.731778 4.830894 7.807787 22 C 7.330606 9.584846 4.877065 3.508256 8.428278 23 C 7.241297 9.463692 5.082466 2.596092 8.246570 24 C 6.413819 8.592468 4.250737 3.508548 7.414147 25 C 5.583044 7.776556 2.869320 4.832097 6.709171 26 C 3.968017 4.256254 4.434173 11.372009 4.565708 27 C 4.310777 4.309651 5.216600 11.584929 4.639540 28 C 5.374687 4.839095 6.565066 12.913620 5.453156 29 C 6.067116 5.297850 7.223615 13.977386 6.132099 30 C 5.829036 5.250587 6.683868 13.809286 6.075718 31 C 4.846779 4.747582 5.348163 12.568910 5.340428 32 H 2.099629 2.152039 6.401093 9.770129 1.080738 33 H 3.229956 2.150799 6.133847 12.303157 3.150019 34 H 3.214917 4.976153 1.978421 8.181285 4.337802 35 H 5.108553 6.101354 3.321216 10.943629 6.142850 36 H 6.974124 8.972900 3.350902 7.706308 8.280238 37 H 6.979337 9.173196 4.068963 5.637106 8.202720 38 H 8.164818 10.402338 5.836390 3.487609 9.234785 39 H 6.665409 8.738852 4.893292 3.488195 7.544944 40 H 5.159955 7.246375 2.520738 5.647888 6.256559 41 H 4.110375 4.391741 4.985092 10.808734 4.448975 42 H 7.003617 6.004550 8.298707 14.987667 6.939925 43 H 6.625819 5.928431 7.431463 14.701726 6.849044 44 H 3.264254 3.971079 4.035028 10.905896 4.128826 45 H 2.521544 4.196621 2.733656 9.136806 3.756208 46 H 5.583369 6.871575 2.968405 9.613055 6.584728 47 H 6.623828 7.853607 3.464574 10.531422 7.699822 48 H 6.029620 6.830797 4.169451 11.308842 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827266 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956858 2.518792 1.506664 2.483360 17 C 7.216280 4.762557 4.810617 3.914175 4.677924 18 C 6.680950 4.355699 4.268598 3.669742 4.344297 19 C 10.414823 8.933273 8.936876 8.922525 9.254903 20 C 7.408282 5.334103 5.287138 4.936553 5.475472 21 C 8.397377 6.367024 6.524164 6.143345 6.765256 22 C 9.284309 7.446909 7.594027 7.342819 7.879599 23 C 9.285499 7.636692 7.628361 7.536949 7.918396 24 C 8.402870 6.804511 6.607807 6.599984 6.859446 25 C 7.418404 5.607379 5.350825 5.237074 5.548799 26 C 3.205126 2.506571 1.523982 2.531172 3.006485 27 C 3.592950 3.568785 2.536968 3.623759 3.675414 28 C 4.221247 4.698801 3.806976 4.768888 4.683800 29 C 4.521301 5.054429 4.348115 5.121330 5.137417 30 C 4.214090 4.367920 3.843129 4.414492 4.679859 31 C 3.558433 3.090519 2.553829 3.112258 3.643510 32 H 3.132476 4.460902 5.181551 6.618765 7.568362 33 H 1.081515 2.856847 3.537789 4.810480 5.840046 34 H 4.349058 2.645334 1.931024 2.509586 3.071829 35 H 4.876848 2.762379 2.165311 1.092980 2.159899 36 H 8.138769 5.719117 5.868572 4.950110 5.679102 37 H 8.632710 6.514227 6.807157 6.304170 7.042536 38 H 10.123184 8.306588 8.554116 8.274250 8.860680 39 H 8.657848 7.269029 6.956995 7.080244 7.202123 40 H 6.865111 5.126959 4.638936 4.612763 4.771643 41 H 3.906431 3.820731 2.739675 3.875077 3.819057 42 H 5.344941 6.099450 5.431051 6.173118 6.106496 43 H 4.867171 5.044432 4.688196 5.085136 5.397050 44 H 2.736015 1.091208 2.188963 2.810532 4.234354 45 H 3.312019 1.091441 2.178588 2.765480 4.189007 46 H 6.001457 4.198234 2.769888 2.164881 1.091995 47 H 6.785705 4.710391 3.502151 2.169638 1.092015 48 H 5.788091 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024269 2.501930 3.721212 1.401048 22 C 5.973087 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454998 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400448 26 C 3.861020 6.236321 5.758791 10.319566 6.777482 27 C 4.886740 7.252576 6.585414 10.596388 7.417762 28 C 6.136791 8.537791 7.935463 11.943668 8.799118 29 C 6.574815 8.974338 8.560615 12.967916 9.573780 30 C 5.854498 8.179354 7.946960 12.750286 9.092481 31 C 4.506595 6.813988 6.585665 11.490528 7.752105 32 H 6.802843 8.040642 7.145070 9.018864 7.253708 33 H 5.688109 7.593645 7.199287 11.311514 8.078144 34 H 2.489310 4.244965 3.229118 7.127213 3.829817 35 H 2.120823 4.259110 4.328720 9.803623 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818108 2.734898 2.724664 4.588569 2.160818 38 H 6.861870 5.068422 4.649415 2.673559 3.405615 39 H 6.185301 5.879613 4.636445 2.673580 3.405811 40 H 3.776289 4.027401 2.685773 4.597580 2.150696 41 H 4.924933 7.180517 6.337261 9.863881 6.984227 42 H 7.639953 10.041082 9.638726 13.992998 10.647193 43 H 6.488302 8.720042 8.631036 13.624666 9.850631 44 H 3.342957 5.069697 4.941450 9.816851 6.063085 45 H 2.571670 3.923339 3.505828 8.053070 4.429511 46 H 2.756883 4.791189 4.174098 8.553878 5.068597 47 H 2.695083 4.494746 4.395852 9.426925 5.581229 48 H 3.437678 5.711752 5.399168 10.229297 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038229 9.086623 9.048501 7.955373 6.740418 27 C 8.739087 9.657145 9.422630 8.215972 7.123601 28 C 10.120996 11.043033 10.790854 9.565852 8.493957 29 C 10.854796 11.875908 11.752462 10.585762 9.433732 30 C 10.305446 11.423946 11.461796 10.391245 9.153573 31 C 8.942490 10.082140 10.175658 9.154065 7.887095 32 H 8.053712 8.509235 8.218734 7.431157 6.914241 33 H 9.089940 10.064575 10.129369 9.234870 8.168262 34 H 5.155046 6.041600 5.872895 4.756723 3.573810 35 H 6.798200 8.069744 8.394603 7.545757 6.169692 36 H 2.924854 4.245394 5.261184 5.279990 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150513 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326795 9.130188 8.762002 7.500269 6.509153 42 H 11.934095 12.945609 12.796044 11.609972 10.478168 43 H 11.013424 12.183979 12.307531 11.286110 10.016419 44 H 7.009660 8.170437 8.489835 7.732970 6.498115 45 H 5.364808 6.456144 6.741678 6.029243 4.846752 46 H 6.425395 7.411063 7.280352 6.125275 4.893879 47 H 6.780593 7.934252 8.075935 7.110757 5.798501 48 H 7.825679 8.926521 8.915926 7.805353 6.523526 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533408 5.463436 6.245005 7.015335 7.070322 33 H 3.044887 3.539228 3.907253 3.884211 3.429561 34 H 3.199745 3.616811 5.002704 5.884061 5.638978 35 H 2.742980 4.022202 4.969742 5.021728 4.065984 36 H 7.287375 8.326565 9.605335 10.008504 9.167046 37 H 8.326567 9.166219 10.530186 11.147897 10.474829 38 H 10.060550 10.676084 12.062205 12.863687 12.365113 39 H 8.191989 8.270360 9.572108 10.686445 10.632211 40 H 5.930946 6.198324 7.549148 8.540861 8.353781 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990509 4.917601 4.969246 4.035040 45 H 3.457249 4.471185 5.688341 6.113786 5.417552 46 H 3.347466 3.694236 4.800342 5.516639 5.290003 47 H 4.007619 4.731018 5.656741 5.990206 5.435515 48 H 2.667859 3.178206 3.938761 4.281082 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971993 4.165201 0.000000 34 H 4.434405 4.966559 4.925388 0.000000 35 H 2.796665 7.125223 4.720291 3.515152 0.000000 36 H 7.805773 8.861808 8.518075 5.285651 5.201922 37 H 9.093306 8.518658 9.254981 5.684066 6.805455 38 H 11.009699 9.277757 10.904850 7.065637 8.938840 39 H 9.467694 7.466562 9.520815 5.037308 8.088517 40 H 7.143591 6.520166 7.581382 2.783076 5.628326 41 H 3.371842 5.124872 4.128243 3.185748 4.516334 42 H 3.388286 7.773729 4.646224 6.937074 6.028488 43 H 2.134549 7.863583 3.942392 6.556770 4.534120 44 H 2.799703 5.165080 2.694306 3.631150 2.580012 45 H 4.099137 4.604480 3.798624 2.526103 3.094581 46 H 4.288498 7.319823 6.177247 2.624051 3.062932 47 H 4.442073 8.545883 6.759358 3.893955 2.514804 48 H 3.111716 7.776597 5.647143 3.725487 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709138 2.464189 0.000000 39 H 6.294403 4.960135 4.302289 0.000000 40 H 4.753685 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866605 10.172109 7.449934 5.536354 42 H 11.070715 12.230982 13.937729 11.671649 9.565971 43 H 9.655845 11.097102 13.091929 11.581330 9.260931 44 H 5.955725 7.009117 8.973034 8.261390 6.070437 45 H 4.829067 5.474613 7.277584 6.601012 4.538321 46 H 5.804384 6.861025 8.438277 6.353409 4.009256 47 H 5.388516 6.968889 8.867541 7.527523 5.133035 48 H 6.710708 8.105463 9.918228 8.070862 5.680695 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484830 5.966557 4.506731 0.000000 45 H 4.552395 7.169207 6.066716 1.778070 0.000000 46 H 3.522726 6.479648 6.126797 4.755431 4.377640 47 H 4.896000 6.910691 6.020162 4.915372 4.848562 48 H 3.518293 5.183632 4.622045 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925775139 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000001 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000004 -0.000016 0.000016 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2794 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 -0.000002852 -0.000001199 2 9 -0.000000883 -0.000001325 -0.000000269 3 9 0.000001112 0.000002825 0.000000800 4 8 0.000000433 0.000000880 0.000000197 5 7 -0.000001788 0.000000946 0.000001099 6 7 -0.000002261 0.000001356 0.000000787 7 7 -0.000002603 0.000002301 0.000001549 8 7 0.000000521 -0.000000902 -0.000000377 9 7 0.000001276 0.000001307 0.000000172 10 6 -0.000002721 0.000002176 0.000001864 11 6 -0.000002779 0.000000907 0.000001341 12 6 -0.000001473 -0.000000217 0.000000249 13 6 -0.000000075 0.000000132 -0.000000177 14 6 0.000000488 -0.000001090 -0.000000685 15 6 0.000001993 -0.000000840 -0.000000835 16 6 0.000000564 -0.000001567 -0.000000782 17 6 0.000000207 -0.000002762 -0.000001243 18 6 0.000000516 -0.000001517 -0.000000714 19 6 0.000001261 0.000000643 0.000000080 20 6 0.000000646 -0.000000964 -0.000000610 21 6 0.000000227 -0.000001429 -0.000000742 22 6 0.000000391 -0.000000946 -0.000000453 23 6 0.000000864 0.000000293 -0.000000279 24 6 0.000001481 0.000000750 -0.000000007 25 6 0.000001001 0.000000232 -0.000000238 26 6 -0.000000008 0.000000430 0.000000183 27 6 0.000000363 0.000001523 0.000000477 28 6 0.000000455 0.000001811 0.000000840 29 6 0.000000147 0.000001161 0.000000386 30 6 -0.000000497 0.000000172 0.000000153 31 6 -0.000000421 -0.000000389 0.000000295 32 1 -0.000002770 0.000002949 0.000001962 33 1 -0.000002603 0.000000828 0.000001060 34 1 0.000000439 0.000000480 0.000000123 35 1 0.000000074 -0.000001774 -0.000000796 36 1 -0.000000004 -0.000003290 -0.000001399 37 1 -0.000000296 -0.000002320 -0.000000861 38 1 0.000000037 -0.000001319 -0.000000558 39 1 0.000001846 0.000001621 0.000000146 40 1 0.000001552 0.000000596 -0.000000176 41 1 0.000000843 0.000002017 0.000000528 42 1 0.000000105 0.000001521 0.000000554 43 1 -0.000000805 -0.000000425 0.000000008 44 1 -0.000001851 -0.000000938 0.000000165 45 1 -0.000001423 -0.000000550 0.000000152 46 1 0.000002236 -0.000000194 -0.000000729 47 1 0.000002252 -0.000001652 -0.000001290 48 1 0.000001920 -0.000000595 -0.000000748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000107 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -7.96D-11 DEPred=-5.65D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00217 0.00333 0.00446 0.00578 0.00743 Eigenvalues --- 0.00901 0.01019 0.01189 0.01660 0.01693 Eigenvalues --- 0.01794 0.01880 0.01970 0.02053 0.02112 Eigenvalues --- 0.02146 0.02155 0.02164 0.02185 0.02204 Eigenvalues --- 0.02210 0.02215 0.02235 0.02248 0.02259 Eigenvalues --- 0.02270 0.02281 0.02312 0.02435 0.02492 Eigenvalues --- 0.02536 0.03175 0.03609 0.04521 0.04773 Eigenvalues --- 0.05168 0.05391 0.05551 0.05555 0.05638 Eigenvalues --- 0.05707 0.06087 0.06831 0.07171 0.08078 Eigenvalues --- 0.08427 0.08886 0.09056 0.09546 0.12845 Eigenvalues --- 0.14733 0.15481 0.15806 0.15894 0.15951 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16011 Eigenvalues --- 0.16025 0.16081 0.16443 0.17748 0.18237 Eigenvalues --- 0.19291 0.20410 0.21679 0.21993 0.22248 Eigenvalues --- 0.22720 0.22888 0.23072 0.23626 0.23870 Eigenvalues --- 0.24401 0.24527 0.24704 0.24967 0.25030 Eigenvalues --- 0.25115 0.25345 0.25952 0.26550 0.28594 Eigenvalues --- 0.29316 0.30247 0.30807 0.30922 0.32610 Eigenvalues --- 0.33456 0.34157 0.34508 0.34561 0.34646 Eigenvalues --- 0.34724 0.34897 0.35148 0.35324 0.35456 Eigenvalues --- 0.35489 0.35511 0.35556 0.35600 0.35778 Eigenvalues --- 0.35991 0.36032 0.36173 0.37493 0.38394 Eigenvalues --- 0.38667 0.39703 0.40992 0.42527 0.42998 Eigenvalues --- 0.43426 0.43675 0.45620 0.45800 0.45899 Eigenvalues --- 0.46759 0.47197 0.47515 0.47635 0.48039 Eigenvalues --- 0.48175 0.49796 0.50773 0.52144 0.53468 Eigenvalues --- 0.54120 0.54947 0.56051 0.60324 0.62051 Eigenvalues --- 0.66676 0.71068 1.30229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.97552347D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17402009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 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1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.23711 0.00000 0.00000 -0.00001 -0.00001 1.23711 D6 -0.88269 -0.00000 0.00000 -0.00001 -0.00001 -0.88269 D7 -2.98088 0.00000 0.00000 -0.00000 -0.00000 -2.98088 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 -0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 0.00000 0.00000 -3.07922 D13 0.07109 0.00000 0.00000 -0.00000 -0.00000 0.07109 D14 -1.57195 0.00000 0.00000 0.00001 0.00001 -1.57195 D15 2.57305 0.00000 0.00000 0.00001 0.00001 2.57306 D16 0.52041 0.00000 0.00000 0.00000 0.00000 0.52042 D17 1.49294 0.00000 0.00000 0.00000 0.00000 1.49294 D18 -0.64525 0.00000 0.00000 0.00000 0.00000 -0.64524 D19 -2.69788 -0.00000 0.00000 0.00000 0.00000 -2.69788 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13164 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D30 0.94811 0.00000 0.00000 0.00001 0.00001 0.94811 D31 3.07511 -0.00000 0.00000 0.00000 0.00000 3.07512 D32 -1.09245 -0.00000 0.00000 0.00000 0.00000 -1.09245 D33 3.06872 0.00000 0.00000 0.00001 0.00001 3.06873 D34 -1.08746 -0.00000 0.00000 0.00000 0.00000 -1.08745 D35 1.02816 -0.00000 0.00000 0.00000 0.00000 1.02816 D36 -1.10932 0.00000 0.00000 0.00001 0.00001 -1.10931 D37 1.01769 0.00000 0.00000 0.00001 0.00001 1.01769 D38 3.13331 0.00000 0.00000 0.00001 0.00001 3.13331 D39 -1.00990 0.00000 0.00000 0.00000 0.00000 -1.00989 D40 1.11317 0.00000 0.00000 0.00000 0.00000 1.11317 D41 -3.10525 0.00000 0.00000 0.00000 0.00000 -3.10524 D42 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D43 -1.00247 -0.00000 0.00000 0.00000 0.00000 -1.00247 D44 1.06230 0.00000 0.00000 0.00000 0.00000 1.06230 D45 1.05324 0.00000 0.00000 0.00000 0.00000 1.05325 D46 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10687 D47 -1.04211 0.00000 0.00000 0.00000 0.00000 -1.04210 D48 -0.02084 0.00000 0.00000 0.00001 0.00001 -0.02084 D49 -3.13083 0.00000 0.00000 0.00000 0.00000 -3.13083 D50 2.04813 0.00000 0.00000 0.00001 0.00001 2.04814 D51 -1.06186 -0.00000 0.00000 0.00000 0.00000 -1.06185 D52 -2.12298 0.00000 0.00000 0.00001 0.00001 -2.12297 D53 1.05022 0.00000 0.00000 0.00001 0.00001 1.05022 D54 1.01286 0.00000 0.00000 -0.00000 -0.00000 1.01285 D55 3.10672 0.00000 0.00000 -0.00000 -0.00000 3.10672 D56 -1.08299 0.00000 0.00000 -0.00000 -0.00000 -1.08299 D57 -1.11987 -0.00000 0.00000 -0.00000 -0.00000 -1.11987 D58 0.97400 -0.00000 0.00000 -0.00000 -0.00000 0.97400 D59 3.06748 -0.00000 0.00000 -0.00000 -0.00000 3.06747 D60 3.09461 0.00000 0.00000 -0.00000 -0.00000 3.09461 D61 -1.09470 0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99877 0.00000 0.00000 -0.00000 -0.00000 0.99877 D63 2.35106 0.00000 0.00000 0.00001 0.00001 2.35108 D64 -0.81289 0.00000 0.00000 0.00001 0.00001 -0.81288 D65 -1.79297 0.00000 0.00000 0.00001 0.00001 -1.79296 D66 1.32626 0.00000 0.00000 0.00001 0.00001 1.32626 D67 0.28805 0.00000 0.00000 0.00001 0.00001 0.28807 D68 -2.87590 0.00000 0.00000 0.00001 0.00001 -2.87590 D69 -0.01256 -0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14015 -0.00000 0.00000 -0.00001 -0.00001 -3.14016 D71 3.10501 0.00000 0.00000 0.00000 0.00000 3.10501 D72 -0.02258 -0.00000 0.00000 -0.00000 -0.00000 -0.02258 D73 2.86154 0.00000 0.00000 0.00001 0.00001 2.86155 D74 -0.28121 0.00000 0.00000 0.00001 0.00001 -0.28120 D75 -0.29471 0.00000 0.00000 0.00001 0.00001 -0.29470 D76 2.84572 0.00000 0.00000 0.00002 0.00002 2.84574 D77 3.12910 0.00000 0.00000 0.00000 0.00000 3.12910 D78 -0.03081 0.00000 0.00000 0.00000 0.00000 -0.03081 D79 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D80 3.11194 0.00000 0.00000 0.00000 0.00000 3.11194 D81 -3.13253 -0.00000 0.00000 -0.00000 -0.00000 -3.13253 D82 0.00121 -0.00000 0.00000 -0.00000 -0.00000 0.00120 D83 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D84 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11653 0.00000 0.00000 0.00000 0.00000 -3.11653 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D92 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00305 -0.00000 0.00000 0.00000 0.00000 0.00305 D95 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13786 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.534442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963052 7.947523 6.664966 2 9 0 -2.011428 10.803173 2.889726 3 9 0 2.350511 9.529333 -0.057327 4 8 0 1.107023 8.410675 4.442307 5 7 0 1.134145 11.170765 5.057472 6 7 0 2.182777 10.901504 5.860775 7 7 0 2.701593 12.555785 4.412614 8 7 0 -0.483077 7.355944 6.490678 9 7 0 3.712703 4.224926 12.039312 10 6 0 3.095471 11.756182 5.439146 11 6 0 1.462061 12.153111 4.199059 12 6 0 -0.086748 10.392963 5.137949 13 6 0 -0.044984 9.172819 4.182738 14 6 0 -1.330250 8.307985 4.366144 15 6 0 -1.303603 7.079406 3.446985 16 6 0 -1.463266 7.860863 5.798773 17 6 0 -2.194702 7.255963 8.035849 18 6 0 -0.876008 7.013141 7.769681 19 6 0 2.938083 4.698224 11.320458 20 6 0 0.107466 6.424416 8.696816 21 6 0 -0.143001 6.371969 10.074296 22 6 0 0.779596 5.803761 10.938392 23 6 0 1.975763 5.285710 10.427645 24 6 0 2.242401 5.340199 9.055306 25 6 0 1.310168 5.907495 8.199265 26 6 0 0.061126 9.664454 2.744144 27 6 0 1.175337 9.353114 1.965867 28 6 0 1.265907 9.842407 0.671858 29 6 0 0.286736 10.640941 0.103439 30 6 0 -0.829753 10.957583 0.870882 31 6 0 -0.920158 10.467499 2.162859 32 1 0 4.075931 11.808981 5.890704 33 1 0 0.774320 12.537266 3.458039 34 1 0 0.973663 7.975156 5.303815 35 1 0 -2.195494 8.928289 4.118793 36 1 0 -2.751217 7.051471 8.938409 37 1 0 -1.057096 6.792512 10.479353 38 1 0 0.584387 5.766292 12.004025 39 1 0 3.171389 4.937444 8.667842 40 1 0 1.505807 5.947188 7.134001 41 1 0 1.965628 8.736282 2.373677 42 1 0 0.400112 11.002546 -0.911405 43 1 0 -1.629009 11.578405 0.483657 44 1 0 -0.935038 11.038165 4.903744 45 1 0 -0.171264 10.052946 6.171626 46 1 0 -0.415688 6.478948 3.655574 47 1 0 -2.191482 6.465243 3.611218 48 1 0 -1.283143 7.386042 2.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828329 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660498 4.226026 4.800455 0.000000 5 N 5.455305 3.837822 5.507724 2.827943 0.000000 6 N 5.987678 5.140833 6.077411 3.061621 1.348120 7 N 7.641817 5.253894 5.409533 4.441336 2.188839 8 N 2.555507 5.214029 7.458500 2.799411 4.384330 9 N 9.343823 12.639380 13.278591 9.056740 10.180360 10 C 7.260456 5.786898 5.977043 4.017465 2.082111 11 C 6.584019 3.949913 5.078423 3.767101 1.345142 12 C 4.072479 2.987837 5.803187 2.416293 1.449839 13 C 4.022179 2.863012 4.882997 1.405476 2.479373 14 C 2.842632 2.978217 5.882754 2.440625 3.840142 15 C 3.723278 3.831187 5.624491 2.928150 5.027474 16 C 1.734116 4.173754 7.184887 2.957817 4.272180 17 C 1.716956 6.252909 9.556499 5.014808 5.939497 18 C 2.539531 6.282315 8.831970 4.117879 5.355616 19 C 8.188708 11.525854 12.374929 8.027704 9.185476 20 C 3.984514 7.575323 9.555458 4.800540 6.068502 21 C 4.696658 8.645498 10.901208 6.118675 7.058900 22 C 6.071680 9.877497 11.715524 7.007305 7.969671 23 C 6.755360 10.156786 11.317394 6.807671 8.011301 24 C 6.293537 9.271112 10.029986 5.656560 7.155865 25 C 4.977569 7.949331 9.075866 4.519061 6.132198 26 C 5.240835 2.369252 3.620467 2.355764 2.961728 27 C 6.417436 3.621003 2.346359 2.650587 3.586583 28 C 7.575753 4.072216 1.343909 4.036259 4.584267 29 C 7.801875 3.615422 2.349614 4.946992 5.053836 30 C 6.868976 2.344341 3.607707 4.795093 4.629242 31 C 5.549114 1.353472 4.062838 3.679113 3.618498 32 H 8.065831 6.861010 6.599465 4.739277 3.123412 33 H 6.731870 3.330233 4.887723 4.255377 2.134242 34 H 4.165480 4.768257 5.749176 0.974504 3.209105 35 H 2.834439 2.249372 6.202208 3.358453 4.122658 36 H 2.452820 7.156054 10.634411 6.078518 6.864859 37 H 4.417722 8.637047 11.407173 6.614211 7.305301 38 H 6.771089 10.732142 12.757582 8.027795 8.818456 39 H 7.120636 9.729080 9.893829 5.846374 7.485949 40 H 4.918540 7.346115 8.078397 3.670560 5.633459 41 H 6.582491 4.511687 2.585894 2.263283 3.717637 42 H 8.834333 4.505982 2.589182 5.989971 6.016195 43 H 7.291883 2.556638 4.508652 5.761189 5.359195 44 H 4.094730 2.295670 6.138700 3.359560 2.079118 45 H 3.531327 3.836654 6.740429 2.705849 2.048158 46 H 4.207400 4.672455 5.544577 2.582473 5.136190 47 H 3.481071 4.401205 6.593676 3.918616 5.940823 48 H 4.619243 3.528198 4.881574 3.307360 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480464 6.441958 0.000000 9 N 9.224515 11.339844 7.628576 0.000000 10 C 1.319566 1.359512 5.768347 10.033094 0.000000 11 C 2.201648 1.320678 5.661087 11.375020 2.088874 12 C 2.435536 3.602604 3.348200 10.005465 3.474997 13 C 3.281323 4.363598 2.969773 10.016367 4.256146 14 C 4.615368 5.856767 2.477444 10.048893 5.712128 15 C 5.708735 6.853084 3.164459 10.350819 6.722558 16 C 4.747944 6.427268 1.301709 8.885663 6.007072 17 C 6.097806 8.074011 2.308075 7.753215 7.414902 18 C 5.302778 7.402028 1.381215 6.860040 6.610633 19 C 8.298151 10.464966 6.488034 1.157928 9.188546 20 C 5.691604 7.916916 2.466481 5.385886 6.925916 21 C 6.609061 8.853584 3.731779 4.830893 7.807821 22 C 7.330627 9.584867 4.877066 3.508256 8.428303 23 C 7.241291 9.463689 5.082467 2.596092 8.246567 24 C 6.413790 8.592446 4.250738 3.508549 7.414120 25 C 5.583019 7.776538 2.869320 4.832098 6.709150 26 C 3.968008 4.256249 4.434174 11.372011 4.565700 27 C 4.310772 4.309655 5.216603 11.584940 4.639538 28 C 5.374681 4.839097 6.565068 12.913633 5.453152 29 C 6.067106 5.297843 7.223617 13.977394 6.132089 30 C 5.829024 5.250573 6.683869 13.809287 6.075704 31 C 4.846767 4.747569 5.348162 12.568908 5.340415 32 H 2.099629 2.152039 6.401099 9.770118 1.080738 33 H 3.229956 2.150800 6.133845 12.303144 3.150019 34 H 3.214914 4.976157 1.978424 8.181289 4.337803 35 H 5.108555 6.101353 3.321217 10.943630 6.142851 36 H 6.974158 8.972927 3.350902 7.706310 8.280272 37 H 6.979388 9.173242 4.068965 5.637105 8.202775 38 H 8.164850 10.402370 5.836391 3.487608 9.234823 39 H 6.665357 8.738810 4.893292 3.488196 7.544894 40 H 5.159906 7.246337 2.520738 5.647889 6.256514 41 H 4.110376 4.391755 4.985097 10.808751 4.448982 42 H 7.003608 6.004544 8.298709 14.987677 6.939915 43 H 6.625806 5.928413 7.431463 14.701724 6.849028 44 H 3.264255 3.971078 4.035020 10.905873 4.128826 45 H 2.521545 4.196621 2.733651 9.136780 3.756208 46 H 5.583362 6.871571 2.968414 9.613079 6.584722 47 H 6.623825 7.853605 3.464576 10.531438 7.699819 48 H 6.029614 6.830794 4.169456 11.308861 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754989 2.547374 1.559963 0.000000 15 C 5.827264 3.914046 2.551045 1.534591 0.000000 16 C 5.435073 2.956860 2.518794 1.506664 2.483360 17 C 7.216297 4.762569 4.810623 3.914174 4.677917 18 C 6.680958 4.355702 4.268603 3.669743 4.344298 19 C 10.414812 8.933257 8.936875 8.922529 9.254917 20 C 7.408286 5.334100 5.287141 4.936555 5.475477 21 C 8.397395 6.367031 6.524173 6.143347 6.765258 22 C 9.284321 7.446910 7.594033 7.342821 7.879604 23 C 9.285493 7.636679 7.628361 7.536952 7.918408 24 C 8.402848 6.804488 6.607801 6.599987 6.859464 25 C 7.418386 5.607357 5.350819 5.237077 5.548814 26 C 3.205123 2.506570 1.523981 2.531170 3.006484 27 C 3.592958 3.568788 2.536968 3.623754 3.675405 28 C 4.221253 4.698804 3.806976 4.768882 4.683790 29 C 4.521300 5.054431 4.348114 5.121326 5.137413 30 C 4.214080 4.367918 3.843128 4.414491 4.679861 31 C 3.558422 3.090516 2.553828 3.112258 3.643513 32 H 3.132475 4.460902 5.181548 6.618765 7.568357 33 H 1.081515 2.856847 3.537789 4.810478 5.840045 34 H 4.349061 2.645331 1.931024 2.509585 3.071828 35 H 4.876846 2.762382 2.165312 1.092980 2.159899 36 H 8.138789 5.719131 5.868579 4.950108 5.679093 37 H 8.632744 6.514247 6.807172 6.304172 7.042532 38 H 10.123205 8.306595 8.554126 8.274253 8.860683 39 H 8.657810 7.268995 6.956983 7.080247 7.202145 40 H 6.865077 5.126926 4.638923 4.612766 4.771665 41 H 3.906446 3.820738 2.739677 3.875071 3.819044 42 H 5.344940 6.099451 5.431050 6.173114 6.106491 43 H 4.867157 5.044430 4.688196 5.085137 5.397055 44 H 2.736014 1.091207 2.188963 2.810532 4.234355 45 H 3.312019 1.091441 2.178588 2.765485 4.189010 46 H 6.001454 4.198232 2.769886 2.164881 1.091994 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788089 4.239787 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715930 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939365 3.765108 2.454999 2.421154 25 C 4.155712 3.758881 2.487239 3.722135 1.400448 26 C 3.861020 6.236324 5.758794 10.319569 6.777485 27 C 4.886738 7.252578 6.585419 10.596398 7.417769 28 C 6.136788 8.537791 7.935467 11.943679 8.799125 29 C 6.574813 8.974338 8.560617 12.967923 9.573784 30 C 5.854496 8.179354 7.946961 12.750287 9.092482 31 C 4.506594 6.813989 6.585666 11.490526 7.752105 32 H 6.802851 8.040675 7.145092 9.018858 7.253725 33 H 5.688108 7.593655 7.199292 11.311503 8.078145 34 H 2.489311 4.244973 3.229125 7.127217 3.829824 35 H 2.120823 4.259109 4.328720 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818108 2.734894 2.724664 4.588568 2.160819 38 H 6.861870 5.068420 4.649415 2.673559 3.405615 39 H 6.185302 5.879616 4.636446 2.673580 3.405811 40 H 3.776292 4.027405 2.685774 4.597581 2.150696 41 H 4.924932 7.180521 6.337267 9.863897 6.984237 42 H 7.639950 10.041081 9.638728 13.993007 10.647198 43 H 6.488301 8.720041 8.631036 13.624664 9.850631 44 H 3.342955 5.069703 4.941447 9.816830 6.063076 45 H 2.571676 3.923359 3.505832 8.053047 4.429504 46 H 2.756885 4.791186 4.174102 8.553900 5.068608 47 H 2.695080 4.494732 4.395848 9.426939 5.581231 48 H 3.437677 5.711745 5.399169 10.229313 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086631 9.048504 7.955370 6.740415 27 C 8.739100 9.657159 9.422640 8.215976 7.123603 28 C 10.121008 11.043047 10.790865 9.565857 8.493960 29 C 10.854805 11.875917 11.752469 10.585764 9.433733 30 C 10.305451 11.423950 11.461796 10.391243 9.153570 31 C 8.942493 10.082142 10.175656 9.154060 7.887090 32 H 8.053753 8.509268 8.218735 7.431130 6.914220 33 H 9.089952 10.064582 10.129361 9.234850 8.168245 34 H 5.155060 6.041612 5.872900 4.756720 3.573806 35 H 6.798200 8.069744 8.394604 7.545758 6.169693 36 H 2.924851 4.245393 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326813 9.130207 8.762017 7.500276 6.509158 42 H 11.934104 12.945619 12.796052 11.609976 10.478171 43 H 11.013426 12.183980 12.307529 11.286106 10.016416 44 H 7.009659 8.170431 8.489817 7.732943 6.498091 45 H 5.364814 6.456142 6.741659 6.029210 4.846723 46 H 6.425402 7.411074 7.280370 6.125299 4.893901 47 H 6.780587 7.934252 8.075946 7.110776 5.798518 48 H 7.825682 8.926528 8.915940 7.805371 6.523542 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533399 5.463431 6.244997 7.015322 7.070306 33 H 3.044888 3.539240 3.907266 3.884215 3.429553 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742978 4.022197 4.969735 5.021723 4.065981 36 H 7.287377 8.326567 9.605336 10.008503 9.167045 37 H 8.326580 9.166236 10.530202 11.147909 10.474837 38 H 10.060560 10.676101 12.062222 12.863698 12.365119 39 H 8.191982 8.270359 9.572110 10.686444 10.632206 40 H 5.930938 6.198319 7.549144 8.540858 8.353775 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746507 3.990514 4.917607 4.969250 4.035041 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347463 3.694225 4.800332 5.516633 5.290003 47 H 4.007619 4.731009 5.656731 5.990202 5.435518 48 H 2.667859 3.178197 3.938751 4.281078 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376308 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966560 4.925391 0.000000 35 H 2.796664 7.125224 4.720286 3.515152 0.000000 36 H 7.805774 8.861848 8.518087 5.285660 5.201920 37 H 9.093314 8.518722 9.255006 5.684085 6.805455 38 H 11.009703 9.277805 10.904864 7.065652 8.938840 39 H 9.467685 7.466507 9.520782 5.037298 8.088518 40 H 7.143583 6.520118 7.581352 2.783058 5.628328 41 H 3.371842 5.124874 4.128261 3.185751 4.516329 42 H 3.388286 7.773717 4.646228 6.937075 6.028482 43 H 2.134549 7.863565 3.942378 6.556770 4.534118 44 H 2.799702 5.165081 2.694304 3.631146 2.580014 45 H 4.099135 4.604481 3.798622 2.526097 3.094590 46 H 4.288500 7.319815 6.177245 2.624049 3.062932 47 H 4.442079 8.545879 6.759357 3.893953 2.514805 48 H 3.111721 7.776590 5.647142 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257294 8.866627 10.172132 7.449935 5.536349 42 H 11.070713 12.230993 13.937742 11.671650 9.565969 43 H 9.655843 11.097107 13.091931 11.581324 9.260926 44 H 5.955733 7.009128 8.973032 8.261355 6.070405 45 H 4.829088 5.474636 7.277588 6.600969 4.538280 46 H 5.804380 6.861026 8.438286 6.353438 4.009285 47 H 5.388500 6.968875 8.867536 7.527549 5.133063 48 H 6.710699 8.105460 9.918233 8.070886 5.680717 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484838 5.966561 4.506731 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522709 6.479642 6.126799 4.755430 4.377639 47 H 4.895986 6.910686 6.020169 4.915373 4.848565 48 H 3.518279 5.183627 4.622051 4.442280 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924964922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000005 -0.000009 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000099 -0.000002988 -0.000001230 2 9 -0.000001106 -0.000001282 -0.000000223 3 9 0.000000923 0.000002960 0.000001054 4 8 0.000000413 0.000001012 0.000000274 5 7 -0.000002412 0.000000535 0.000000737 6 7 -0.000001826 0.000001590 0.000001748 7 7 -0.000003184 0.000001896 0.000001844 8 7 0.000000757 -0.000000892 -0.000000668 9 7 0.000001304 0.000001172 0.000000132 10 6 -0.000002531 0.000002325 0.000001313 11 6 -0.000002107 0.000001565 0.000000968 12 6 -0.000001150 -0.000000370 0.000000138 13 6 -0.000000164 -0.000000273 0.000000278 14 6 0.000000572 -0.000001022 -0.000000548 15 6 0.000001712 -0.000000951 -0.000000958 16 6 0.000000226 -0.000001533 -0.000000768 17 6 0.000000185 -0.000002500 -0.000001037 18 6 0.000000384 -0.000001486 -0.000000748 19 6 0.000001167 0.000000801 0.000000058 20 6 0.000000590 -0.000000869 -0.000000497 21 6 0.000000187 -0.000001377 -0.000000657 22 6 0.000000260 -0.000000792 -0.000000431 23 6 0.000000991 0.000000154 -0.000000144 24 6 0.000001314 0.000000710 -0.000000297 25 6 0.000001290 0.000000111 -0.000000285 26 6 0.000000006 0.000000327 0.000000169 27 6 0.000000607 0.000001454 0.000000469 28 6 0.000000650 0.000001884 0.000000283 29 6 -0.000000004 0.000001149 0.000000596 30 6 -0.000000405 0.000000022 0.000000151 31 6 -0.000000547 -0.000000161 -0.000000295 32 1 -0.000002877 0.000002906 0.000002060 33 1 -0.000002616 0.000000842 0.000001089 34 1 0.000000522 0.000000533 0.000000035 35 1 0.000000160 -0.000001774 -0.000000737 36 1 0.000000049 -0.000003313 -0.000001355 37 1 -0.000000231 -0.000002237 -0.000000869 38 1 0.000000076 -0.000001270 -0.000000514 39 1 0.000001831 0.000001509 0.000000148 40 1 0.000001494 0.000000539 -0.000000203 41 1 0.000000901 0.000002028 0.000000679 42 1 0.000000151 0.000001497 0.000000614 43 1 -0.000000813 -0.000000493 0.000000084 44 1 -0.000001887 -0.000000860 0.000000160 45 1 -0.000001534 -0.000000647 0.000000212 46 1 0.000002292 -0.000000208 -0.000000688 47 1 0.000002317 -0.000001603 -0.000001323 48 1 0.000001962 -0.000000620 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000537 RMS 0.000000131 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 171 173 DE= -2.91D-11 DEPred=-2.53D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00217 0.00331 0.00440 0.00588 0.00752 Eigenvalues --- 0.00846 0.01025 0.01181 0.01656 0.01684 Eigenvalues --- 0.01797 0.01878 0.01977 0.02059 0.02112 Eigenvalues --- 0.02146 0.02154 0.02165 0.02185 0.02204 Eigenvalues --- 0.02211 0.02216 0.02235 0.02248 0.02260 Eigenvalues --- 0.02270 0.02281 0.02317 0.02448 0.02490 Eigenvalues --- 0.02547 0.03150 0.03627 0.04520 0.04773 Eigenvalues --- 0.05205 0.05370 0.05544 0.05559 0.05639 Eigenvalues --- 0.05704 0.06084 0.06831 0.07208 0.08061 Eigenvalues --- 0.08434 0.08892 0.09057 0.09546 0.12844 Eigenvalues --- 0.14740 0.15492 0.15811 0.15893 0.15951 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16011 Eigenvalues --- 0.16025 0.16083 0.16444 0.17770 0.18237 Eigenvalues --- 0.19294 0.20436 0.21670 0.21991 0.22248 Eigenvalues --- 0.22797 0.22891 0.23111 0.23640 0.23870 Eigenvalues --- 0.24405 0.24532 0.24704 0.24968 0.25027 Eigenvalues --- 0.25133 0.25367 0.25962 0.26573 0.28598 Eigenvalues --- 0.29318 0.30257 0.30805 0.30933 0.32609 Eigenvalues --- 0.33458 0.34157 0.34508 0.34561 0.34647 Eigenvalues --- 0.34724 0.34896 0.35148 0.35327 0.35457 Eigenvalues --- 0.35489 0.35512 0.35556 0.35599 0.35776 Eigenvalues --- 0.35990 0.36033 0.36175 0.37501 0.38400 Eigenvalues --- 0.38685 0.39703 0.40987 0.42526 0.42976 Eigenvalues --- 0.43490 0.43660 0.45627 0.45798 0.45899 Eigenvalues --- 0.46768 0.47198 0.47515 0.47637 0.48039 Eigenvalues --- 0.48183 0.49797 0.50775 0.52149 0.53475 Eigenvalues --- 0.54120 0.54944 0.56051 0.60321 0.62081 Eigenvalues --- 0.66673 0.71071 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-3.03760978D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17428958D-03 Quartic linear search produced a step of -0.23133. Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 0.00000 -0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 -0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 -0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 -0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 -0.00000 -0.00000 -0.00000 2.15802 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 -0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.520875D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947531 6.664973 2 9 0 -2.011423 10.803170 2.889720 3 9 0 2.350525 9.529319 -0.057317 4 8 0 1.107025 8.410677 4.442317 5 7 0 1.134137 11.170778 5.057467 6 7 0 2.182775 10.901528 5.860767 7 7 0 2.701573 12.555809 4.412600 8 7 0 -0.483078 7.355948 6.490683 9 7 0 3.712699 4.224894 12.039297 10 6 0 3.095460 11.756212 5.439133 11 6 0 1.462044 12.153126 4.199050 12 6 0 -0.086749 10.392967 5.137950 13 6 0 -0.044982 9.172820 4.182743 14 6 0 -1.330250 8.307988 4.366149 15 6 0 -1.303605 7.079409 3.446991 16 6 0 -1.463266 7.860869 5.798779 17 6 0 -2.194700 7.255973 8.035857 18 6 0 -0.876007 7.013146 7.769686 19 6 0 2.938080 4.698200 11.320448 20 6 0 0.107466 6.424416 8.696818 21 6 0 -0.142997 6.371968 10.074298 22 6 0 0.779599 5.803753 10.938390 23 6 0 1.975761 5.285695 10.427639 24 6 0 2.242395 5.340185 9.055299 25 6 0 1.310163 5.907489 8.199262 26 6 0 0.061132 9.664450 2.744147 27 6 0 1.175345 9.353107 1.965874 28 6 0 1.265919 9.842396 0.671864 29 6 0 0.286749 10.640928 0.103440 30 6 0 -0.829743 10.957572 0.870878 31 6 0 -0.920150 10.467493 2.162857 32 1 0 4.075921 11.809020 5.890688 33 1 0 0.774297 12.537273 3.458031 34 1 0 0.973663 7.975161 5.303826 35 1 0 -2.195491 8.928295 4.118796 36 1 0 -2.751214 7.051483 8.938417 37 1 0 -1.057089 6.792516 10.479358 38 1 0 0.584393 5.766283 12.004024 39 1 0 3.171379 4.937424 8.667831 40 1 0 1.505799 5.947183 7.133998 41 1 0 1.965635 8.736276 2.373690 42 1 0 0.400127 11.002529 -0.911405 43 1 0 -1.628997 11.578393 0.483649 44 1 0 -0.935045 11.038163 4.903746 45 1 0 -0.171259 10.052953 6.171629 46 1 0 -0.415680 6.478960 3.655566 47 1 0 -2.191475 6.465237 3.611239 48 1 0 -1.283165 7.386044 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455305 3.837813 5.507722 2.827950 0.000000 6 N 5.987685 5.140826 6.077402 3.061629 1.348120 7 N 7.641817 5.253878 5.409531 4.441349 2.188839 8 N 2.555507 5.214030 7.458495 2.799407 4.384338 9 N 9.343823 12.639384 13.278573 9.056733 10.180385 10 C 7.260461 5.786886 5.977034 4.017476 2.082112 11 C 6.584016 3.949899 5.078427 3.767113 1.345142 12 C 4.072477 2.987837 5.803188 2.416293 1.449839 13 C 4.022179 2.863012 4.882996 1.405475 2.479375 14 C 2.842633 2.978216 5.882755 2.440626 3.840142 15 C 3.723279 3.831182 5.624491 2.928154 5.027477 16 C 1.734116 4.173755 7.184886 2.957815 4.272183 17 C 1.716956 6.252912 9.556497 5.014804 5.939500 18 C 2.539531 6.282317 8.831965 4.117874 5.355624 19 C 8.188708 11.525858 12.374913 8.027697 9.185500 20 C 3.984514 7.575325 9.555449 4.800534 6.068516 21 C 4.696659 8.645503 10.901200 6.118668 7.058913 22 C 6.071682 9.877503 11.715512 7.007298 7.969688 23 C 6.755360 10.156790 11.317380 6.807664 8.011322 24 C 6.293535 9.271113 10.029971 5.656553 7.155887 25 C 4.977567 7.949331 9.075853 4.519054 6.132216 26 C 5.240837 2.369252 3.620467 2.355764 2.961725 27 C 6.417437 3.621004 2.346359 2.650587 3.586582 28 C 7.575754 4.072216 1.343909 4.036259 4.584264 29 C 7.801878 3.615422 2.349614 4.946992 5.053829 30 C 6.868980 2.344341 3.607707 4.795093 4.629234 31 C 5.549117 1.353472 4.062838 3.679113 3.618490 32 H 8.065838 6.860999 6.599454 4.739289 3.123412 33 H 6.731863 3.330214 4.887735 4.255388 2.134242 34 H 4.165478 4.768258 5.749175 0.974504 3.209114 35 H 2.834442 2.249370 6.202210 3.358453 4.122652 36 H 2.452820 7.156059 10.634408 6.078514 6.864862 37 H 4.417725 8.637054 11.407167 6.614204 7.305311 38 H 6.771091 10.732149 12.757571 8.027788 8.818472 39 H 7.120633 9.729079 9.893812 5.846368 7.485973 40 H 4.918536 7.346111 8.078383 3.670554 5.633477 41 H 6.582490 4.511688 2.585894 2.263282 3.717640 42 H 8.834336 4.505982 2.589182 5.989970 6.016188 43 H 7.291887 2.556638 4.508652 5.761188 5.359185 44 H 4.094720 2.295672 6.138707 3.359560 2.079118 45 H 3.531331 3.836659 6.740426 2.705845 2.048157 46 H 4.207413 4.672441 5.544555 2.582468 5.136187 47 H 3.481066 4.401212 6.593683 3.918613 5.940824 48 H 4.619238 3.528185 4.881591 3.307381 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480480 6.441970 0.000000 9 N 9.224550 11.339886 7.628575 0.000000 10 C 1.319566 1.359512 5.768363 10.033140 0.000000 11 C 2.201648 1.320678 5.661095 11.375051 2.088874 12 C 2.435537 3.602604 3.348201 10.005475 3.474997 13 C 3.281325 4.363600 2.969771 10.016366 4.256149 14 C 4.615374 5.856768 2.477443 10.048890 5.712132 15 C 5.708744 6.853087 3.164458 10.350810 6.722566 16 C 4.747953 6.427272 1.301709 8.885662 6.007081 17 C 6.097817 8.074016 2.308075 7.753215 7.414912 18 C 5.302794 7.402041 1.381215 6.860040 6.610650 19 C 8.298185 10.465004 6.488033 1.157928 9.188589 20 C 5.691627 7.916937 2.466480 5.385886 6.925941 21 C 6.609083 8.853604 3.731779 4.830894 7.807845 22 C 7.330652 9.584893 4.877065 3.508256 8.428334 23 C 7.241322 9.463723 5.082466 2.596092 8.246606 24 C 6.413823 8.592481 4.250736 3.508548 7.414161 25 C 5.583048 7.776566 2.869319 4.832098 6.709184 26 C 3.968003 4.256244 4.434171 11.372006 4.565694 27 C 4.310767 4.309657 5.216598 11.584929 4.639535 28 C 5.374672 4.839093 6.565064 12.913620 5.453143 29 C 6.067095 5.297830 7.223613 13.977385 6.132074 30 C 5.829013 5.250556 6.683867 13.809283 6.075689 31 C 4.846759 4.747555 5.348161 12.568906 5.340403 32 H 2.099629 2.152039 6.401118 9.770174 1.080738 33 H 3.229956 2.150799 6.133849 12.303170 3.150019 34 H 3.214927 4.976172 1.978420 8.181282 4.337819 35 H 5.108554 6.101345 3.321217 10.943629 6.142847 36 H 6.974168 8.972932 3.350902 7.706311 8.280282 37 H 6.979404 9.173257 4.068965 5.637106 8.202793 38 H 8.164874 10.402396 5.836391 3.487609 9.234853 39 H 6.665394 8.738850 4.893290 3.488196 7.544940 40 H 5.159937 7.246366 2.520735 5.647889 6.256549 41 H 4.110374 4.391764 4.985091 10.808736 4.448984 42 H 7.003596 6.004528 8.298705 14.987667 6.939898 43 H 6.625794 5.928392 7.431461 14.701723 6.849010 44 H 3.264255 3.971078 4.035015 10.905881 4.128826 45 H 2.521544 4.196621 2.733654 9.136790 3.756207 46 H 5.583367 6.871569 2.968423 9.613078 6.584725 47 H 6.623829 7.853608 3.464561 10.531409 7.699824 48 H 6.029631 6.830807 4.169460 11.308861 6.893057 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339702 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551046 1.534591 0.000000 16 C 5.435075 2.956859 2.518793 1.506664 2.483360 17 C 7.216298 4.762568 4.810621 3.914175 4.677918 18 C 6.680966 4.355703 4.268601 3.669743 4.344297 19 C 10.414841 8.933266 8.936874 8.922526 9.254910 20 C 7.408300 5.334103 5.287139 4.936554 5.475474 21 C 8.397410 6.367036 6.524171 6.143347 6.765256 22 C 9.284340 7.446916 7.594032 7.342821 7.879600 23 C 9.285517 7.636687 7.628359 7.536950 7.918402 24 C 8.402873 6.804495 6.607798 6.599983 6.859455 25 C 7.418405 5.607362 5.350816 5.237073 5.548807 26 C 3.205121 2.506571 1.523981 2.531170 3.006483 27 C 3.592962 3.568789 2.536968 3.623755 3.675405 28 C 4.221253 4.698804 3.806976 4.768883 4.683789 29 C 4.521292 5.054431 4.348114 5.121326 5.137410 30 C 4.214067 4.367919 3.843128 4.414490 4.679856 31 C 3.558411 3.090516 2.553828 3.112257 3.643509 32 H 3.132475 4.460902 5.181551 6.618771 7.568367 33 H 1.081515 2.856847 3.537792 4.810473 5.840042 34 H 4.349073 2.645331 1.931024 2.509587 3.071833 35 H 4.876837 2.762378 2.165311 1.092980 2.159899 36 H 8.138790 5.719130 5.868577 4.950109 5.679094 37 H 8.632754 6.514250 6.807171 6.304173 7.042533 38 H 10.123224 8.306601 8.554125 8.274253 8.860680 39 H 8.657839 7.269004 6.956980 7.080243 7.202135 40 H 6.865097 5.126931 4.638918 4.612761 4.771656 41 H 3.906457 3.820738 2.739676 3.875072 3.819046 42 H 5.344932 6.099452 5.431050 6.173114 6.106488 43 H 4.867140 5.044430 4.688195 5.085135 5.397049 44 H 2.736014 1.091208 2.188963 2.810525 4.234348 45 H 3.312019 1.091441 2.178588 2.765487 4.189012 46 H 6.001448 4.198227 2.769877 2.164881 1.091995 47 H 6.785706 4.710391 3.502150 2.169638 1.092015 48 H 5.788098 4.239792 2.812126 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236323 5.758791 10.319564 6.777482 27 C 4.886737 7.252576 6.585415 10.596388 7.417762 28 C 6.136787 8.537790 7.935463 11.943668 8.799118 29 C 6.574812 8.974338 8.560614 12.967915 9.573779 30 C 5.854496 8.179356 7.946960 12.750283 9.092480 31 C 4.506594 6.813991 6.585666 11.490525 7.752104 32 H 6.802863 8.040689 7.145112 9.018910 7.253755 33 H 5.688106 7.593653 7.199295 11.311526 8.078154 34 H 2.489310 4.244968 3.229120 7.127211 3.829817 35 H 2.120824 4.259111 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936602 37 H 4.818110 2.734895 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185299 5.879615 4.636445 2.673580 3.405811 40 H 3.776288 4.027403 2.685773 4.597581 2.150696 41 H 4.924930 7.180517 6.337261 9.863883 6.984228 42 H 7.639950 10.041081 9.638726 13.992998 10.647193 43 H 6.488301 8.720044 8.631037 13.624663 9.850630 44 H 3.342947 5.069695 4.941442 9.816837 6.063075 45 H 2.571679 3.923361 3.505835 8.053056 4.429509 46 H 2.756895 4.791201 4.174115 8.553901 5.068617 47 H 2.695071 4.494721 4.395833 9.426911 5.581211 48 H 3.437677 5.711743 5.399170 10.229314 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086628 9.048500 7.955364 6.740409 27 C 8.739094 9.657151 9.422630 8.215965 7.123593 28 C 10.121002 11.043039 10.790854 9.565845 8.493949 29 C 10.854802 11.875913 11.752462 10.585755 9.433724 30 C 10.305451 11.423950 11.461793 10.391237 9.153564 31 C 8.942494 10.082143 10.175655 9.154056 7.887086 32 H 8.053782 8.509305 8.218782 7.431179 6.914261 33 H 9.089963 10.064597 10.129380 9.234869 8.168260 34 H 5.155052 6.041605 5.872894 4.756714 3.573800 35 H 6.798202 8.069746 8.394604 7.545755 6.169691 36 H 2.924853 4.245394 5.261186 5.279994 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326804 9.130196 8.762004 7.500263 6.509146 42 H 11.934101 12.945614 12.796043 11.609965 10.478161 43 H 11.013429 12.183982 12.307528 11.286102 10.016411 44 H 7.009660 8.170434 8.489821 7.732947 6.498092 45 H 5.364819 6.456148 6.741666 6.029218 4.846729 46 H 6.425413 7.411081 7.280373 6.125299 4.893903 47 H 6.780568 7.934230 8.075920 7.110748 5.798492 48 H 7.825684 8.926529 8.915941 7.805373 6.523544 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533393 5.463425 6.244986 7.015305 7.070289 33 H 3.044889 3.539250 3.907273 3.884213 3.429542 34 H 3.199745 3.616813 5.002705 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065981 36 H 7.287377 8.326565 9.605335 10.008504 9.167048 37 H 8.326579 9.166231 10.530198 11.147908 10.474840 38 H 10.060559 10.676094 12.062215 12.863695 12.365120 39 H 8.191975 8.270346 9.572096 10.686432 10.632198 40 H 5.930930 6.198308 7.549132 8.540847 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746511 3.990520 4.917614 4.969257 4.035047 45 H 3.457249 4.471185 5.688341 6.113787 5.417554 46 H 3.347444 3.694204 4.800308 5.516610 5.289981 47 H 4.007624 4.731014 5.656739 5.990212 5.435528 48 H 2.667868 3.178215 3.938765 4.281082 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376296 0.000000 33 H 2.971972 4.165201 0.000000 34 H 4.434404 4.966577 4.925401 0.000000 35 H 2.796663 7.125222 4.720273 3.515153 0.000000 36 H 7.805776 8.861862 8.518084 5.285654 5.201922 37 H 9.093317 8.518744 9.255012 5.684077 6.805458 38 H 11.009705 9.277841 10.904879 7.065644 8.938842 39 H 9.467680 7.466563 9.520805 5.037294 8.088514 40 H 7.143576 6.520160 7.581367 2.783054 5.628323 41 H 3.371842 5.124875 4.128276 3.185750 4.516330 42 H 3.388286 7.773697 4.646226 6.937075 6.028483 43 H 2.134549 7.863546 3.942362 6.556769 4.534118 44 H 2.799707 5.165081 2.694304 3.631144 2.580003 45 H 4.099138 4.604480 3.798623 2.526093 3.094591 46 H 4.288481 7.319822 6.177235 2.624053 3.062931 47 H 4.442087 8.545886 6.759356 3.893947 2.514813 48 H 3.111718 7.776611 5.647145 3.725507 2.483787 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866619 10.172120 7.449921 5.536337 42 H 11.070714 12.230993 13.937738 11.671637 9.565958 43 H 9.655847 11.097112 13.091935 11.581317 9.260918 44 H 5.955725 7.009127 8.973035 8.261360 6.070405 45 H 4.829090 5.474640 7.277595 6.600977 4.538284 46 H 5.804396 6.861039 8.438294 6.353434 4.009284 47 H 5.388490 6.968860 8.867516 7.527519 5.133035 48 H 6.710696 8.105462 9.918234 8.070887 5.680718 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484842 5.966569 4.506736 0.000000 45 H 4.552394 7.169208 6.066719 1.778070 0.000000 46 H 3.522690 6.479618 6.126778 4.755420 4.377641 47 H 4.895989 6.910697 6.020179 4.915368 4.848565 48 H 3.518303 5.183630 4.622041 4.442276 4.752140 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922945986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000004 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3522 3380. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000069 -0.000002794 -0.000001197 2 9 -0.000000960 -0.000001252 -0.000000262 3 9 0.000001025 0.000002879 0.000000880 4 8 0.000000533 0.000001106 0.000000154 5 7 -0.000002011 0.000000736 0.000000765 6 7 -0.000002140 0.000001524 0.000001294 7 7 -0.000002996 0.000002278 0.000001654 8 7 0.000000635 -0.000000842 -0.000000430 9 7 0.000001339 0.000001278 0.000000249 10 6 -0.000002498 0.000002059 0.000001633 11 6 -0.000002544 0.000001055 0.000001170 12 6 -0.000001277 -0.000000226 0.000000247 13 6 -0.000000125 0.000000049 0.000000095 14 6 0.000000577 -0.000000918 -0.000000465 15 6 0.000001837 -0.000000891 -0.000001008 16 6 0.000000345 -0.000001733 -0.000000808 17 6 0.000000177 -0.000002755 -0.000001216 18 6 0.000000448 -0.000001428 -0.000000753 19 6 0.000000978 0.000000804 -0.000000204 20 6 0.000000572 -0.000000877 -0.000000528 21 6 0.000000222 -0.000001445 -0.000000593 22 6 0.000000375 -0.000000921 -0.000000465 23 6 0.000001012 0.000000203 -0.000000097 24 6 0.000001391 0.000000767 -0.000000118 25 6 0.000001331 0.000000043 -0.000000282 26 6 -0.000000085 0.000000179 0.000000028 27 6 0.000000481 0.000001594 0.000000580 28 6 0.000000570 0.000001858 0.000000581 29 6 0.000000053 0.000001143 0.000000476 30 6 -0.000000464 0.000000123 0.000000180 31 6 -0.000000489 -0.000000353 -0.000000072 32 1 -0.000002764 0.000002918 0.000002020 33 1 -0.000002560 0.000000854 0.000001145 34 1 0.000000424 0.000000439 0.000000077 35 1 0.000000069 -0.000001866 -0.000000667 36 1 0.000000005 -0.000003324 -0.000001360 37 1 -0.000000276 -0.000002290 -0.000000856 38 1 0.000000027 -0.000001292 -0.000000562 39 1 0.000001846 0.000001606 0.000000142 40 1 0.000001542 0.000000579 -0.000000172 41 1 0.000000849 0.000002028 0.000000605 42 1 0.000000141 0.000001522 0.000000574 43 1 -0.000000812 -0.000000438 0.000000043 44 1 -0.000001775 -0.000000873 0.000000191 45 1 -0.000001616 -0.000000640 0.000000117 46 1 0.000002240 -0.000000253 -0.000000616 47 1 0.000002258 -0.000001597 -0.000001394 48 1 0.000002023 -0.000000614 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000067 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= 7.32D-11 DEPred=-2.52D-12 R=-2.90D+01 Trust test=-2.90D+01 RLast= 7.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00217 0.00331 0.00440 0.00588 0.00752 Eigenvalues --- 0.00846 0.01025 0.01181 0.01656 0.01684 Eigenvalues --- 0.01797 0.01878 0.01977 0.02059 0.02112 Eigenvalues --- 0.02146 0.02154 0.02165 0.02185 0.02204 Eigenvalues --- 0.02211 0.02216 0.02235 0.02248 0.02260 Eigenvalues --- 0.02270 0.02281 0.02317 0.02448 0.02490 Eigenvalues --- 0.02547 0.03150 0.03627 0.04519 0.04773 Eigenvalues --- 0.05205 0.05370 0.05544 0.05559 0.05639 Eigenvalues --- 0.05704 0.06084 0.06831 0.07208 0.08061 Eigenvalues --- 0.08434 0.08892 0.09057 0.09546 0.12844 Eigenvalues --- 0.14740 0.15492 0.15811 0.15893 0.15951 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16011 Eigenvalues --- 0.16025 0.16083 0.16444 0.17770 0.18237 Eigenvalues --- 0.19294 0.20436 0.21670 0.21991 0.22248 Eigenvalues --- 0.22797 0.22891 0.23111 0.23640 0.23870 Eigenvalues --- 0.24405 0.24532 0.24704 0.24968 0.25027 Eigenvalues --- 0.25133 0.25367 0.25962 0.26573 0.28598 Eigenvalues --- 0.29318 0.30257 0.30805 0.30933 0.32609 Eigenvalues --- 0.33458 0.34157 0.34508 0.34561 0.34647 Eigenvalues --- 0.34724 0.34896 0.35148 0.35327 0.35457 Eigenvalues --- 0.35489 0.35512 0.35556 0.35599 0.35776 Eigenvalues --- 0.35990 0.36033 0.36175 0.37501 0.38400 Eigenvalues --- 0.38685 0.39703 0.40987 0.42526 0.42976 Eigenvalues --- 0.43490 0.43660 0.45627 0.45798 0.45899 Eigenvalues --- 0.46768 0.47198 0.47515 0.47637 0.48039 Eigenvalues --- 0.48183 0.49797 0.50775 0.52149 0.53475 Eigenvalues --- 0.54120 0.54944 0.56051 0.60321 0.62081 Eigenvalues --- 0.66673 0.71071 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-7.71306750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17428957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.930504D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947515 6.664964 2 9 0 -2.011433 10.803169 2.889722 3 9 0 2.350516 9.529342 -0.057324 4 8 0 1.107018 8.410671 4.442304 5 7 0 1.134147 11.170756 5.057477 6 7 0 2.182771 10.901491 5.860790 7 7 0 2.701608 12.555764 4.412626 8 7 0 -0.483080 7.355948 6.490677 9 7 0 3.712714 4.224943 12.039308 10 6 0 3.095473 11.756162 5.439165 11 6 0 1.462076 12.153098 4.199063 12 6 0 -0.086751 10.392960 5.137946 13 6 0 -0.044989 9.172817 4.182736 14 6 0 -1.330256 8.307985 4.366143 15 6 0 -1.303614 7.079407 3.446982 16 6 0 -1.463271 7.860862 5.798772 17 6 0 -2.194704 7.255961 8.035849 18 6 0 -0.876009 7.013143 7.769680 19 6 0 2.938092 4.698238 11.320454 20 6 0 0.107467 6.424422 8.696815 21 6 0 -0.143001 6.371967 10.074294 22 6 0 0.779599 5.803762 10.938389 23 6 0 1.975769 5.285721 10.427642 24 6 0 2.242408 5.340216 9.055303 25 6 0 1.310173 5.907510 8.199264 26 6 0 0.061122 9.664452 2.744141 27 6 0 1.175337 9.353116 1.965867 28 6 0 1.265909 9.842411 0.671859 29 6 0 0.286736 10.640942 0.103439 30 6 0 -0.829755 10.957581 0.870879 31 6 0 -0.920161 10.467496 2.162856 32 1 0 4.075930 11.808958 5.890731 33 1 0 0.774342 12.537255 3.458037 34 1 0 0.973659 7.975153 5.303813 35 1 0 -2.195498 8.928292 4.118793 36 1 0 -2.751218 7.051467 8.938408 37 1 0 -1.057100 6.792503 10.479351 38 1 0 0.584389 5.766288 12.004022 39 1 0 3.171399 4.937468 8.667839 40 1 0 1.505813 5.947208 7.134000 41 1 0 1.965629 8.736286 2.373679 42 1 0 0.400114 11.002550 -0.911404 43 1 0 -1.629011 11.578403 0.483654 44 1 0 -0.935036 11.038167 4.903737 45 1 0 -0.171274 10.052944 6.171623 46 1 0 -0.415704 6.478943 3.655572 47 1 0 -2.191498 6.465250 3.611211 48 1 0 -1.283150 7.386046 2.398811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660499 4.226026 4.800454 0.000000 5 N 5.455307 3.837831 5.507720 2.827939 0.000000 6 N 5.987673 5.140842 6.077417 3.061622 1.348120 7 N 7.641820 5.253911 5.409524 4.441327 2.188839 8 N 2.555507 5.214027 7.458500 2.799408 4.384318 9 N 9.343823 12.639376 13.278581 9.056734 10.180338 10 C 7.260453 5.786911 5.977046 4.017461 2.082112 11 C 6.584026 3.949930 5.078411 3.767093 1.345142 12 C 4.072484 2.987839 5.803183 2.416293 1.449839 13 C 4.022182 2.863012 4.882997 1.405475 2.479373 14 C 2.842632 2.978215 5.882759 2.440626 3.840141 15 C 3.723275 3.831181 5.624500 2.928153 5.027475 16 C 1.734116 4.173754 7.184890 2.957817 4.272176 17 C 1.716956 6.252910 9.556502 5.014807 5.939492 18 C 2.539531 6.282314 8.831970 4.117877 5.355606 19 C 8.188709 11.525850 12.374920 8.027698 9.185455 20 C 3.984514 7.575321 9.555455 4.800536 6.068487 21 C 4.696658 8.645499 10.901207 6.118674 7.058890 22 C 6.071681 9.877498 11.715520 7.007303 7.969658 23 C 6.755361 10.156783 11.317387 6.807665 8.011282 24 C 6.293537 9.271106 10.029976 5.656550 7.155840 25 C 4.977569 7.949325 9.075858 4.519052 6.132174 26 C 5.240838 2.369252 3.620467 2.355763 2.961731 27 C 6.417440 3.621003 2.346359 2.650587 3.586581 28 C 7.575757 4.072216 1.343909 4.036259 4.584267 29 C 7.801880 3.615422 2.349614 4.946992 5.053840 30 C 6.868981 2.344341 3.607707 4.795093 4.629250 31 C 5.549118 1.353472 4.062838 3.679113 3.618506 32 H 8.065824 6.861024 6.599474 4.739275 3.123412 33 H 6.731883 3.330252 4.887701 4.255367 2.134242 34 H 4.165481 4.768257 5.749176 0.974504 3.209098 35 H 2.834441 2.249369 6.202214 3.358453 4.122657 36 H 2.452820 7.156057 10.634413 6.078517 6.864854 37 H 4.417722 8.637051 11.407175 6.614212 7.305298 38 H 6.771090 10.732144 12.757579 8.027794 8.818446 39 H 7.120636 9.729071 9.893817 5.846362 7.485919 40 H 4.918539 7.346106 8.078387 3.670547 5.633430 41 H 6.582495 4.511688 2.585894 2.263282 3.717630 42 H 8.834338 4.505982 2.589182 5.989970 6.016198 43 H 7.291887 2.556638 4.508652 5.761188 5.359204 44 H 4.094743 2.295672 6.138691 3.359560 2.079118 45 H 3.531327 3.836652 6.740428 2.705852 2.048158 46 H 4.207393 4.672452 5.544592 2.582480 5.136193 47 H 3.481067 4.401194 6.593686 3.918621 5.940823 48 H 4.619243 3.528190 4.881582 3.307359 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480447 6.441943 0.000000 9 N 9.224484 11.339805 7.628576 0.000000 10 C 1.319566 1.359512 5.768329 10.033052 0.000000 11 C 2.201648 1.320678 5.661076 11.374992 2.088874 12 C 2.435536 3.602604 3.348194 10.005456 3.474997 13 C 3.281325 4.363597 2.969770 10.016362 4.256147 14 C 4.615367 5.856767 2.477444 10.048892 5.712126 15 C 5.708737 6.853084 3.164464 10.350825 6.722559 16 C 4.747936 6.427264 1.301709 8.885663 6.007065 17 C 6.097792 8.074003 2.308075 7.753215 7.414888 18 C 5.302759 7.402013 1.381215 6.860041 6.610613 19 C 8.298120 10.464928 6.488034 1.157928 9.188506 20 C 5.691579 7.916893 2.466481 5.385886 6.925888 21 C 6.609041 8.853566 3.731780 4.830893 7.807797 22 C 7.330603 9.584843 4.877066 3.508255 8.428274 23 C 7.241261 9.463655 5.082466 2.596092 8.246530 24 C 6.413755 8.592406 4.250737 3.508549 7.414078 25 C 5.582986 7.776502 2.869319 4.832098 6.709111 26 C 3.968017 4.256253 4.434172 11.372005 4.565708 27 C 4.310779 4.309650 5.216602 11.584932 4.639542 28 C 5.374690 4.839096 6.565068 12.913624 5.453160 29 C 6.067118 5.297853 7.223616 13.977386 6.132103 30 C 5.829037 5.250589 6.683867 13.809281 6.075721 31 C 4.846778 4.747583 5.348160 12.568902 5.340429 32 H 2.099629 2.152039 6.401079 9.770067 1.080738 33 H 3.229956 2.150800 6.133838 12.303120 3.150019 34 H 3.214908 4.976144 1.978421 8.181283 4.337793 35 H 5.108553 6.101355 3.321216 10.943629 6.142850 36 H 6.974143 8.972920 3.350902 7.706311 8.280257 37 H 6.979374 9.173233 4.068966 5.637105 8.202759 38 H 8.164829 10.402350 5.836392 3.487608 9.234798 39 H 6.665320 8.738762 4.893291 3.488197 7.544846 40 H 5.159870 7.246296 2.520735 5.647889 6.256472 41 H 4.110378 4.391740 4.985096 10.808742 4.448977 42 H 7.003620 6.004553 8.298708 14.987669 6.939930 43 H 6.625819 5.928433 7.431461 14.701718 6.849046 44 H 3.264254 3.971079 4.035020 10.905869 4.128826 45 H 2.521543 4.196621 2.733644 9.136776 3.756207 46 H 5.583367 6.871573 2.968417 9.613083 6.584725 47 H 6.623826 7.853605 3.464587 10.531453 7.699820 48 H 6.029616 6.830793 4.169459 11.308864 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827264 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956859 2.518794 1.506664 2.483360 17 C 7.216295 4.762570 4.810623 3.914175 4.677917 18 C 6.680949 4.355699 4.268601 3.669744 4.344301 19 C 10.414786 8.933249 8.936870 8.922528 9.254923 20 C 7.408270 5.334094 5.287137 4.936555 5.475482 21 C 8.397385 6.367031 6.524172 6.143348 6.765261 22 C 9.284306 7.446908 7.594032 7.342822 7.879608 23 C 9.285469 7.636672 7.628356 7.536952 7.918413 24 C 8.402818 6.804476 6.607793 6.599985 6.859470 25 C 7.418358 5.607345 5.350811 5.237075 5.548820 26 C 3.205125 2.506570 1.523981 2.531171 3.006484 27 C 3.592949 3.568785 2.536969 3.623758 3.675412 28 C 4.221247 4.698801 3.806976 4.768886 4.683797 29 C 4.521303 5.054429 4.348114 5.121328 5.137415 30 C 4.214091 4.367919 3.843129 4.414491 4.679859 31 C 3.558433 3.090517 2.553828 3.112257 3.643510 32 H 3.132476 4.460902 5.181550 6.618764 7.568359 33 H 1.081515 2.856847 3.537787 4.810480 5.840045 34 H 4.349051 2.645330 1.931024 2.509587 3.071832 35 H 4.876850 2.762379 2.165311 1.092980 2.159899 36 H 8.138788 5.719132 5.868579 4.950109 5.679093 37 H 8.632742 6.514251 6.807174 6.304174 7.042535 38 H 10.123194 8.306595 8.554126 8.274254 8.860686 39 H 8.657774 7.268981 6.956973 7.080245 7.202152 40 H 6.865045 5.126910 4.638911 4.612764 4.771672 41 H 3.906430 3.820733 2.739676 3.875076 3.819055 42 H 5.344942 6.099449 5.431050 6.173117 6.106494 43 H 4.867171 5.044430 4.688196 5.085136 5.397051 44 H 2.736015 1.091208 2.188963 2.810534 4.234355 45 H 3.312019 1.091441 2.178588 2.765480 4.189008 46 H 6.001456 4.198234 2.769889 2.164881 1.091995 47 H 6.785705 4.710392 3.502151 2.169638 1.092015 48 H 5.788088 4.239784 2.812113 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789794 24 C 5.539920 4.939366 3.765108 2.454999 2.421154 25 C 4.155711 3.758881 2.487239 3.722135 1.400448 26 C 3.861020 6.236325 5.758792 10.319563 6.777482 27 C 4.886740 7.252580 6.585418 10.596391 7.417766 28 C 6.136790 8.537793 7.935467 11.943672 8.799122 29 C 6.574815 8.974340 8.560616 12.967916 9.573781 30 C 5.854497 8.179356 7.946960 12.750281 9.092479 31 C 4.506595 6.813990 6.585665 11.490521 7.752102 32 H 6.802842 8.040657 7.145067 9.018809 7.253691 33 H 5.688110 7.593659 7.199287 11.311481 8.078133 34 H 2.489312 4.244971 3.229123 7.127212 3.829819 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818110 2.734893 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673558 3.405615 39 H 6.185301 5.879616 4.636446 2.673580 3.405811 40 H 3.776290 4.027405 2.685774 4.597581 2.150696 41 H 4.924935 7.180522 6.337267 9.863889 6.984234 42 H 7.639952 10.041083 9.638728 13.993000 10.647195 43 H 6.488302 8.720043 8.631036 13.624659 9.850629 44 H 3.342961 5.069711 4.941450 9.816827 6.063077 45 H 2.571672 3.923356 3.505827 8.053042 4.429499 46 H 2.756883 4.791182 4.174102 8.553904 5.068610 47 H 2.695083 4.494736 4.395857 9.426954 5.581243 48 H 3.437678 5.711746 5.399171 10.229316 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086629 9.048499 7.955362 6.740408 27 C 8.739099 9.657156 9.422633 8.215967 7.123595 28 C 10.121007 11.043044 10.790858 9.565848 8.493952 29 C 10.854804 11.875915 11.752463 10.585756 9.433726 30 C 10.305451 11.423949 11.461792 10.391235 9.153563 31 C 8.942494 10.082142 10.175652 9.154053 7.887083 32 H 8.053723 8.509232 8.218690 7.431079 6.914175 33 H 9.089948 10.064572 10.129342 9.234824 8.168222 34 H 5.155058 6.041609 5.872895 4.756711 3.573797 35 H 6.798200 8.069744 8.394603 7.545756 6.169691 36 H 2.924851 4.245393 5.261187 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130203 8.762010 7.500267 6.509150 42 H 11.934104 12.945617 12.796046 11.609967 10.478163 43 H 11.013427 12.183979 12.307525 11.286099 10.016409 44 H 7.009665 8.170434 8.489814 7.732936 6.498084 45 H 5.364814 6.456141 6.741654 6.029202 4.846713 46 H 6.425403 7.411075 7.280374 6.125304 4.893906 47 H 6.780596 7.934262 8.075960 7.110792 5.798534 48 H 7.825684 8.926530 8.915943 7.805374 6.523545 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533408 5.463438 6.245009 7.015340 7.070325 33 H 3.044885 3.539224 3.907250 3.884210 3.429560 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742979 4.022200 4.969739 5.021726 4.065982 36 H 7.287379 8.326569 9.605338 10.008505 9.167048 37 H 8.326583 9.166238 10.530204 11.147911 10.474841 38 H 10.060560 10.676100 12.062220 12.863698 12.365120 39 H 8.191971 8.270347 9.572098 10.686433 10.632195 40 H 5.930927 6.198308 7.549134 8.540848 8.353765 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746503 3.990508 4.917599 4.969243 4.035036 45 H 3.457248 4.471186 5.688341 6.113786 5.417550 46 H 3.347467 3.694236 4.800342 5.516639 5.290005 47 H 4.007618 4.731015 5.656737 5.990202 5.435513 48 H 2.667856 3.178201 3.938756 4.281078 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971992 4.165201 0.000000 34 H 4.434404 4.966550 4.925382 0.000000 35 H 2.796663 7.125223 4.720292 3.515153 0.000000 36 H 7.805776 8.861829 8.518093 5.285658 5.201921 37 H 9.093317 8.518700 9.255010 5.684086 6.805456 38 H 11.009704 9.277772 10.904858 7.065650 8.938840 39 H 9.467676 7.466450 9.520750 5.037288 8.088515 40 H 7.143573 6.520072 7.581324 2.783044 5.628324 41 H 3.371842 5.124874 4.128239 3.185751 4.516333 42 H 3.388286 7.773735 4.646223 6.937075 6.028485 43 H 2.134549 7.863586 3.942392 6.556770 4.534119 44 H 2.799699 5.165080 2.694306 3.631147 2.580014 45 H 4.099134 4.604479 3.798624 2.526099 3.094582 46 H 4.288500 7.319820 6.177246 2.624056 3.062932 47 H 4.442072 8.545881 6.759357 3.893960 2.514803 48 H 3.111716 7.776592 5.647140 3.725489 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294410 4.960135 4.302288 0.000000 40 H 4.753692 4.298188 4.959724 2.479196 0.000000 41 H 8.257295 8.866628 10.172129 7.449923 5.536338 42 H 11.070716 12.230996 13.937741 11.671638 9.565960 43 H 9.655846 11.097111 13.091932 11.581314 9.260917 44 H 5.955742 7.009140 8.973038 8.261344 6.070394 45 H 4.829086 5.474640 7.277590 6.600958 4.538266 46 H 5.804375 6.861025 8.438286 6.353446 4.009293 47 H 5.388503 6.968881 8.867546 7.527567 5.133081 48 H 6.710700 8.105462 9.918235 8.070889 5.680720 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484830 5.966554 4.506727 0.000000 45 H 4.552397 7.169206 6.066714 1.778070 0.000000 46 H 3.522725 6.479649 6.126799 4.755433 4.377641 47 H 4.895998 6.910687 6.020161 4.915373 4.848563 48 H 3.518287 5.183629 4.622046 4.442277 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722496 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929242840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000014 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2503 518. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000055 -0.000002941 -0.000001148 2 9 -0.000001084 -0.000001324 -0.000000317 3 9 0.000000948 0.000002890 0.000000966 4 8 0.000000422 0.000000832 0.000000277 5 7 -0.000002247 0.000000688 0.000001073 6 7 -0.000002024 0.000001466 0.000001132 7 7 -0.000003008 0.000002321 0.000001923 8 7 0.000000713 -0.000000984 -0.000000690 9 7 0.000001241 0.000001163 0.000000073 10 6 -0.000002550 0.000002208 0.000001462 11 6 -0.000002338 0.000001047 0.000001081 12 6 -0.000001220 -0.000000046 0.000000253 13 6 -0.000000142 -0.000000266 0.000000091 14 6 0.000000660 -0.000000973 -0.000000652 15 6 0.000001777 -0.000000937 -0.000000822 16 6 0.000000401 -0.000001533 -0.000000690 17 6 0.000000118 -0.000002620 -0.000001100 18 6 0.000000408 -0.000001433 -0.000000737 19 6 0.000001224 0.000000821 0.000000128 20 6 0.000000595 -0.000000931 -0.000000569 21 6 0.000000219 -0.000001360 -0.000000576 22 6 0.000000156 -0.000000783 -0.000000453 23 6 0.000001031 0.000000136 -0.000000214 24 6 0.000001307 0.000000757 -0.000000270 25 6 0.000001277 0.000000094 -0.000000290 26 6 0.000000076 0.000000486 0.000000119 27 6 0.000000444 0.000001407 0.000000527 28 6 0.000000640 0.000001812 0.000000481 29 6 0.000000083 0.000001227 0.000000486 30 6 -0.000000474 0.000000089 0.000000214 31 6 -0.000000417 -0.000000206 -0.000000044 32 1 -0.000002827 0.000002940 0.000002008 33 1 -0.000002600 0.000000855 0.000001045 34 1 0.000000490 0.000000578 0.000000024 35 1 0.000000065 -0.000001796 -0.000000736 36 1 0.000000029 -0.000003319 -0.000001389 37 1 -0.000000257 -0.000002245 -0.000000832 38 1 0.000000033 -0.000001289 -0.000000501 39 1 0.000001871 0.000001532 0.000000113 40 1 0.000001558 0.000000568 -0.000000198 41 1 0.000000843 0.000002010 0.000000611 42 1 0.000000125 0.000001476 0.000000574 43 1 -0.000000839 -0.000000470 0.000000043 44 1 -0.000001883 -0.000000952 0.000000222 45 1 -0.000001490 -0.000000567 0.000000185 46 1 0.000002289 -0.000000170 -0.000000752 47 1 0.000002344 -0.000001613 -0.000001283 48 1 0.000001958 -0.000000646 -0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000073 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= -7.37D-11 DEPred=-1.93D-11 R= 3.82D+00 Trust test= 3.82D+00 RLast= 9.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00217 0.00331 0.00440 0.00588 0.00752 Eigenvalues --- 0.00846 0.01025 0.01181 0.01656 0.01684 Eigenvalues --- 0.01797 0.01878 0.01977 0.02059 0.02112 Eigenvalues --- 0.02146 0.02154 0.02165 0.02185 0.02204 Eigenvalues --- 0.02211 0.02216 0.02235 0.02248 0.02260 Eigenvalues --- 0.02270 0.02281 0.02317 0.02448 0.02490 Eigenvalues --- 0.02547 0.03150 0.03627 0.04519 0.04773 Eigenvalues --- 0.05205 0.05370 0.05544 0.05559 0.05639 Eigenvalues --- 0.05704 0.06084 0.06831 0.07208 0.08061 Eigenvalues --- 0.08434 0.08892 0.09057 0.09546 0.12844 Eigenvalues --- 0.14740 0.15492 0.15811 0.15893 0.15951 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16011 Eigenvalues --- 0.16025 0.16083 0.16444 0.17770 0.18237 Eigenvalues --- 0.19294 0.20436 0.21670 0.21991 0.22248 Eigenvalues --- 0.22797 0.22891 0.23111 0.23640 0.23870 Eigenvalues --- 0.24405 0.24532 0.24704 0.24968 0.25027 Eigenvalues --- 0.25133 0.25367 0.25962 0.26573 0.28598 Eigenvalues --- 0.29318 0.30257 0.30805 0.30933 0.32609 Eigenvalues --- 0.33458 0.34157 0.34508 0.34561 0.34647 Eigenvalues --- 0.34724 0.34896 0.35148 0.35327 0.35457 Eigenvalues --- 0.35489 0.35512 0.35556 0.35599 0.35776 Eigenvalues --- 0.35990 0.36033 0.36175 0.37501 0.38400 Eigenvalues --- 0.38685 0.39703 0.40987 0.42526 0.42976 Eigenvalues --- 0.43490 0.43660 0.45627 0.45798 0.45899 Eigenvalues --- 0.46768 0.47198 0.47515 0.47637 0.48039 Eigenvalues --- 0.48183 0.49797 0.50775 0.52149 0.53475 Eigenvalues --- 0.54120 0.54944 0.56051 0.60321 0.62081 Eigenvalues --- 0.66673 0.71071 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-9.43842614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17428957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 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3.14122 D30 0.94811 0.00000 0.00000 0.00001 0.00001 0.94812 D31 3.07511 0.00000 0.00000 0.00001 0.00001 3.07513 D32 -1.09245 0.00000 0.00000 0.00001 0.00001 -1.09244 D33 3.06872 0.00000 0.00000 0.00002 0.00002 3.06874 D34 -1.08746 0.00000 0.00000 0.00002 0.00002 -1.08745 D35 1.02816 0.00000 0.00000 0.00002 0.00002 1.02817 D36 -1.10932 -0.00000 0.00000 0.00001 0.00001 -1.10930 D37 1.01769 0.00000 0.00000 0.00001 0.00001 1.01770 D38 3.13331 -0.00000 0.00000 0.00001 0.00001 3.13332 D39 -1.00990 0.00000 0.00000 0.00000 0.00000 -1.00989 D40 1.11317 -0.00000 0.00000 0.00000 0.00000 1.11317 D41 -3.10525 -0.00000 0.00000 0.00000 0.00000 -3.10524 D42 -3.12554 0.00000 0.00000 0.00000 0.00000 -3.12554 D43 -1.00247 -0.00000 0.00000 0.00000 0.00000 -1.00247 D44 1.06230 -0.00000 0.00000 0.00000 0.00000 1.06230 D45 1.05324 -0.00000 0.00000 0.00000 0.00000 1.05325 D46 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 D47 -1.04210 -0.00000 0.00000 0.00000 0.00000 -1.04210 D48 -0.02084 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.075938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947545 6.664977 2 9 0 -2.011426 10.803169 2.889717 3 9 0 2.350519 9.529315 -0.057323 4 8 0 1.107030 8.410688 4.442317 5 7 0 1.134133 11.170787 5.057467 6 7 0 2.182772 10.901537 5.860766 7 7 0 2.701564 12.555823 4.412602 8 7 0 -0.483073 7.355947 6.490683 9 7 0 3.712685 4.224867 12.039298 10 6 0 3.095456 11.756223 5.439132 11 6 0 1.462036 12.153137 4.199052 12 6 0 -0.086751 10.392973 5.137948 13 6 0 -0.044980 9.172825 4.182742 14 6 0 -1.330244 8.307988 4.366149 15 6 0 -1.303590 7.079404 3.446996 16 6 0 -1.463260 7.860872 5.798780 17 6 0 -2.194694 7.255985 8.035860 18 6 0 -0.876002 7.013151 7.769687 19 6 0 2.938070 4.698180 11.320449 20 6 0 0.107469 6.424416 8.696819 21 6 0 -0.142993 6.371974 10.074301 22 6 0 0.779600 5.803752 10.938393 23 6 0 1.975756 5.285683 10.427640 24 6 0 2.242389 5.340167 9.055300 25 6 0 1.310161 5.907478 8.199263 26 6 0 0.061131 9.664453 2.744145 27 6 0 1.175344 9.353109 1.965872 28 6 0 1.265915 9.842394 0.671859 29 6 0 0.286743 10.640922 0.103434 30 6 0 -0.829748 10.957567 0.870873 31 6 0 -0.920153 10.467493 2.162853 32 1 0 4.075917 11.809033 5.890686 33 1 0 0.774287 12.537286 3.458036 34 1 0 0.973667 7.975165 5.303823 35 1 0 -2.195488 8.928288 4.118793 36 1 0 -2.751208 7.051497 8.938421 37 1 0 -1.057080 6.792531 10.479361 38 1 0 0.584394 5.766286 12.004027 39 1 0 3.171369 4.937398 8.667832 40 1 0 1.505796 5.947167 7.133998 41 1 0 1.965635 8.736281 2.373688 42 1 0 0.400119 11.002520 -0.911413 43 1 0 -1.629005 11.578385 0.483644 44 1 0 -0.935049 11.038166 4.903745 45 1 0 -0.171262 10.052957 6.171627 46 1 0 -0.415672 6.478952 3.655587 47 1 0 -2.191466 6.465238 3.611232 48 1 0 -1.283133 7.386036 2.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660495 4.226027 4.800453 0.000000 5 N 5.455293 3.837815 5.507731 2.827948 0.000000 6 N 5.987674 5.140827 6.077409 3.061625 1.348120 7 N 7.641806 5.253879 5.409548 4.441348 2.188839 8 N 2.555507 5.214034 7.458495 2.799412 4.384343 9 N 9.343822 12.639396 13.278588 9.056746 10.180407 10 C 7.260450 5.786887 5.977044 4.017472 2.082112 11 C 6.584004 3.949900 5.078442 3.767112 1.345142 12 C 4.072467 2.987838 5.803192 2.416293 1.449838 13 C 4.022175 2.863013 4.882996 1.405475 2.479375 14 C 2.842633 2.978219 5.882751 2.440626 3.840142 15 C 3.723285 3.831190 5.624485 2.928152 5.027477 16 C 1.734116 4.173757 7.184884 2.957817 4.272181 17 C 1.716956 6.252910 9.556495 5.014805 5.939494 18 C 2.539531 6.282319 8.831965 4.117878 5.355625 19 C 8.188707 11.525868 12.374925 8.027709 9.185519 20 C 3.984514 7.575330 9.555453 4.800540 6.068522 21 C 4.696658 8.645506 10.901202 6.118672 7.058915 22 C 6.071681 9.877508 11.715518 7.007305 7.969695 23 C 6.755359 10.156798 11.317390 6.807674 8.011338 24 C 6.293535 9.271124 10.029982 5.656566 7.155908 25 C 4.977568 7.949340 9.075862 4.519067 6.132234 26 C 5.240833 2.369252 3.620467 2.355764 2.961728 27 C 6.417433 3.621003 2.346359 2.650586 3.586588 28 C 7.575750 4.072216 1.343909 4.036258 4.584272 29 C 7.801873 3.615422 2.349614 4.946991 5.053837 30 C 6.868975 2.344340 3.607707 4.795093 4.629240 31 C 5.549113 1.353472 4.062838 3.679113 3.618494 32 H 8.065827 6.860999 6.599463 4.739283 3.123412 33 H 6.731852 3.330217 4.887755 4.255390 2.134242 34 H 4.165476 4.768259 5.749173 0.974504 3.209118 35 H 2.834440 2.249374 6.202206 3.358453 4.122655 36 H 2.452820 7.156056 10.634407 6.078515 6.864854 37 H 4.417723 8.637053 11.407166 6.614205 7.305304 38 H 6.771090 10.732153 12.757576 8.027793 8.818477 39 H 7.120634 9.729093 9.893828 5.846385 7.486000 40 H 4.918538 7.346123 8.078394 3.670571 5.633500 41 H 6.582487 4.511687 2.585895 2.263281 3.717645 42 H 8.834331 4.505982 2.589182 5.989970 6.016196 43 H 7.291882 2.556638 4.508652 5.761188 5.359191 44 H 4.094708 2.295674 6.138711 3.359560 2.079118 45 H 3.531316 3.836659 6.740430 2.705844 2.048158 46 H 4.207409 4.672455 5.544567 2.582473 5.136192 47 H 3.481081 4.401210 6.593671 3.918616 5.940824 48 H 4.619249 3.528199 4.881570 3.307365 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480483 6.441975 0.000000 9 N 9.224576 11.339915 7.628576 0.000000 10 C 1.319566 1.359512 5.768367 10.033170 0.000000 11 C 2.201648 1.320678 5.661099 11.375075 2.088874 12 C 2.435537 3.602604 3.348206 10.005492 3.474997 13 C 3.281324 4.363601 2.969775 10.016377 4.256148 14 C 4.615372 5.856769 2.477443 10.048891 5.712130 15 C 5.708739 6.853088 3.164452 10.350800 6.722562 16 C 4.747951 6.427271 1.301709 8.885663 6.007079 17 C 6.097811 8.074009 2.308075 7.753213 7.414906 18 C 5.302794 7.402041 1.381215 6.860040 6.610650 19 C 8.298208 10.465029 6.488034 1.157928 9.188615 20 C 5.691633 7.916944 2.466481 5.385886 6.925948 21 C 6.609085 8.853605 3.731779 4.830894 7.807848 22 C 7.330661 9.584902 4.877066 3.508256 8.428343 23 C 7.241341 9.463742 5.082467 2.596092 8.246626 24 C 6.413847 8.592507 4.250738 3.508548 7.414187 25 C 5.583068 7.776586 2.869320 4.832098 6.709205 26 C 3.968005 4.256249 4.434174 11.372019 4.565696 27 C 4.310770 4.309665 5.216600 11.584942 4.639539 28 C 5.374678 4.839106 6.565065 12.913634 5.453150 29 C 6.067101 5.297843 7.223615 13.977399 6.132082 30 C 5.829017 5.250565 6.683869 13.809296 6.075694 31 C 4.846761 4.747560 5.348164 12.568919 5.340406 32 H 2.099629 2.152039 6.401121 9.770207 1.080738 33 H 3.229956 2.150799 6.133855 12.303193 3.150019 34 H 3.214929 4.976176 1.978424 8.181295 4.337821 35 H 5.108556 6.101349 3.321217 10.943632 6.142849 36 H 6.974161 8.972924 3.350902 7.706308 8.280274 37 H 6.979398 9.173250 4.068965 5.637106 8.202787 38 H 8.164880 10.402401 5.836392 3.487609 9.234859 39 H 6.665426 8.738884 4.893292 3.488195 7.544975 40 H 5.159961 7.246392 2.520737 5.647888 6.256575 41 H 4.110377 4.391773 4.985092 10.808749 4.448988 42 H 7.003603 6.004543 8.298707 14.987681 6.939908 43 H 6.625799 5.928400 7.431464 14.701735 6.849015 44 H 3.264255 3.971078 4.035020 10.905897 4.128827 45 H 2.521547 4.196622 2.733658 9.136807 3.756209 46 H 5.583366 6.871578 2.968406 9.613056 6.584727 47 H 6.623829 7.853608 3.464565 10.531408 7.699823 48 H 6.029618 6.830799 4.169451 11.308844 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339704 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827267 3.914045 2.551046 1.534591 0.000000 16 C 5.435074 2.956858 2.518793 1.506664 2.483359 17 C 7.216292 4.762563 4.810620 3.914174 4.677918 18 C 6.680966 4.355704 4.268602 3.669742 4.344293 19 C 10.414862 8.933282 8.936884 8.922527 9.254900 20 C 7.408306 5.334109 5.287143 4.936554 5.475468 21 C 8.397411 6.367038 6.524173 6.143347 6.765250 22 C 9.284347 7.446923 7.594037 7.342821 7.879593 23 C 9.285534 7.636700 7.628368 7.536951 7.918393 24 C 8.402895 6.804512 6.607809 6.599984 6.859445 25 C 7.418424 5.607377 5.350826 5.237074 5.548797 26 C 3.205126 2.506572 1.523981 2.531170 3.006483 27 C 3.592971 3.568791 2.536968 3.623752 3.675402 28 C 4.221266 4.698808 3.806976 4.768880 4.683786 29 C 4.521305 5.054435 4.348115 5.121325 5.137409 30 C 4.214076 4.367922 3.843129 4.414490 4.679859 31 C 3.558416 3.090518 2.553829 3.112258 3.643513 32 H 3.132475 4.460902 5.181549 6.618769 7.568362 33 H 1.081515 2.856847 3.537795 4.810477 5.840049 34 H 4.349077 2.645335 1.931024 2.509583 3.071823 35 H 4.876841 2.762381 2.165311 1.092980 2.159899 36 H 8.138782 5.719124 5.868576 4.950109 5.679095 37 H 8.632747 6.514246 6.807169 6.304172 7.042530 38 H 10.123228 8.306606 8.554128 8.274253 8.860674 39 H 8.657869 7.269025 6.956995 7.080245 7.202124 40 H 6.865121 5.126949 4.638932 4.612763 4.771645 41 H 3.906465 3.820740 2.739675 3.875068 3.819040 42 H 5.344946 6.099456 5.431050 6.173112 6.106487 43 H 4.867149 5.044433 4.688196 5.085136 5.397053 44 H 2.736013 1.091208 2.188964 2.810527 4.234351 45 H 3.312019 1.091441 2.178587 2.765485 4.189009 46 H 6.001459 4.198230 2.769884 2.164881 1.091995 47 H 6.785706 4.710391 3.502150 2.169638 1.092015 48 H 5.788094 4.239789 2.812118 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195705 4.263963 1.438164 2.789794 24 C 5.539920 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487239 3.722135 1.400448 26 C 3.861019 6.236322 5.758793 10.319575 6.777486 27 C 4.886736 7.252575 6.585416 10.596400 7.417766 28 C 6.136786 8.537788 7.935464 11.943680 8.799122 29 C 6.574812 8.974336 8.560615 12.967927 9.573783 30 C 5.854496 8.179353 7.946961 12.750295 9.092484 31 C 4.506595 6.813989 6.585667 11.490535 7.752108 32 H 6.802860 8.040683 7.145112 9.018939 7.253762 33 H 5.688106 7.593646 7.199296 11.311546 8.078160 34 H 2.489310 4.244969 3.229123 7.127222 3.829824 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818109 2.734895 2.724664 4.588568 2.160819 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636446 2.673580 3.405811 40 H 3.776290 4.027404 2.685774 4.597580 2.150696 41 H 4.924928 7.180516 6.337262 9.863895 6.984232 42 H 7.639949 10.041079 9.638726 13.993010 10.647197 43 H 6.488301 8.720041 8.631038 13.624674 9.850634 44 H 3.342947 5.069689 4.941443 9.816851 6.063080 45 H 2.571675 3.923353 3.505835 8.053071 4.429514 46 H 2.756885 4.791189 4.174098 8.553879 5.068597 47 H 2.695078 4.494733 4.395840 9.426911 5.581216 48 H 3.437677 5.711746 5.399165 10.229298 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038238 9.086633 9.048509 7.955376 6.740419 27 C 8.739096 9.657157 9.422640 8.215977 7.123603 28 C 10.121005 11.043045 10.790864 9.565857 8.493959 29 C 10.854804 11.875918 11.752471 10.585766 9.433733 30 C 10.305454 11.423955 11.461803 10.391248 9.153574 31 C 8.942497 10.082148 10.175664 9.154068 7.887096 32 H 8.053784 8.509315 8.218803 7.431206 6.914281 33 H 9.089963 10.064603 10.129396 9.234891 8.168277 34 H 5.155057 6.041612 5.872904 4.756727 3.573812 35 H 6.798202 8.069747 8.394606 7.545758 6.169693 36 H 2.924852 4.245392 5.261184 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326806 9.130201 8.762014 7.500275 6.509155 42 H 11.934103 12.945620 12.796053 11.609976 10.478170 43 H 11.013431 12.183987 12.307537 11.286113 10.016420 44 H 7.009661 8.170439 8.489833 7.732962 6.498105 45 H 5.364821 6.456155 6.741679 6.029234 4.846743 46 H 6.425393 7.411061 7.280352 6.125277 4.893881 47 H 6.780575 7.934234 8.075921 7.110747 5.798493 48 H 7.825676 8.926519 8.915927 7.805355 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533393 5.463428 6.244992 7.015312 7.070294 33 H 3.044898 3.539264 3.907292 3.884232 3.429556 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742978 4.022195 4.969734 5.021722 4.065981 36 H 7.287376 8.326564 9.605333 10.008501 9.167045 37 H 8.326578 9.166230 10.530198 11.147907 10.474839 38 H 10.060563 10.676098 12.062220 12.863700 12.365124 39 H 8.191990 8.270362 9.572112 10.686448 10.632212 40 H 5.930943 6.198320 7.549144 8.540858 8.353778 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746513 3.990523 4.917618 4.969261 4.035051 45 H 3.457249 4.471187 5.688344 6.113790 5.417556 46 H 3.347459 3.694218 4.800323 5.516626 5.289998 47 H 4.007619 4.731006 5.656728 5.990200 5.435519 48 H 2.667861 3.178196 3.938749 4.281075 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376298 0.000000 33 H 2.971981 4.165200 0.000000 34 H 4.434404 4.966578 4.925407 0.000000 35 H 2.796664 7.125224 4.720279 3.515151 0.000000 36 H 7.805774 8.861854 8.518076 5.285656 5.201921 37 H 9.093316 8.518738 9.255005 5.684079 6.805458 38 H 11.009709 9.277848 10.904882 7.065650 8.938843 39 H 9.467695 7.466600 9.520834 5.037309 8.088518 40 H 7.143588 6.520185 7.581390 2.783070 5.628326 41 H 3.371842 5.124878 4.128288 3.185748 4.516326 42 H 3.388286 7.773706 4.646246 6.937073 6.028481 43 H 2.134549 7.863551 3.942374 6.556769 4.534118 44 H 2.799710 5.165081 2.694302 3.631147 2.580008 45 H 4.099139 4.604482 3.798622 2.526097 3.094592 46 H 4.288497 7.319822 6.177252 2.624042 3.062932 47 H 4.442081 8.545884 6.759359 3.893946 2.514807 48 H 3.111722 7.776595 5.647149 3.725486 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753689 4.298189 4.959725 2.479196 0.000000 41 H 8.257289 8.866618 10.172125 7.449937 5.536350 42 H 11.070712 12.230992 13.937743 11.671652 9.565968 43 H 9.655843 11.097111 13.091939 11.581332 9.260929 44 H 5.955718 7.009123 8.973039 8.261379 6.070422 45 H 4.829082 5.474635 7.277599 6.600998 4.538303 46 H 5.804383 6.861022 8.438274 6.353413 4.009262 47 H 5.388502 6.968870 8.867521 7.527516 5.133033 48 H 6.710701 8.105458 9.918225 8.070867 5.680700 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484844 5.966574 4.506740 0.000000 45 H 4.552396 7.169212 6.066720 1.778069 0.000000 46 H 3.522701 6.479634 6.126795 4.755426 4.377636 47 H 4.895982 6.910684 6.020170 4.915368 4.848564 48 H 3.518279 5.183623 4.622049 4.442280 4.752134 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722491 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8916148329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000030 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3119 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000071 -0.000003033 -0.000001324 2 9 -0.000000932 -0.000001306 -0.000000208 3 9 0.000001054 0.000002941 0.000000900 4 8 0.000000339 0.000000858 0.000000320 5 7 -0.000001737 0.000000738 0.000000766 6 7 -0.000002174 0.000001495 0.000001196 7 7 -0.000002858 0.000001981 0.000001409 8 7 0.000000522 -0.000000732 -0.000000474 9 7 0.000001341 0.000001358 0.000000191 10 6 -0.000002641 0.000002143 0.000001942 11 6 -0.000002755 0.000001317 0.000001283 12 6 -0.000001414 -0.000000381 0.000000279 13 6 -0.000000085 0.000000249 -0.000000058 14 6 0.000000493 -0.000001179 -0.000000576 15 6 0.000001942 -0.000000848 -0.000000904 16 6 0.000000471 -0.000001579 -0.000000776 17 6 0.000000175 -0.000002638 -0.000001093 18 6 0.000000490 -0.000001575 -0.000000810 19 6 0.000000976 0.000000766 -0.000000147 20 6 0.000000626 -0.000000948 -0.000000556 21 6 0.000000177 -0.000001530 -0.000000692 22 6 0.000000628 -0.000001043 -0.000000539 23 6 0.000000973 0.000000228 -0.000000136 24 6 0.000001410 0.000000750 0.000000175 25 6 0.000001129 0.000000223 -0.000000245 26 6 -0.000000100 0.000000310 0.000000216 27 6 0.000000533 0.000001521 0.000000410 28 6 0.000000503 0.000001812 0.000000663 29 6 0.000000055 0.000001183 0.000000474 30 6 -0.000000404 0.000000096 0.000000112 31 6 -0.000000526 -0.000000360 0.000000060 32 1 -0.000002768 0.000002947 0.000001997 33 1 -0.000002557 0.000000770 0.000001046 34 1 0.000000564 0.000000534 0.000000088 35 1 0.000000126 -0.000001732 -0.000000777 36 1 0.000000048 -0.000003300 -0.000001338 37 1 -0.000000329 -0.000002293 -0.000000895 38 1 0.000000045 -0.000001311 -0.000000593 39 1 0.000001809 0.000001658 0.000000158 40 1 0.000001496 0.000000622 -0.000000217 41 1 0.000000881 0.000002040 0.000000585 42 1 0.000000133 0.000001535 0.000000607 43 1 -0.000000781 -0.000000445 0.000000043 44 1 -0.000001842 -0.000000851 0.000000070 45 1 -0.000001481 -0.000000567 0.000000172 46 1 0.000002199 -0.000000199 -0.000000711 47 1 0.000002223 -0.000001634 -0.000001319 48 1 0.000001951 -0.000000589 -0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000750 RMS 0.000000127 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= 3.91D-11 DEPred=-2.08D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 8.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00217 0.00331 0.00440 0.00588 0.00752 Eigenvalues --- 0.00846 0.01025 0.01181 0.01656 0.01684 Eigenvalues --- 0.01797 0.01878 0.01977 0.02059 0.02112 Eigenvalues --- 0.02146 0.02154 0.02165 0.02185 0.02204 Eigenvalues --- 0.02211 0.02216 0.02235 0.02248 0.02260 Eigenvalues --- 0.02270 0.02281 0.02317 0.02448 0.02490 Eigenvalues --- 0.02547 0.03150 0.03627 0.04520 0.04773 Eigenvalues --- 0.05205 0.05370 0.05544 0.05559 0.05639 Eigenvalues --- 0.05704 0.06084 0.06831 0.07208 0.08061 Eigenvalues --- 0.08434 0.08892 0.09057 0.09546 0.12844 Eigenvalues --- 0.14740 0.15492 0.15811 0.15893 0.15951 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16011 Eigenvalues --- 0.16025 0.16083 0.16444 0.17770 0.18237 Eigenvalues --- 0.19294 0.20436 0.21670 0.21991 0.22248 Eigenvalues --- 0.22797 0.22891 0.23111 0.23640 0.23870 Eigenvalues --- 0.24405 0.24532 0.24704 0.24968 0.25027 Eigenvalues --- 0.25133 0.25367 0.25962 0.26573 0.28598 Eigenvalues --- 0.29318 0.30257 0.30805 0.30933 0.32609 Eigenvalues --- 0.33458 0.34157 0.34508 0.34561 0.34647 Eigenvalues --- 0.34724 0.34896 0.35148 0.35327 0.35457 Eigenvalues --- 0.35489 0.35512 0.35556 0.35599 0.35776 Eigenvalues --- 0.35990 0.36033 0.36175 0.37501 0.38400 Eigenvalues --- 0.38685 0.39703 0.40987 0.42526 0.42976 Eigenvalues --- 0.43490 0.43660 0.45627 0.45798 0.45899 Eigenvalues --- 0.46768 0.47198 0.47515 0.47637 0.48039 Eigenvalues --- 0.48183 0.49797 0.50775 0.52149 0.53475 Eigenvalues --- 0.54120 0.54944 0.56051 0.60321 0.62081 Eigenvalues --- 0.66673 0.71071 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-2.98643295D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17428958D-03 Quartic linear search produced a step of -0.81924. Iteration 1 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 -0.00000 0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 0.00000 2.12425 A11 2.15267 0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 -0.00000 1.94484 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 -0.00000 0.00000 -0.00000 1.85970 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90981 -0.00000 -0.00000 0.00000 -0.00000 1.90981 A32 1.88991 0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 -0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 -0.00000 0.00000 -0.00000 1.98792 A40 2.13706 0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 -0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10945 0.00000 -0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 0.00000 -0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 -0.00000 0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 -0.00000 0.00000 2.09131 A59 2.10165 -0.00000 -0.00000 0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 -0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 -0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 0.00000 2.10473 A64 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 -0.00000 2.12954 A68 2.04666 0.00000 -0.00000 0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 -0.00000 0.00000 0.00000 2.08792 A70 2.09492 0.00000 0.00000 -0.00000 0.00000 2.09492 A71 2.10034 0.00000 -0.00000 0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 0.00000 2.06796 A73 2.07378 -0.00000 -0.00000 0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 0.00000 2.14144 A75 2.06236 0.00000 -0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 -0.00000 -0.00000 0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 0.00000 2.05547 A83 2.14913 0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 -0.00000 0.00000 0.00000 3.14154 A85 3.14195 -0.00000 -0.00000 0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 -0.00000 0.00000 3.12094 D3 0.00718 0.00000 -0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 -0.00000 0.00000 -0.00000 -3.11260 D5 1.23711 0.00000 -0.00001 -0.00000 -0.00001 1.23710 D6 -0.88268 -0.00000 -0.00001 -0.00000 -0.00001 -0.88269 D7 -2.98087 -0.00000 -0.00001 -0.00000 -0.00001 -2.98089 D8 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 0.00000 0.00000 -0.00000 0.00000 -0.00745 D11 -3.14032 -0.00000 -0.00000 0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 -0.00000 -0.00000 -3.07922 D13 0.07110 0.00000 -0.00000 -0.00000 -0.00000 0.07109 D14 -1.57194 -0.00000 -0.00001 -0.00000 -0.00001 -1.57195 D15 2.57306 0.00000 -0.00001 -0.00000 -0.00001 2.57305 D16 0.52042 -0.00000 -0.00001 -0.00000 -0.00001 0.52041 D17 1.49294 -0.00000 -0.00001 -0.00000 -0.00001 1.49294 D18 -0.64524 -0.00000 -0.00000 -0.00000 -0.00001 -0.64525 D19 -2.69788 -0.00000 -0.00001 0.00000 -0.00001 -2.69788 D20 -0.00318 -0.00000 -0.00000 0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 -0.00000 0.00000 3.13164 D22 -0.00108 0.00000 0.00000 -0.00000 0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 -0.00000 -0.00000 0.00000 -0.00000 0.00505 D25 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D26 -0.00670 0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 -0.00000 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-3.13253 D82 0.00121 -0.00000 -0.00000 0.00000 -0.00000 0.00121 D83 0.00792 -0.00000 -0.00000 0.00000 -0.00000 0.00792 D84 -3.14153 0.00000 -0.00000 0.00000 -0.00000 -3.14153 D85 0.00694 0.00000 -0.00000 0.00000 -0.00000 0.00694 D86 3.13932 -0.00000 -0.00000 0.00000 -0.00000 3.13932 D87 -3.11653 0.00000 0.00000 -0.00000 -0.00000 -3.11653 D88 0.01585 0.00000 -0.00000 0.00000 -0.00000 0.01585 D89 3.13870 -0.00000 -0.00000 0.00000 -0.00000 3.13870 D90 0.00094 -0.00000 -0.00000 0.00000 -0.00000 0.00094 D91 0.00628 -0.00000 -0.00000 0.00000 -0.00000 0.00628 D92 -3.13148 -0.00000 -0.00000 0.00000 -0.00000 -3.13148 D93 3.14112 0.00000 0.00000 -0.00000 0.00000 3.14112 D94 0.00305 0.00000 0.00000 -0.00000 0.00000 0.00305 D95 -0.00430 0.00000 0.00000 -0.00000 0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 -0.00000 0.00000 3.14081 D97 -0.00019 0.00000 -0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 -0.00000 0.00000 0.00000 -3.13388 D99 3.13786 0.00000 0.00000 -0.00000 -0.00000 3.13786 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00016 0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 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=-4.419349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947516 6.664966 2 9 0 -2.011434 10.803166 2.889718 3 9 0 2.350517 9.529337 -0.057324 4 8 0 1.107020 8.410675 4.442305 5 7 0 1.134145 11.170761 5.057477 6 7 0 2.182768 10.901500 5.860792 7 7 0 2.701604 12.555773 4.412629 8 7 0 -0.483077 7.355952 6.490679 9 7 0 3.712707 4.224922 12.039303 10 6 0 3.095469 11.756173 5.439168 11 6 0 1.462073 12.153104 4.199063 12 6 0 -0.086752 10.392964 5.137944 13 6 0 -0.044988 9.172819 4.182736 14 6 0 -1.330255 8.307986 4.366144 15 6 0 -1.303612 7.079407 3.446985 16 6 0 -1.463268 7.860865 5.798774 17 6 0 -2.194701 7.255964 8.035850 18 6 0 -0.876006 7.013147 7.769682 19 6 0 2.938087 4.698223 11.320452 20 6 0 0.107470 6.424424 8.696816 21 6 0 -0.142997 6.371972 10.074296 22 6 0 0.779601 5.803763 10.938390 23 6 0 1.975767 5.285713 10.427641 24 6 0 2.242405 5.340207 9.055302 25 6 0 1.310172 5.907506 8.199263 26 6 0 0.061123 9.664452 2.744140 27 6 0 1.175338 9.353115 1.965867 28 6 0 1.265910 9.842408 0.671858 29 6 0 0.286736 10.640936 0.103436 30 6 0 -0.829756 10.957575 0.870875 31 6 0 -0.920161 10.467494 2.162852 32 1 0 4.075924 11.808972 5.890736 33 1 0 0.774340 12.537259 3.458035 34 1 0 0.973662 7.975160 5.303815 35 1 0 -2.195497 8.928293 4.118795 36 1 0 -2.751215 7.051468 8.938409 37 1 0 -1.057093 6.792514 10.479354 38 1 0 0.584392 5.766289 12.004023 39 1 0 3.171393 4.937453 8.667836 40 1 0 1.505811 5.947202 7.133999 41 1 0 1.965630 8.736287 2.373681 42 1 0 0.400114 11.002541 -0.911409 43 1 0 -1.629013 11.578395 0.483648 44 1 0 -0.935037 11.038170 4.903733 45 1 0 -0.171277 10.052949 6.171622 46 1 0 -0.415704 6.478941 3.655580 47 1 0 -2.191498 6.465253 3.611212 48 1 0 -1.283143 7.386043 2.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828335 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660499 4.226026 4.800453 0.000000 5 N 5.455307 3.837834 5.507723 2.827940 0.000000 6 N 5.987672 5.140845 6.077423 3.061625 1.348120 7 N 7.641821 5.253914 5.409533 4.441330 2.188839 8 N 2.555507 5.214028 7.458499 2.799408 4.384318 9 N 9.343822 12.639383 13.278583 9.056739 10.180352 10 C 7.260452 5.786915 5.977054 4.017464 2.082112 11 C 6.584027 3.949933 5.078416 3.767094 1.345142 12 C 4.072485 2.987841 5.803184 2.416294 1.449838 13 C 4.022183 2.863013 4.882996 1.405475 2.479374 14 C 2.842632 2.978215 5.882758 2.440626 3.840141 15 C 3.723273 3.831180 5.624500 2.928154 5.027476 16 C 1.734116 4.173755 7.184889 2.957817 4.272176 17 C 1.716956 6.252913 9.556501 5.014807 5.939492 18 C 2.539531 6.282316 8.831969 4.117877 5.355606 19 C 8.188708 11.525857 12.374921 8.027703 9.185467 20 C 3.984514 7.575324 9.555454 4.800537 6.068490 21 C 4.696658 8.645502 10.901205 6.118674 7.058891 22 C 6.071681 9.877502 11.715520 7.007304 7.969662 23 C 6.755360 10.156788 11.317387 6.807669 8.011291 24 C 6.293535 9.271111 10.029977 5.656555 7.155851 25 C 4.977568 7.949329 9.075858 4.519055 6.132182 26 C 5.240839 2.369252 3.620467 2.355763 2.961734 27 C 6.417440 3.621003 2.346359 2.650586 3.586584 28 C 7.575758 4.072216 1.343909 4.036258 4.584271 29 C 7.801880 3.615422 2.349614 4.946991 5.053844 30 C 6.868982 2.344340 3.607707 4.795093 4.629253 31 C 5.549120 1.353472 4.062838 3.679113 3.618509 32 H 8.065823 6.861027 6.599483 4.739279 3.123412 33 H 6.731884 3.330255 4.887707 4.255368 2.134242 34 H 4.165482 4.768258 5.749174 0.974504 3.209097 35 H 2.834441 2.249369 6.202214 3.358453 4.122657 36 H 2.452820 7.156060 10.634412 6.078518 6.864855 37 H 4.417723 8.637053 11.407172 6.614211 7.305294 38 H 6.771090 10.732148 12.757578 8.027795 8.818449 39 H 7.120634 9.729078 9.893819 5.846369 7.485934 40 H 4.918538 7.346110 8.078388 3.670552 5.633440 41 H 6.582494 4.511688 2.585894 2.263281 3.717632 42 H 8.834338 4.505982 2.589182 5.989970 6.016203 43 H 7.291889 2.556638 4.508652 5.761188 5.359208 44 H 4.094746 2.295673 6.138691 3.359560 2.079118 45 H 3.531326 3.836652 6.740429 2.705853 2.048158 46 H 4.207388 4.672454 5.544596 2.582484 5.136197 47 H 3.481066 4.401190 6.593684 3.918623 5.940824 48 H 4.619243 3.528190 4.881578 3.307356 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480446 6.441943 0.000000 9 N 9.224501 11.339823 7.628576 0.000000 10 C 1.319566 1.359512 5.768328 10.033071 0.000000 11 C 2.201648 1.320678 5.661076 11.375007 2.088874 12 C 2.435537 3.602604 3.348195 10.005468 3.474997 13 C 3.281327 4.363599 2.969770 10.016367 4.256149 14 C 4.615367 5.856768 2.477444 10.048893 5.712128 15 C 5.708740 6.853087 3.164463 10.350820 6.722563 16 C 4.747936 6.427264 1.301709 8.885663 6.007065 17 C 6.097791 8.074003 2.308075 7.753214 7.414887 18 C 5.302758 7.402013 1.381215 6.860040 6.610613 19 C 8.298135 10.464943 6.488034 1.157928 9.188521 20 C 5.691582 7.916895 2.466481 5.385886 6.925890 21 C 6.609041 8.853565 3.731779 4.830894 7.807797 22 C 7.330608 9.584847 4.877066 3.508256 8.428279 23 C 7.241272 9.463666 5.082467 2.596092 8.246541 24 C 6.413769 8.592420 4.250737 3.508548 7.414092 25 C 5.582996 7.776512 2.869320 4.832098 6.709122 26 C 3.968021 4.256258 4.434172 11.372010 4.565712 27 C 4.310784 4.309658 5.216601 11.584935 4.639549 28 C 5.374695 4.839105 6.565067 12.913627 5.453167 29 C 6.067123 5.297861 7.223615 13.977391 6.132110 30 C 5.829041 5.250596 6.683867 13.809286 6.075726 31 C 4.846782 4.747588 5.348161 12.568908 5.340433 32 H 2.099629 2.152039 6.401078 9.770088 1.080738 33 H 3.229956 2.150799 6.133838 12.303134 3.150019 34 H 3.214907 4.976144 1.978422 8.181287 4.337793 35 H 5.108552 6.101356 3.321216 10.943629 6.142850 36 H 6.974143 8.972921 3.350902 7.706309 8.280257 37 H 6.979368 9.173228 4.068965 5.637106 8.202753 38 H 8.164832 10.402353 5.836392 3.487609 9.234800 39 H 6.665339 8.738781 4.893292 3.488196 7.544866 40 H 5.159884 7.246309 2.520736 5.647889 6.256485 41 H 4.110382 4.391746 4.985094 10.808744 4.448984 42 H 7.003626 6.004562 8.298707 14.987673 6.939937 43 H 6.625824 5.928440 7.431461 14.701724 6.849052 44 H 3.264254 3.971078 4.035021 10.905881 4.128825 45 H 2.521544 4.196622 2.733644 9.136789 3.756207 46 H 5.583373 6.871580 2.968413 9.613074 6.584732 47 H 6.623829 7.853608 3.464590 10.531450 7.699824 48 H 6.029616 6.830795 4.169457 11.308857 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827266 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518794 1.506664 2.483360 17 C 7.216295 4.762571 4.810623 3.914175 4.677916 18 C 6.680949 4.355700 4.268601 3.669743 4.344300 19 C 10.414799 8.933259 8.936875 8.922529 9.254919 20 C 7.408272 5.334098 5.287139 4.936555 5.475480 21 C 8.397386 6.367033 6.524173 6.143348 6.765259 22 C 9.284311 7.446912 7.594034 7.342822 7.879606 23 C 9.285479 7.636680 7.628360 7.536952 7.918410 24 C 8.402829 6.804485 6.607797 6.599986 6.859466 25 C 7.418367 5.607352 5.350815 5.237075 5.548817 26 C 3.205129 2.506570 1.523981 2.531171 3.006484 27 C 3.592954 3.568786 2.536968 3.623758 3.675412 28 C 4.221253 4.698802 3.806976 4.768886 4.683796 29 C 4.521309 5.054430 4.348114 5.121328 5.137414 30 C 4.214096 4.367920 3.843129 4.414491 4.679858 31 C 3.558437 3.090518 2.553829 3.112257 3.643510 32 H 3.132475 4.460902 5.181552 6.618765 7.568362 33 H 1.081515 2.856847 3.537788 4.810481 5.840047 34 H 4.349050 2.645329 1.931024 2.509588 3.071835 35 H 4.876850 2.762378 2.165311 1.092980 2.159899 36 H 8.138789 5.719134 5.868580 4.950109 5.679091 37 H 8.632738 6.514250 6.807173 6.304173 7.042534 38 H 10.123197 8.306599 8.554127 8.274254 8.860684 39 H 8.657790 7.268992 6.956979 7.080246 7.202147 40 H 6.865055 5.126918 4.638915 4.612764 4.771668 41 H 3.906434 3.820733 2.739676 3.875075 3.819055 42 H 5.344949 6.099451 5.431050 6.173116 6.106493 43 H 4.867177 5.044432 4.688196 5.085136 5.397050 44 H 2.736014 1.091208 2.188963 2.810534 4.234355 45 H 3.312019 1.091441 2.178588 2.765478 4.189007 46 H 6.001462 4.198237 2.769892 2.164881 1.091995 47 H 6.785706 4.710391 3.502151 2.169638 1.092015 48 H 5.788089 4.239783 2.812112 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758793 10.319567 6.777483 27 C 4.886740 7.252579 6.585418 10.596394 7.417766 28 C 6.136790 8.537793 7.935466 11.943675 8.799122 29 C 6.574815 8.974340 8.560616 12.967920 9.573782 30 C 5.854497 8.179357 7.946961 12.750286 9.092481 31 C 4.506595 6.813992 6.585666 11.490526 7.752104 32 H 6.802842 8.040656 7.145067 9.018826 7.253693 33 H 5.688111 7.593660 7.199288 11.311493 8.078136 34 H 2.489312 4.244972 3.229123 7.127215 3.829821 35 H 2.120823 4.259109 4.328720 9.803624 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734894 2.724664 4.588569 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685774 4.597581 2.150696 41 H 4.924933 7.180521 6.337265 9.863891 6.984233 42 H 7.639952 10.041083 9.638728 13.993003 10.647196 43 H 6.488302 8.720045 8.631037 13.624664 9.850630 44 H 3.342962 5.069714 4.941453 9.816838 6.063081 45 H 2.571670 3.923356 3.505828 8.053054 4.429503 46 H 2.756879 4.791176 4.174097 8.553896 5.068604 47 H 2.695084 4.494737 4.395860 9.426952 5.581245 48 H 3.437678 5.711746 5.399170 10.229310 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086631 9.048502 7.955366 6.740410 27 C 8.739098 9.657157 9.422635 8.215969 7.123597 28 C 10.121007 11.043044 10.790860 9.565850 8.493953 29 C 10.854804 11.875917 11.752466 10.585758 9.433727 30 C 10.305452 11.423952 11.461795 10.391239 9.153566 31 C 8.942495 10.082144 10.175656 9.154057 7.887086 32 H 8.053721 8.509236 8.218702 7.431096 6.914187 33 H 9.089949 10.064577 10.129350 9.234834 8.168230 34 H 5.155058 6.041611 5.872898 4.756715 3.573801 35 H 6.798200 8.069744 8.394603 7.545756 6.169691 36 H 2.924851 4.245392 5.261184 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326810 9.130203 8.762011 7.500268 6.509150 42 H 11.934104 12.945618 12.796048 11.609969 10.478164 43 H 11.013428 12.183982 12.307529 11.286103 10.016412 44 H 7.009669 8.170440 8.489823 7.732946 6.498092 45 H 5.364816 6.456147 6.741664 6.029213 4.846722 46 H 6.425397 7.411069 7.280366 6.125296 4.893899 47 H 6.780598 7.934263 8.075959 7.110791 5.798534 48 H 7.825682 8.926527 8.915937 7.805368 6.523539 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533413 5.463445 6.245018 7.015347 7.070331 33 H 3.044888 3.539228 3.907256 3.884216 3.429566 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022201 4.969740 5.021727 4.065983 36 H 7.287380 8.326569 9.605338 10.008506 9.167049 37 H 8.326582 9.166236 10.530203 11.147911 10.474841 38 H 10.060562 10.676100 12.062221 12.863699 12.365122 39 H 8.191976 8.270351 9.572101 10.686437 10.632200 40 H 5.930930 6.198310 7.549136 8.540849 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746502 3.990507 4.917599 4.969243 4.035037 45 H 3.457249 4.471187 5.688342 6.113787 5.417551 46 H 3.347471 3.694241 4.800347 5.516644 5.290008 47 H 4.007616 4.731014 5.656734 5.990198 5.435508 48 H 2.667854 3.178198 3.938752 4.281076 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376328 0.000000 33 H 2.971996 4.165201 0.000000 34 H 4.434404 4.966550 4.925381 0.000000 35 H 2.796664 7.125223 4.720293 3.515153 0.000000 36 H 7.805778 8.861828 8.518095 5.285659 5.201921 37 H 9.093317 8.518693 9.255007 5.684085 6.805456 38 H 11.009707 9.277774 10.904862 7.065651 8.938840 39 H 9.467681 7.466474 9.520764 5.037294 8.088516 40 H 7.143576 6.520086 7.581333 2.783050 5.628324 41 H 3.371842 5.124881 4.128242 3.185750 4.516333 42 H 3.388286 7.773744 4.646229 6.937074 6.028486 43 H 2.134549 7.863592 3.942398 6.556770 4.534119 44 H 2.799700 5.165080 2.694305 3.631147 2.580013 45 H 4.099135 4.604480 3.798623 2.526100 3.094578 46 H 4.288504 7.319827 6.177252 2.624059 3.062932 47 H 4.442069 8.545885 6.759358 3.893965 2.514801 48 H 3.111715 7.776594 5.647141 3.725487 2.483799 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257294 8.866625 10.172128 7.449926 5.536340 42 H 11.070717 12.230995 13.937742 11.671642 9.565961 43 H 9.655848 11.097112 13.091935 11.581319 9.260919 44 H 5.955746 7.009140 8.973044 8.261356 6.070402 45 H 4.829087 5.474638 7.277595 6.600972 4.538276 46 H 5.804368 6.861020 8.438280 6.353437 4.009285 47 H 5.388503 6.968884 8.867547 7.527565 5.133079 48 H 6.710700 8.105461 9.918232 8.070882 5.680714 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484830 5.966554 4.506728 0.000000 45 H 4.552398 7.169207 6.066714 1.778070 0.000000 46 H 3.522730 6.479653 6.126802 4.755435 4.377641 47 H 4.895998 6.910682 6.020155 4.915372 4.848562 48 H 3.518283 5.183626 4.622045 4.442277 4.752127 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924070071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000002 -0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000027 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2794 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2417 614. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000045 -0.000002801 -0.000001188 2 9 -0.000000987 -0.000001332 -0.000000321 3 9 0.000001037 0.000002877 0.000000875 4 8 0.000000440 0.000000899 0.000000371 5 7 -0.000001862 0.000000684 0.000001119 6 7 -0.000002340 0.000001507 0.000000791 7 7 -0.000002663 0.000002391 0.000001728 8 7 0.000000507 -0.000001047 -0.000000566 9 7 0.000001287 0.000001253 0.000000165 10 6 -0.000002549 0.000002080 0.000001767 11 6 -0.000002878 0.000000836 0.000001263 12 6 -0.000001249 -0.000000023 0.000000269 13 6 -0.000000134 0.000000031 -0.000000040 14 6 0.000000543 -0.000001045 -0.000000659 15 6 0.000001878 -0.000000875 -0.000000832 16 6 0.000000463 -0.000001569 -0.000000659 17 6 0.000000156 -0.000002682 -0.000001111 18 6 0.000000512 -0.000001456 -0.000000851 19 6 0.000001078 0.000000799 -0.000000086 20 6 0.000000595 -0.000000939 -0.000000565 21 6 0.000000224 -0.000001399 -0.000000606 22 6 0.000000401 -0.000000890 -0.000000488 23 6 0.000001000 0.000000188 -0.000000143 24 6 0.000001360 0.000000718 -0.000000055 25 6 0.000001209 0.000000096 -0.000000292 26 6 0.000000083 0.000000471 0.000000135 27 6 0.000000390 0.000001448 0.000000523 28 6 0.000000551 0.000001819 0.000000652 29 6 0.000000094 0.000001211 0.000000416 30 6 -0.000000473 0.000000126 0.000000201 31 6 -0.000000408 -0.000000317 0.000000111 32 1 -0.000002759 0.000002961 0.000001987 33 1 -0.000002589 0.000000873 0.000000996 34 1 0.000000464 0.000000496 0.000000048 35 1 0.000000095 -0.000001807 -0.000000807 36 1 0.000000023 -0.000003294 -0.000001357 37 1 -0.000000277 -0.000002242 -0.000000843 38 1 0.000000038 -0.000001267 -0.000000541 39 1 0.000001837 0.000001566 0.000000116 40 1 0.000001538 0.000000564 -0.000000188 41 1 0.000000845 0.000002028 0.000000567 42 1 0.000000115 0.000001503 0.000000569 43 1 -0.000000825 -0.000000453 0.000000023 44 1 -0.000001899 -0.000001014 0.000000211 45 1 -0.000001434 -0.000000537 0.000000152 46 1 0.000002281 -0.000000163 -0.000000761 47 1 0.000002325 -0.000001641 -0.000001272 48 1 0.000001914 -0.000000631 -0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000052 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= 2.82D-11 DEPred=-4.42D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00217 0.00331 0.00440 0.00588 0.00752 Eigenvalues --- 0.00846 0.01025 0.01181 0.01656 0.01684 Eigenvalues --- 0.01797 0.01878 0.01977 0.02059 0.02112 Eigenvalues --- 0.02146 0.02154 0.02165 0.02185 0.02204 Eigenvalues --- 0.02211 0.02216 0.02235 0.02248 0.02260 Eigenvalues --- 0.02270 0.02281 0.02317 0.02448 0.02490 Eigenvalues --- 0.02547 0.03150 0.03627 0.04519 0.04773 Eigenvalues --- 0.05205 0.05370 0.05544 0.05559 0.05639 Eigenvalues --- 0.05704 0.06084 0.06831 0.07208 0.08061 Eigenvalues --- 0.08434 0.08892 0.09057 0.09546 0.12844 Eigenvalues --- 0.14740 0.15492 0.15811 0.15893 0.15951 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16011 Eigenvalues --- 0.16025 0.16083 0.16444 0.17770 0.18237 Eigenvalues --- 0.19294 0.20436 0.21670 0.21991 0.22248 Eigenvalues --- 0.22797 0.22891 0.23111 0.23640 0.23870 Eigenvalues --- 0.24405 0.24532 0.24704 0.24968 0.25027 Eigenvalues --- 0.25133 0.25367 0.25962 0.26573 0.28598 Eigenvalues --- 0.29318 0.30257 0.30805 0.30933 0.32609 Eigenvalues --- 0.33458 0.34157 0.34508 0.34561 0.34647 Eigenvalues --- 0.34724 0.34896 0.35148 0.35327 0.35457 Eigenvalues --- 0.35489 0.35512 0.35556 0.35599 0.35776 Eigenvalues --- 0.35990 0.36033 0.36175 0.37501 0.38400 Eigenvalues --- 0.38685 0.39703 0.40987 0.42526 0.42976 Eigenvalues --- 0.43490 0.43660 0.45627 0.45798 0.45899 Eigenvalues --- 0.46768 0.47198 0.47515 0.47637 0.48039 Eigenvalues --- 0.48183 0.49797 0.50775 0.52149 0.53475 Eigenvalues --- 0.54120 0.54944 0.56051 0.60321 0.62081 Eigenvalues --- 0.66673 0.71071 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-5.22156519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17428957D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.968270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947549 6.664976 2 9 0 -2.011430 10.803167 2.889717 3 9 0 2.350521 9.529326 -0.057321 4 8 0 1.107028 8.410687 4.442316 5 7 0 1.134132 11.170780 5.057472 6 7 0 2.182767 10.901526 5.860774 7 7 0 2.701573 12.555807 4.412609 8 7 0 -0.483076 7.355940 6.490678 9 7 0 3.712694 4.224890 12.039300 10 6 0 3.095456 11.756207 5.439141 11 6 0 1.462043 12.153126 4.199056 12 6 0 -0.086755 10.392970 5.137949 13 6 0 -0.044983 9.172824 4.182741 14 6 0 -1.330246 8.307984 4.366146 15 6 0 -1.303590 7.079402 3.446992 16 6 0 -1.463263 7.860868 5.798777 17 6 0 -2.194694 7.255986 8.035859 18 6 0 -0.876004 7.013147 7.769684 19 6 0 2.938076 4.698195 11.320449 20 6 0 0.107467 6.424414 8.696817 21 6 0 -0.142991 6.371978 10.074299 22 6 0 0.779603 5.803762 10.938391 23 6 0 1.975759 5.285690 10.427639 24 6 0 2.242389 5.340168 9.055298 25 6 0 1.310158 5.907473 8.199261 26 6 0 0.061129 9.664454 2.744145 27 6 0 1.175343 9.353113 1.965872 28 6 0 1.265915 9.842402 0.671861 29 6 0 0.286742 10.640930 0.103436 30 6 0 -0.829750 10.957572 0.870875 31 6 0 -0.920155 10.467494 2.162854 32 1 0 4.075917 11.809013 5.890698 33 1 0 0.774298 12.537278 3.458036 34 1 0 0.973664 7.975161 5.303820 35 1 0 -2.195491 8.928284 4.118790 36 1 0 -2.751207 7.051503 8.938421 37 1 0 -1.057078 6.792537 10.479359 38 1 0 0.584400 5.766301 12.004026 39 1 0 3.171369 4.937397 8.667830 40 1 0 1.505791 5.947158 7.133995 41 1 0 1.965634 8.736285 2.373687 42 1 0 0.400119 11.002531 -0.911409 43 1 0 -1.629007 11.578390 0.483646 44 1 0 -0.935050 11.038165 4.903743 45 1 0 -0.171269 10.052954 6.171626 46 1 0 -0.415670 6.478951 3.655583 47 1 0 -2.191464 6.465233 3.611228 48 1 0 -1.283133 7.386033 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828323 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660493 4.226027 4.800454 0.000000 5 N 5.455285 3.837820 5.507729 2.827944 0.000000 6 N 5.987662 5.140831 6.077410 3.061621 1.348120 7 N 7.641798 5.253888 5.409537 4.441338 2.188839 8 N 2.555508 5.214035 7.458497 2.799412 4.384341 9 N 9.343822 12.639390 13.278584 9.056741 10.180388 10 C 7.260439 5.786893 5.977041 4.017464 2.082112 11 C 6.583998 3.949908 5.078431 3.767103 1.345142 12 C 4.072461 2.987839 5.803190 2.416293 1.449838 13 C 4.022172 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978219 5.882753 2.440625 3.840142 15 C 3.723290 3.831190 5.624488 2.928151 5.027476 16 C 1.734116 4.173756 7.184885 2.957817 4.272179 17 C 1.716956 6.252907 9.556496 5.014804 5.939485 18 C 2.539531 6.282318 8.831966 4.117877 5.355619 19 C 8.188708 11.525863 12.374922 8.027705 9.185502 20 C 3.984514 7.575329 9.555453 4.800539 6.068514 21 C 4.696658 8.645502 10.901200 6.118669 7.058902 22 C 6.071680 9.877503 11.715515 7.007301 7.969679 23 C 6.755360 10.156795 11.317388 6.807672 8.011324 24 C 6.293536 9.271123 10.029983 5.656566 7.155899 25 C 4.977569 7.949341 9.075864 4.519068 6.132228 26 C 5.240831 2.369252 3.620467 2.355764 2.961729 27 C 6.417432 3.621003 2.346359 2.650587 3.586586 28 C 7.575750 4.072216 1.343909 4.036259 4.584271 29 C 7.801873 3.615422 2.349614 4.946992 5.053838 30 C 6.868973 2.344340 3.607707 4.795093 4.629242 31 C 5.549110 1.353472 4.062838 3.679113 3.618497 32 H 8.065815 6.861006 6.599462 4.739276 3.123412 33 H 6.731849 3.330226 4.887738 4.255381 2.134242 34 H 4.165474 4.768259 5.749173 0.974504 3.209115 35 H 2.834439 2.249374 6.202207 3.358453 4.122658 36 H 2.452820 7.156052 10.634407 6.078513 6.864843 37 H 4.417722 8.637048 11.407163 6.614201 7.305291 38 H 6.771089 10.732147 12.757571 8.027788 8.818459 39 H 7.120635 9.729093 9.893830 5.846385 7.485992 40 H 4.918539 7.346126 8.078399 3.670576 5.633499 41 H 6.582487 4.511687 2.585894 2.263282 3.717642 42 H 8.834331 4.505982 2.589182 5.989971 6.016197 43 H 7.291880 2.556638 4.508652 5.761189 5.359194 44 H 4.094705 2.295674 6.138707 3.359560 2.079118 45 H 3.531307 3.836657 6.740430 2.705845 2.048157 46 H 4.207414 4.672455 5.544570 2.582471 5.136189 47 H 3.481088 4.401211 6.593674 3.918615 5.940823 48 H 4.619253 3.528200 4.881574 3.307364 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480478 6.441970 0.000000 9 N 9.224551 11.339884 7.628576 0.000000 10 C 1.319566 1.359512 5.768360 10.033136 0.000000 11 C 2.201648 1.320678 5.661097 11.375051 2.088874 12 C 2.435536 3.602603 3.348208 10.005482 3.474996 13 C 3.281322 4.363597 2.969776 10.016372 4.256145 14 C 4.615369 5.856767 2.477443 10.048890 5.712127 15 C 5.708736 6.853084 3.164450 10.350802 6.722557 16 C 4.747945 6.427267 1.301709 8.885662 6.007073 17 C 6.097797 8.074000 2.308075 7.753214 7.414892 18 C 5.302783 7.402032 1.381215 6.860040 6.610639 19 C 8.298184 10.465002 6.488033 1.157928 9.188585 20 C 5.691620 7.916931 2.466481 5.385885 6.925933 21 C 6.609066 8.853588 3.731779 4.830893 7.807826 22 C 7.330639 9.584880 4.877065 3.508256 8.428318 23 C 7.241321 9.463720 5.082466 2.596092 8.246601 24 C 6.413833 8.592489 4.250738 3.508548 7.414167 25 C 5.583058 7.776574 2.869320 4.832098 6.709191 26 C 3.968006 4.256247 4.434175 11.372014 4.565696 27 C 4.310771 4.309657 5.216601 11.584938 4.639536 28 C 5.374680 4.839099 6.565067 12.913630 5.453149 29 C 6.067104 5.297842 7.223617 13.977395 6.132085 30 C 5.829021 5.250569 6.683870 13.809291 6.075699 31 C 4.846764 4.747564 5.348165 12.568914 5.340410 32 H 2.099629 2.152039 6.401113 9.770167 1.080738 33 H 3.229956 2.150799 6.133854 12.303172 3.150019 34 H 3.214925 4.976167 1.978424 8.181291 4.337813 35 H 5.108556 6.101351 3.321217 10.943631 6.142850 36 H 6.974145 8.972912 3.350902 7.706309 8.280258 37 H 6.979378 9.173232 4.068964 5.637105 8.202765 38 H 8.164855 10.402376 5.836391 3.487609 9.234830 39 H 6.665413 8.738866 4.893292 3.488196 7.544956 40 H 5.159957 7.246384 2.520738 5.647888 6.256566 41 H 4.110376 4.391760 4.985093 10.808746 4.448982 42 H 7.003606 6.004542 8.298708 14.987676 6.939911 43 H 6.625803 5.928407 7.431465 14.701730 6.849022 44 H 3.264255 3.971079 4.035025 10.905889 4.128827 45 H 2.521546 4.196622 2.733660 9.136799 3.756209 46 H 5.583360 6.871569 2.968403 9.613058 6.584719 47 H 6.623824 7.853605 3.464561 10.531411 7.699818 48 H 6.029617 6.830797 4.169449 11.308845 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525558 0.000000 13 C 3.339700 1.550137 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827264 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956858 2.518793 1.506664 2.483360 17 C 7.216285 4.762558 4.810618 3.914174 4.677921 18 C 6.680960 4.355703 4.268602 3.669742 4.344293 19 C 10.414841 8.933273 8.936880 8.922526 9.254901 20 C 7.408297 5.334107 5.287143 4.936554 5.475468 21 C 8.397398 6.367031 6.524170 6.143346 6.765251 22 C 9.284331 7.446915 7.594033 7.342820 7.879595 23 C 9.285517 7.636694 7.628365 7.536950 7.918394 24 C 8.402882 6.804509 6.607809 6.599985 6.859446 25 C 7.418415 5.607377 5.350827 5.237075 5.548797 26 C 3.205123 2.506572 1.523981 2.531170 3.006484 27 C 3.592962 3.568790 2.536968 3.623753 3.675404 28 C 4.221258 4.698806 3.806976 4.768882 4.683789 29 C 4.521301 5.054433 4.348115 5.121326 5.137412 30 C 4.214078 4.367921 3.843129 4.414491 4.679862 31 C 3.558419 3.090518 2.553829 3.112258 3.643515 32 H 3.132476 4.460901 5.181546 6.618765 7.568356 33 H 1.081515 2.856847 3.537791 4.810477 5.840047 34 H 4.349070 2.645335 1.931024 2.509582 3.071820 35 H 4.876844 2.762383 2.165312 1.092980 2.159899 36 H 8.138773 5.719117 5.868573 4.950109 5.679099 37 H 8.632734 6.514239 6.807165 6.304171 7.042531 38 H 10.123209 8.306596 8.554123 8.274251 8.860675 39 H 8.657857 7.269024 6.956995 7.080245 7.202124 40 H 6.865117 5.126954 4.638936 4.612765 4.771644 41 H 3.906453 3.820739 2.739676 3.875069 3.819041 42 H 5.344942 6.099454 5.431051 6.173114 6.106491 43 H 4.867153 5.044432 4.688196 5.085137 5.397056 44 H 2.736015 1.091207 2.188964 2.810530 4.234354 45 H 3.312019 1.091441 2.178587 2.765484 4.189008 46 H 6.001452 4.198230 2.769883 2.164881 1.091995 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788093 4.239790 2.812119 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024267 2.501930 3.721212 1.401048 22 C 5.973087 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539920 4.939365 3.765108 2.454999 2.421154 25 C 4.155711 3.758880 2.487239 3.722135 1.400448 26 C 3.861019 6.236321 5.758793 10.319571 6.777486 27 C 4.886737 7.252574 6.585416 10.596396 7.417766 28 C 6.136787 8.537788 7.935464 11.943677 8.799122 29 C 6.574813 8.974335 8.560616 12.967924 9.573783 30 C 5.854496 8.179352 7.946961 12.750290 9.092483 31 C 4.506595 6.813987 6.585667 11.490531 7.752107 32 H 6.802853 8.040667 7.145098 9.018903 7.253743 33 H 5.688106 7.593643 7.199293 11.311529 8.078154 34 H 2.489308 4.244967 3.229122 7.127219 3.829823 35 H 2.120823 4.259109 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818108 2.734894 2.724664 4.588568 2.160819 38 H 6.861869 5.068420 4.649415 2.673559 3.405615 39 H 6.185302 5.879615 4.636446 2.673580 3.405811 40 H 3.776292 4.027404 2.685774 4.597580 2.150696 41 H 4.924929 7.180516 6.337263 9.863892 6.984232 42 H 7.639950 10.041079 9.638727 13.993007 10.647197 43 H 6.488301 8.720040 8.631037 13.624670 9.850633 44 H 3.342950 5.069687 4.941444 9.816845 6.063081 45 H 2.571673 3.923345 3.505833 8.053064 4.429512 46 H 2.756886 4.791192 4.174098 8.553881 5.068597 47 H 2.695078 4.494737 4.395839 9.426913 5.581215 48 H 3.437677 5.711749 5.399166 10.229299 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038235 9.086629 9.048506 7.955376 6.740421 27 C 8.739094 9.657154 9.422638 8.215978 7.123605 28 C 10.121003 11.043041 10.790862 9.565858 8.493961 29 C 10.854801 11.875915 11.752469 10.585767 9.433735 30 C 10.305451 11.423951 11.461800 10.391248 9.153575 31 C 8.942493 10.082144 10.175661 9.154067 7.887097 32 H 8.053759 8.509285 8.218773 7.431182 6.914264 33 H 9.089954 10.064590 10.129382 9.234880 8.168271 34 H 5.155054 6.041609 5.872902 4.756726 3.573813 35 H 6.798201 8.069745 8.394605 7.545758 6.169693 36 H 2.924852 4.245393 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326804 9.130199 8.762012 7.500276 6.509158 42 H 11.934101 12.945616 12.796051 11.609977 10.478172 43 H 11.013427 12.183983 12.307534 11.286113 10.016421 44 H 7.009658 8.170434 8.489829 7.732962 6.498107 45 H 5.364814 6.456147 6.741674 6.029234 4.846745 46 H 6.425395 7.411063 7.280353 6.125278 4.893881 47 H 6.780576 7.934236 8.075923 7.110747 5.798491 48 H 7.825677 8.926520 8.915927 7.805356 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391323 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533394 5.463427 6.244993 7.015316 7.070300 33 H 3.044892 3.539250 3.907277 3.884223 3.429554 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742978 4.022195 4.969734 5.021723 4.065982 36 H 7.287374 8.326563 9.605332 10.008500 9.167043 37 H 8.326574 9.166227 10.530194 11.147903 10.474834 38 H 10.060557 10.676094 12.062215 12.863695 12.365119 39 H 8.191991 8.270364 9.572113 10.686449 10.632213 40 H 5.930947 6.198325 7.549149 8.540863 8.353782 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746511 3.990520 4.917614 4.969257 4.035048 45 H 3.457249 4.471187 5.688343 6.113789 5.417554 46 H 3.347460 3.694219 4.800326 5.516629 5.290000 47 H 4.007621 4.731008 5.656732 5.990205 5.435523 48 H 2.667862 3.178199 3.938753 4.281079 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376303 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966570 4.925400 0.000000 35 H 2.796665 7.125224 4.720284 3.515150 0.000000 36 H 7.805771 8.861836 8.518071 5.285654 5.201921 37 H 9.093311 8.518713 9.254996 5.684076 6.805456 38 H 11.009703 9.277814 10.904867 7.065646 8.938841 39 H 9.467695 7.466577 9.520823 5.037309 8.088518 40 H 7.143592 6.520175 7.581388 2.783074 5.628327 41 H 3.371841 5.124872 4.128273 3.185748 4.516327 42 H 3.388286 7.773710 4.646236 6.937074 6.028482 43 H 2.134549 7.863558 3.942377 6.556769 4.534119 44 H 2.799708 5.165082 2.694305 3.631149 2.580013 45 H 4.099138 4.604482 3.798623 2.526100 3.094591 46 H 4.288498 7.319812 6.177246 2.624038 3.062932 47 H 4.442083 8.545878 6.759359 3.893942 2.514807 48 H 3.111725 7.776592 5.647148 3.725484 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302289 0.000000 40 H 4.753690 4.298189 4.959725 2.479196 0.000000 41 H 8.257289 8.866615 10.172121 7.449939 5.536355 42 H 11.070711 12.230988 13.937738 11.671654 9.565973 43 H 9.655841 11.097106 13.091933 11.581332 9.260933 44 H 5.955714 7.009118 8.973032 8.261380 6.070428 45 H 4.829072 5.474626 7.277590 6.600998 4.538309 46 H 5.804389 6.861024 8.438276 6.353413 4.009260 47 H 5.388508 6.968872 8.867524 7.527515 5.133029 48 H 6.710704 8.105459 9.918226 8.070867 5.680700 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484842 5.966569 4.506737 0.000000 45 H 4.552397 7.169210 6.066719 1.778069 0.000000 46 H 3.522701 6.479638 6.126797 4.755428 4.377636 47 H 4.895983 6.910689 6.020174 4.915372 4.848563 48 H 3.518280 5.183628 4.622053 4.442283 4.752134 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922484954 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000022 0.000007 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 3.89D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3615 727. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000131 -0.000003143 -0.000001350 2 9 -0.000000957 -0.000001299 -0.000000150 3 9 0.000001022 0.000002933 0.000000944 4 8 0.000000402 0.000000801 0.000000240 5 7 -0.000002031 0.000000732 0.000000482 6 7 -0.000001699 0.000001293 0.000001717 7 7 -0.000003196 0.000001613 0.000001637 8 7 0.000000648 -0.000000628 -0.000000498 9 7 0.000001264 0.000001266 0.000000104 10 6 -0.000002712 0.000002512 0.000001581 11 6 -0.000002217 0.000001896 0.000001081 12 6 -0.000001620 -0.000000684 0.000000243 13 6 -0.000000147 0.000000109 0.000000091 14 6 0.000000502 -0.000001175 -0.000000545 15 6 0.000001911 -0.000000815 -0.000000906 16 6 0.000000360 -0.000001512 -0.000000884 17 6 0.000000160 -0.000002596 -0.000001104 18 6 0.000000404 -0.000001576 -0.000000633 19 6 0.000001309 0.000000665 0.000000209 20 6 0.000000684 -0.000000915 -0.000000529 21 6 0.000000155 -0.000001497 -0.000000764 22 6 0.000000397 -0.000000940 -0.000000471 23 6 0.000000859 0.000000262 -0.000000276 24 6 0.000001414 0.000000760 -0.000000070 25 6 0.000001097 0.000000296 -0.000000235 26 6 -0.000000131 0.000000295 0.000000288 27 6 0.000000708 0.000001475 0.000000293 28 6 0.000000456 0.000001866 0.000000583 29 6 0.000000041 0.000001142 0.000000522 30 6 -0.000000324 0.000000054 0.000000069 31 6 -0.000000653 -0.000000205 -0.000000070 32 1 -0.000002887 0.000002899 0.000002002 33 1 -0.000002568 0.000000727 0.000001112 34 1 0.000000576 0.000000569 0.000000095 35 1 0.000000134 -0.000001702 -0.000000770 36 1 0.000000071 -0.000003325 -0.000001377 37 1 -0.000000288 -0.000002310 -0.000000903 38 1 0.000000069 -0.000001343 -0.000000553 39 1 0.000001836 0.000001610 0.000000173 40 1 0.000001495 0.000000615 -0.000000216 41 1 0.000000901 0.000002023 0.000000631 42 1 0.000000126 0.000001507 0.000000639 43 1 -0.000000779 -0.000000471 0.000000073 44 1 -0.000001862 -0.000000767 0.000000041 45 1 -0.000001467 -0.000000596 0.000000254 46 1 0.000002224 -0.000000220 -0.000000694 47 1 0.000002222 -0.000001626 -0.000001331 48 1 0.000001958 -0.000000580 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000111 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= -2.59D-11 DEPred=-1.97D-11 R= 1.32D+00 Trust test= 1.32D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00217 0.00331 0.00440 0.00588 0.00752 Eigenvalues --- 0.00846 0.01025 0.01181 0.01656 0.01684 Eigenvalues --- 0.01797 0.01878 0.01977 0.02059 0.02112 Eigenvalues --- 0.02146 0.02154 0.02165 0.02185 0.02204 Eigenvalues --- 0.02211 0.02216 0.02235 0.02248 0.02260 Eigenvalues --- 0.02270 0.02281 0.02317 0.02448 0.02490 Eigenvalues --- 0.02547 0.03150 0.03627 0.04520 0.04773 Eigenvalues --- 0.05205 0.05370 0.05544 0.05559 0.05639 Eigenvalues --- 0.05704 0.06084 0.06831 0.07208 0.08061 Eigenvalues --- 0.08434 0.08892 0.09057 0.09546 0.12844 Eigenvalues --- 0.14740 0.15492 0.15811 0.15893 0.15951 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16011 Eigenvalues --- 0.16025 0.16083 0.16444 0.17770 0.18237 Eigenvalues --- 0.19294 0.20436 0.21670 0.21991 0.22248 Eigenvalues --- 0.22797 0.22891 0.23111 0.23640 0.23870 Eigenvalues --- 0.24405 0.24532 0.24704 0.24968 0.25027 Eigenvalues --- 0.25133 0.25367 0.25962 0.26573 0.28598 Eigenvalues --- 0.29318 0.30257 0.30805 0.30933 0.32609 Eigenvalues --- 0.33458 0.34157 0.34508 0.34561 0.34647 Eigenvalues --- 0.34724 0.34896 0.35148 0.35327 0.35457 Eigenvalues --- 0.35489 0.35512 0.35556 0.35599 0.35776 Eigenvalues --- 0.35990 0.36033 0.36175 0.37501 0.38400 Eigenvalues --- 0.38685 0.39703 0.40987 0.42526 0.42976 Eigenvalues --- 0.43490 0.43660 0.45627 0.45798 0.45899 Eigenvalues --- 0.46768 0.47198 0.47515 0.47637 0.48039 Eigenvalues --- 0.48183 0.49797 0.50775 0.52149 0.53475 Eigenvalues --- 0.54120 0.54944 0.56051 0.60321 0.62081 Eigenvalues --- 0.66673 0.71071 1.30231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-2.20762182D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17428959D-03 Quartic linear search produced a step of -0.22542. Iteration 1 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 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0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 -0.00000 0.00000 -0.00000 1.90235 A17 1.85970 0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 -0.00000 0.00000 0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 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0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.684337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947547 6.664978 2 9 0 -2.011428 10.803170 2.889719 3 9 0 2.350519 9.529319 -0.057320 4 8 0 1.107025 8.410687 4.442320 5 7 0 1.134136 11.170781 5.057468 6 7 0 2.182767 10.901531 5.860777 7 7 0 2.701584 12.555796 4.412598 8 7 0 -0.483078 7.355946 6.490682 9 7 0 3.712699 4.224892 12.039297 10 6 0 3.095460 11.756206 5.439140 11 6 0 1.462054 12.153118 4.199044 12 6 0 -0.086754 10.392974 5.137947 13 6 0 -0.044984 9.172826 4.182743 14 6 0 -1.330248 8.307989 4.366149 15 6 0 -1.303594 7.079406 3.446995 16 6 0 -1.463265 7.860872 5.798780 17 6 0 -2.194698 7.255984 8.035860 18 6 0 -0.876006 7.013149 7.769687 19 6 0 2.938079 4.698197 11.320447 20 6 0 0.107465 6.424415 8.696818 21 6 0 -0.143002 6.371957 10.074298 22 6 0 0.779594 5.803741 10.938389 23 6 0 1.975760 5.285692 10.427638 24 6 0 2.242398 5.340191 9.055300 25 6 0 1.310166 5.907496 8.199264 26 6 0 0.061128 9.664453 2.744146 27 6 0 1.175341 9.353109 1.965872 28 6 0 1.265913 9.842396 0.671861 29 6 0 0.286742 10.640926 0.103437 30 6 0 -0.829749 10.957571 0.870876 31 6 0 -0.920155 10.467494 2.162855 32 1 0 4.075919 11.809012 5.890701 33 1 0 0.774313 12.537264 3.458018 34 1 0 0.973660 7.975161 5.303823 35 1 0 -2.195493 8.928289 4.118792 36 1 0 -2.751212 7.051499 8.938421 37 1 0 -1.057097 6.792498 10.479357 38 1 0 0.584384 5.766262 12.004022 39 1 0 3.171386 4.937438 8.667833 40 1 0 1.505805 5.947197 7.134000 41 1 0 1.965632 8.736280 2.373688 42 1 0 0.400120 11.002527 -0.911409 43 1 0 -1.629004 11.578391 0.483646 44 1 0 -0.935047 11.038172 4.903740 45 1 0 -0.171267 10.052961 6.171626 46 1 0 -0.415665 6.478965 3.655571 47 1 0 -2.191459 6.465228 3.611246 48 1 0 -1.283159 7.386039 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828327 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660493 4.226025 4.800455 0.000000 5 N 5.455294 3.837817 5.507725 2.827942 0.000000 6 N 5.987668 5.140830 6.077415 3.061624 1.348120 7 N 7.641807 5.253887 5.409526 4.441332 2.188839 8 N 2.555507 5.214033 7.458496 2.799410 4.384342 9 N 9.343824 12.639388 13.278578 9.056737 10.180388 10 C 7.260445 5.786893 5.977042 4.017464 2.082111 11 C 6.584009 3.949907 5.078418 3.767097 1.345142 12 C 4.072468 2.987835 5.803188 2.416292 1.449839 13 C 4.022175 2.863011 4.882996 1.405475 2.479374 14 C 2.842633 2.978218 5.882753 2.440625 3.840142 15 C 3.723286 3.831188 5.624486 2.928151 5.027474 16 C 1.734116 4.173755 7.184885 2.957815 4.272181 17 C 1.716956 6.252910 9.556496 5.014803 5.939494 18 C 2.539532 6.282319 8.831966 4.117876 5.355624 19 C 8.188709 11.525862 12.374917 8.027701 9.185503 20 C 3.984514 7.575328 9.555452 4.800537 6.068518 21 C 4.696659 8.645509 10.901204 6.118674 7.058922 22 C 6.071681 9.877509 11.715518 7.007303 7.969696 23 C 6.755361 10.156794 11.317384 6.807668 8.011326 24 C 6.293537 9.271114 10.029972 5.656554 7.155885 25 C 4.977569 7.949332 9.075853 4.519056 6.132213 26 C 5.240832 2.369252 3.620467 2.355764 2.961728 27 C 6.417433 3.621003 2.346359 2.650588 3.586585 28 C 7.575751 4.072216 1.343909 4.036259 4.584268 29 C 7.801874 3.615422 2.349614 4.946992 5.053834 30 C 6.868975 2.344341 3.607707 4.795093 4.629239 31 C 5.549112 1.353472 4.062838 3.679113 3.618496 32 H 8.065820 6.861005 6.599466 4.739277 3.123412 33 H 6.731861 3.330224 4.887715 4.255371 2.134242 34 H 4.165473 4.768257 5.749174 0.974504 3.209116 35 H 2.834440 2.249374 6.202207 3.358453 4.122659 36 H 2.452819 7.156054 10.634407 6.078513 6.864854 37 H 4.417723 8.637062 11.407173 6.614211 7.305324 38 H 6.771090 10.732157 12.757578 8.027794 8.818484 39 H 7.120636 9.729078 9.893811 5.846367 7.485966 40 H 4.918539 7.346110 8.078380 3.670553 5.633467 41 H 6.582488 4.511688 2.585894 2.263284 3.717641 42 H 8.834332 4.505982 2.589182 5.989971 6.016193 43 H 7.291882 2.556639 4.508652 5.761189 5.359191 44 H 4.094716 2.295670 6.138704 3.359560 2.079119 45 H 3.531317 3.836654 6.740428 2.705845 2.048157 46 H 4.207424 4.672444 5.544546 2.582462 5.136179 47 H 3.481077 4.401222 6.593679 3.918609 5.940822 48 H 4.619242 3.528193 4.881588 3.307381 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480478 6.441968 0.000000 9 N 9.224549 11.339879 7.628576 0.000000 10 C 1.319566 1.359512 5.768359 10.033132 0.000000 11 C 2.201648 1.320678 5.661096 11.375049 2.088874 12 C 2.435536 3.602604 3.348210 10.005484 3.474997 13 C 3.281325 4.363594 2.969775 10.016370 4.256146 14 C 4.615371 5.856765 2.477443 10.048890 5.712128 15 C 5.708739 6.853079 3.164451 10.350802 6.722557 16 C 4.747947 6.427268 1.301709 8.885663 6.007074 17 C 6.097803 8.074008 2.308075 7.753216 7.414899 18 C 5.302787 7.402036 1.381215 6.860041 6.610642 19 C 8.298184 10.464998 6.488033 1.157928 9.188582 20 C 5.691623 7.916933 2.466481 5.385887 6.925935 21 C 6.609085 8.853608 3.731780 4.830894 7.807846 22 C 7.330655 9.584897 4.877067 3.508256 8.428334 23 C 7.241321 9.463718 5.082466 2.596092 8.246599 24 C 6.413816 8.592467 4.250735 3.508549 7.414147 25 C 5.583040 7.776553 2.869317 4.832098 6.709170 26 C 3.968010 4.256243 4.434174 11.372011 4.565698 27 C 4.310777 4.309650 5.216600 11.584933 4.639539 28 C 5.374684 4.839090 6.565065 12.913625 5.453151 29 C 6.067107 5.297835 7.223615 13.977390 6.132086 30 C 5.829023 5.250565 6.683869 13.809288 6.075700 31 C 4.846766 4.747562 5.348164 12.568911 5.340411 32 H 2.099629 2.152039 6.401112 9.770161 1.080738 33 H 3.229956 2.150800 6.133852 12.303170 3.150019 34 H 3.214930 4.976165 1.978421 8.181287 4.337816 35 H 5.108557 6.101352 3.321218 10.943631 6.142851 36 H 6.974152 8.972923 3.350902 7.706314 8.280266 37 H 6.979410 9.173269 4.068968 5.637106 8.202799 38 H 8.164880 10.402404 5.836393 3.487609 9.234857 39 H 6.665383 8.738828 4.893288 3.488196 7.544920 40 H 5.159923 7.246344 2.520732 5.647889 6.256528 41 H 4.110383 4.391752 4.985093 10.808740 4.448985 42 H 7.003608 6.004534 8.298707 14.987671 6.939911 43 H 6.625804 5.928404 7.431465 14.701727 6.849022 44 H 3.264254 3.971081 4.035028 10.905893 4.128827 45 H 2.521542 4.196622 2.733663 9.136802 3.756206 46 H 5.583356 6.871550 2.968417 9.613069 6.584709 47 H 6.623823 7.853601 3.464549 10.531393 7.699816 48 H 6.029632 6.830802 4.169455 11.308855 6.893054 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551045 1.534591 0.000000 16 C 5.435073 2.956860 2.518793 1.506664 2.483359 17 C 7.216295 4.762566 4.810620 3.914174 4.677919 18 C 6.680966 4.355708 4.268603 3.669743 4.344293 19 C 10.414840 8.933276 8.936878 8.922526 9.254901 20 C 7.408301 5.334112 5.287143 4.936554 5.475467 21 C 8.397419 6.367048 6.524178 6.143348 6.765249 22 C 9.284348 7.446929 7.594039 7.342822 7.879593 23 C 9.285517 7.636696 7.628364 7.536950 7.918393 24 C 8.402865 6.804500 6.607800 6.599982 6.859447 25 C 7.418398 5.607367 5.350818 5.237071 5.548799 26 C 3.205118 2.506571 1.523981 2.531169 3.006481 27 C 3.592953 3.568790 2.536969 3.623753 3.675401 28 C 4.221247 4.698805 3.806976 4.768881 4.683786 29 C 4.521292 5.054431 4.348114 5.121325 5.137409 30 C 4.214072 4.367918 3.843128 4.414490 4.679859 31 C 3.558415 3.090515 2.553828 3.112257 3.643512 32 H 3.132475 4.460902 5.181548 6.618766 7.568357 33 H 1.081515 2.856847 3.537784 4.810473 5.840037 34 H 4.349068 2.645337 1.931025 2.509581 3.071819 35 H 4.876845 2.762383 2.165312 1.092980 2.159898 36 H 8.138785 5.719126 5.868575 4.950108 5.679096 37 H 8.632769 6.514266 6.807179 6.304176 7.042527 38 H 10.123236 8.306616 8.554133 8.274254 8.860672 39 H 8.657825 7.269006 6.956981 7.080240 7.202126 40 H 6.865082 5.126930 4.638917 4.612758 4.771649 41 H 3.906444 3.820740 2.739677 3.875070 3.819039 42 H 5.344932 6.099451 5.431050 6.173113 6.106488 43 H 4.867148 5.044429 4.688195 5.085137 5.397054 44 H 2.736018 1.091208 2.188964 2.810532 4.234354 45 H 3.312020 1.091441 2.178587 2.765486 4.189010 46 H 6.001434 4.198224 2.769873 2.164881 1.091994 47 H 6.785703 4.710392 3.502149 2.169638 1.092015 48 H 5.788095 4.239794 2.812127 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227959 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539918 4.939367 3.765108 2.454999 2.421154 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861019 6.236322 5.758793 10.319569 6.777485 27 C 4.886736 7.252575 6.585416 10.596392 7.417765 28 C 6.136786 8.537788 7.935464 11.943672 8.799121 29 C 6.574812 8.974336 8.560616 12.967920 9.573782 30 C 5.854496 8.179354 7.946962 12.750288 9.092483 31 C 4.506594 6.813989 6.585667 11.490529 7.752107 32 H 6.802853 8.040672 7.145101 9.018898 7.253744 33 H 5.688107 7.593654 7.199298 11.311527 8.078158 34 H 2.489306 4.244965 3.229120 7.127216 3.829820 35 H 2.120824 4.259110 4.328722 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601523 2.936604 37 H 4.818112 2.734892 2.724664 4.588569 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776287 4.027406 2.685773 4.597581 2.150696 41 H 4.924929 7.180516 6.337263 9.863888 6.984231 42 H 7.639949 10.041079 9.638727 13.993002 10.647196 43 H 6.488301 8.720042 8.631038 13.624668 9.850633 44 H 3.342954 5.069698 4.941452 9.816849 6.063087 45 H 2.571678 3.923356 3.505840 8.053068 4.429519 46 H 2.756896 4.791205 4.174113 8.553892 5.068611 47 H 2.695069 4.494721 4.395823 9.426895 5.581198 48 H 3.437676 5.711743 5.399167 10.229308 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417265 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086634 9.048504 7.955366 6.740410 27 C 8.739099 9.657157 9.422634 8.215966 7.123594 28 C 10.121008 11.043045 10.790858 9.565846 8.493950 29 C 10.854807 11.875919 11.752466 10.585756 9.433725 30 C 10.305457 11.423956 11.461798 10.391239 9.153566 31 C 8.942500 10.082150 10.175659 9.154058 7.887087 32 H 8.053778 8.509301 8.218770 7.431160 6.914242 33 H 9.089974 10.064607 10.129382 9.234863 8.168254 34 H 5.155058 6.041611 5.872898 4.756716 3.573801 35 H 6.798205 8.069749 8.394605 7.545756 6.169690 36 H 2.924851 4.245393 5.261188 5.279998 4.283677 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326809 9.130202 8.762008 7.500264 6.509147 42 H 11.934107 12.945620 12.796048 11.609966 10.478162 43 H 11.013435 12.183988 12.307533 11.286104 10.016412 44 H 7.009676 8.170450 8.489834 7.732955 6.498099 45 H 5.364834 6.456163 6.741678 6.029225 4.846735 46 H 6.425406 7.411074 7.280365 6.125290 4.893895 47 H 6.780554 7.934214 8.075904 7.110733 5.798478 48 H 7.825678 8.926524 8.915935 7.805366 6.523538 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533398 5.463432 6.244998 7.015319 7.070302 33 H 3.044880 3.539232 3.907256 3.884203 3.429541 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022196 4.969735 5.021723 4.065981 36 H 7.287375 8.326564 9.605333 10.008501 9.167045 37 H 8.326587 9.166239 10.530206 11.147916 10.474848 38 H 10.060566 10.676101 12.062222 12.863703 12.365128 39 H 8.191974 8.270346 9.572095 10.686432 10.632197 40 H 5.930928 6.198305 7.549130 8.540845 8.353765 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746510 3.990519 4.917611 4.969253 4.035044 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347440 3.694196 4.800302 5.516607 5.289981 47 H 4.007624 4.731010 5.656737 5.990213 5.435533 48 H 2.667869 3.178212 3.938763 4.281083 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376305 0.000000 33 H 2.971972 4.165201 0.000000 34 H 4.434404 4.966573 4.925395 0.000000 35 H 2.796664 7.125225 4.720283 3.515150 0.000000 36 H 7.805773 8.861842 8.518085 5.285653 5.201921 37 H 9.093325 8.518746 9.255032 5.684085 6.805463 38 H 11.009713 9.277841 10.904894 7.065652 8.938846 39 H 9.467680 7.466537 9.520792 5.037293 8.088513 40 H 7.143574 6.520135 7.581353 2.783050 5.628321 41 H 3.371842 5.124878 4.128255 3.185750 4.516328 42 H 3.388286 7.773713 4.646217 6.937074 6.028482 43 H 2.134549 7.863560 3.942367 6.556769 4.534119 44 H 2.799704 5.165081 2.694309 3.631151 2.580014 45 H 4.099136 4.604479 3.798625 2.526102 3.094593 46 H 4.288481 7.319804 6.177221 2.624035 3.062931 47 H 4.442092 8.545875 6.759357 3.893931 2.514814 48 H 3.111722 7.776607 5.647141 3.725497 2.483785 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294413 4.960135 4.302288 0.000000 40 H 4.753695 4.298188 4.959724 2.479196 0.000000 41 H 8.257289 8.866626 10.172128 7.449920 5.536335 42 H 11.070712 12.231001 13.937746 11.671636 9.565956 43 H 9.655844 11.097121 13.091943 11.581317 9.260917 44 H 5.955726 7.009148 8.973054 8.261364 6.070407 45 H 4.829084 5.474657 7.277612 6.600982 4.538286 46 H 5.804402 6.861035 8.438286 6.353425 4.009276 47 H 5.388491 6.968848 8.867500 7.527504 5.133023 48 H 6.710697 8.105458 9.918228 8.070880 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484842 5.966565 4.506733 0.000000 45 H 4.552397 7.169208 6.066716 1.778070 0.000000 46 H 3.522679 6.479615 6.126780 4.755423 4.377638 47 H 4.895981 6.910699 6.020188 4.915376 4.848562 48 H 3.518298 5.183632 4.622047 4.442282 4.752139 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924611775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000013 -0.000003 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000029 -0.000002992 -0.000001253 2 9 -0.000001032 -0.000001307 -0.000000327 3 9 0.000000988 0.000002906 0.000000902 4 8 0.000000433 0.000000821 0.000000191 5 7 -0.000002131 0.000000579 0.000000828 6 7 -0.000002153 0.000001552 0.000001122 7 7 -0.000002987 0.000002401 0.000001796 8 7 0.000000700 -0.000000844 -0.000000625 9 7 0.000001276 0.000001208 0.000000171 10 6 -0.000002469 0.000002056 0.000001593 11 6 -0.000002611 0.000001029 0.000001273 12 6 -0.000001175 -0.000000200 0.000000328 13 6 -0.000000136 0.000000002 0.000000125 14 6 0.000000615 -0.000001090 -0.000000520 15 6 0.000001602 -0.000000919 -0.000001023 16 6 0.000000412 -0.000001574 -0.000000666 17 6 0.000000069 -0.000002565 -0.000001037 18 6 0.000000417 -0.000001472 -0.000000912 19 6 0.000000979 0.000000920 -0.000000180 20 6 0.000000555 -0.000000868 -0.000000447 21 6 0.000000174 -0.000001432 -0.000000513 22 6 0.000000387 -0.000000851 -0.000000492 23 6 0.000001070 0.000000112 -0.000000052 24 6 0.000001251 0.000000730 -0.000000169 25 6 0.000001523 0.000000026 -0.000000337 26 6 0.000000086 0.000000303 -0.000000081 27 6 0.000000402 0.000001505 0.000000659 28 6 0.000000638 0.000001828 0.000000555 29 6 0.000000042 0.000001201 0.000000422 30 6 -0.000000480 0.000000079 0.000000255 31 6 -0.000000384 -0.000000296 -0.000000034 32 1 -0.000002759 0.000002951 0.000002029 33 1 -0.000002551 0.000000885 0.000001069 34 1 0.000000523 0.000000683 0.000000039 35 1 0.000000172 -0.000001741 -0.000000619 36 1 0.000000057 -0.000003310 -0.000001319 37 1 -0.000000260 -0.000002214 -0.000000843 38 1 0.000000040 -0.000001236 -0.000000520 39 1 0.000001842 0.000001512 0.000000105 40 1 0.000001513 0.000000531 -0.000000194 41 1 0.000000830 0.000002055 0.000000630 42 1 0.000000144 0.000001499 0.000000563 43 1 -0.000000859 -0.000000450 0.000000040 44 1 -0.000001775 -0.000000925 0.000000174 45 1 -0.000001603 -0.000000609 0.000000147 46 1 0.000002252 -0.000000249 -0.000000613 47 1 0.000002292 -0.000001577 -0.000001431 48 1 0.000002053 -0.000000653 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000513 RMS 0.000000104 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 171 179 DE= -2.68D-11 DEPred=-1.68D-11 R= 1.59D+00 Trust test= 1.59D+00 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.69047046D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 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0.00000 2.12323 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23712 -0.00000 0.00000 -0.00001 -0.00001 1.23712 D6 -0.88268 0.00000 0.00000 -0.00000 -0.00000 -0.88268 D7 -2.98087 -0.00000 0.00000 -0.00000 -0.00000 -2.98087 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 -0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 0.00000 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3.13040 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.185576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947550 6.664978 2 9 0 -2.011434 10.803157 2.889710 3 9 0 2.350531 9.529336 -0.057314 4 8 0 1.107027 8.410687 4.442317 5 7 0 1.134128 11.170780 5.057473 6 7 0 2.182759 10.901529 5.860782 7 7 0 2.701571 12.555806 4.412616 8 7 0 -0.483076 7.355944 6.490679 9 7 0 3.712695 4.224878 12.039290 10 6 0 3.095450 11.756209 5.439152 11 6 0 1.462043 12.153126 4.199057 12 6 0 -0.086759 10.392970 5.137946 13 6 0 -0.044985 9.172823 4.182740 14 6 0 -1.330248 8.307983 4.366146 15 6 0 -1.303592 7.079400 3.446992 16 6 0 -1.463264 7.860869 5.798777 17 6 0 -2.194692 7.255993 8.035862 18 6 0 -0.876002 7.013153 7.769686 19 6 0 2.938077 4.698187 11.320442 20 6 0 0.107470 6.424419 8.696817 21 6 0 -0.142983 6.371990 10.074300 22 6 0 0.779611 5.803770 10.938391 23 6 0 1.975760 5.285688 10.427635 24 6 0 2.242385 5.340159 9.055292 25 6 0 1.310155 5.907469 8.199257 26 6 0 0.061129 9.664452 2.744143 27 6 0 1.175347 9.353116 1.965875 28 6 0 1.265921 9.842405 0.671864 29 6 0 0.286746 10.640927 0.103436 30 6 0 -0.829750 10.957564 0.870870 31 6 0 -0.920157 10.467487 2.162849 32 1 0 4.075908 11.809016 5.890714 33 1 0 0.774302 12.537276 3.458034 34 1 0 0.973663 7.975163 5.303821 35 1 0 -2.195492 8.928283 4.118789 36 1 0 -2.751203 7.051510 8.938426 37 1 0 -1.057065 6.792557 10.479363 38 1 0 0.584413 5.766314 12.004026 39 1 0 3.171360 4.937380 8.667822 40 1 0 1.505783 5.947148 7.133990 41 1 0 1.965640 8.736294 2.373694 42 1 0 0.400125 11.002528 -0.911410 43 1 0 -1.629008 11.578379 0.483639 44 1 0 -0.935053 11.038166 4.903737 45 1 0 -0.171277 10.052955 6.171624 46 1 0 -0.415677 6.478945 3.655590 47 1 0 -2.191471 6.465237 3.611222 48 1 0 -1.283126 7.386032 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828324 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660493 4.226027 4.800453 0.000000 5 N 5.455283 3.837826 5.507724 2.827943 0.000000 6 N 5.987655 5.140838 6.077410 3.061623 1.348120 7 N 7.641795 5.253898 5.409531 4.441336 2.188839 8 N 2.555507 5.214033 7.458496 2.799410 4.384336 9 N 9.343822 12.639393 13.278576 9.056739 10.180390 10 C 7.260433 5.786902 5.977039 4.017465 2.082112 11 C 6.583998 3.949918 5.078423 3.767102 1.345142 12 C 4.072459 2.987842 5.803186 2.416292 1.449838 13 C 4.022172 2.863013 4.882997 1.405475 2.479374 14 C 2.842634 2.978216 5.882757 2.440626 3.840142 15 C 3.723291 3.831184 5.624497 2.928153 5.027476 16 C 1.734116 4.173754 7.184888 2.957817 4.272177 17 C 1.716956 6.252907 9.556497 5.014802 5.939479 18 C 2.539531 6.282317 8.831965 4.117874 5.355612 19 C 8.188707 11.525865 12.374915 8.027702 9.185503 20 C 3.984514 7.575328 9.555450 4.800536 6.068508 21 C 4.696659 8.645501 10.901194 6.118664 7.058892 22 C 6.071681 9.877504 11.715508 7.007296 7.969672 23 C 6.755359 10.156796 11.317382 6.807668 8.011323 24 C 6.293535 9.271124 10.029979 5.656565 7.155902 25 C 4.977567 7.949341 9.075861 4.519067 6.132230 26 C 5.240832 2.369252 3.620467 2.355763 2.961731 27 C 6.417435 3.621003 2.346359 2.650586 3.586584 28 C 7.575754 4.072216 1.343909 4.036258 4.584269 29 C 7.801875 3.615422 2.349614 4.946991 5.053839 30 C 6.868975 2.344340 3.607707 4.795093 4.629246 31 C 5.549111 1.353472 4.062838 3.679113 3.618502 32 H 8.065808 6.861014 6.599462 4.739278 3.123412 33 H 6.731852 3.330238 4.887727 4.255379 2.134242 34 H 4.165474 4.768259 5.749173 0.974504 3.209112 35 H 2.834441 2.249370 6.202211 3.358453 4.122656 36 H 2.452821 7.156053 10.634409 6.078511 6.864837 37 H 4.417725 8.637046 11.407156 6.614194 7.305275 38 H 6.771091 10.732147 12.757563 8.027782 8.818449 39 H 7.120633 9.729095 9.893826 5.846386 7.486001 40 H 4.918536 7.346126 8.078398 3.670578 5.633506 41 H 6.582490 4.511687 2.585895 2.263280 3.717635 42 H 8.834334 4.505982 2.589182 5.989970 6.016198 43 H 7.291881 2.556637 4.508652 5.761188 5.359200 44 H 4.094707 2.295677 6.138701 3.359559 2.079118 45 H 3.531301 3.836658 6.740427 2.705847 2.048158 46 H 4.207410 4.672454 5.544587 2.582478 5.136194 47 H 3.481093 4.401198 6.593682 3.918620 5.940824 48 H 4.619258 3.528194 4.881578 3.307360 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480471 6.441964 0.000000 9 N 9.224551 11.339882 7.628575 0.000000 10 C 1.319566 1.359512 5.768353 10.033134 0.000000 11 C 2.201648 1.320678 5.661093 11.375052 2.088874 12 C 2.435536 3.602603 3.348205 10.005487 3.474997 13 C 3.281325 4.363598 2.969773 10.016371 4.256147 14 C 4.615369 5.856767 2.477442 10.048889 5.712128 15 C 5.708739 6.853086 3.164451 10.350798 6.722560 16 C 4.747942 6.427265 1.301709 8.885662 6.007070 17 C 6.097786 8.073991 2.308075 7.753213 7.414881 18 C 5.302773 7.402024 1.381215 6.860040 6.610628 19 C 8.298183 10.464998 6.488033 1.157928 9.188581 20 C 5.691611 7.916922 2.466481 5.385885 6.925922 21 C 6.609050 8.853573 3.731778 4.830893 7.807808 22 C 7.330626 9.584867 4.877065 3.508256 8.428302 23 C 7.241316 9.463714 5.082466 2.596092 8.246594 24 C 6.413836 8.592489 4.250737 3.508548 7.414169 25 C 5.583059 7.776573 2.869320 4.832097 6.709190 26 C 3.968012 4.256251 4.434174 11.372012 4.565701 27 C 4.310773 4.309655 5.216600 11.584933 4.639537 28 C 5.374682 4.839098 6.565066 12.913625 5.453151 29 C 6.067110 5.297846 7.223615 13.977391 6.132091 30 C 5.829028 5.250578 6.683868 13.809290 6.075708 31 C 4.846771 4.747573 5.348163 12.568913 5.340418 32 H 2.099629 2.152039 6.401105 9.770163 1.080738 33 H 3.229956 2.150799 6.133851 12.303173 3.150019 34 H 3.214924 4.976164 1.978422 8.181288 4.337811 35 H 5.108555 6.101352 3.321217 10.943630 6.142850 36 H 6.974133 8.972903 3.350902 7.706308 8.280246 37 H 6.979355 9.173211 4.068964 5.637106 8.202741 38 H 8.164839 10.402359 5.836391 3.487609 9.234811 39 H 6.665424 8.738873 4.893292 3.488195 7.544966 40 H 5.159966 7.246390 2.520738 5.647888 6.256574 41 H 4.110374 4.391751 4.985092 10.808739 4.448977 42 H 7.003611 6.004546 8.298707 14.987672 6.939917 43 H 6.625811 5.928418 7.431463 14.701730 6.849032 44 H 3.264255 3.971079 4.035024 10.905896 4.128827 45 H 2.521545 4.196622 2.733657 9.136806 3.756208 46 H 5.583368 6.871577 2.968400 9.613049 6.584727 47 H 6.623828 7.853606 3.464570 10.531416 7.699822 48 H 6.029616 6.830795 4.169448 11.308837 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827266 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956857 2.518793 1.506664 2.483360 17 C 7.216280 4.762555 4.810616 3.914175 4.677924 18 C 6.680955 4.355699 4.268599 3.669742 4.344295 19 C 10.414840 8.933277 8.936879 8.922525 9.254898 20 C 7.408291 5.334105 5.287140 4.936553 5.475468 21 C 8.397387 6.367027 6.524166 6.143345 6.765253 22 C 9.284322 7.446913 7.594030 7.342819 7.879595 23 C 9.285515 7.636696 7.628364 7.536949 7.918392 24 C 8.402884 6.804514 6.607809 6.599983 6.859442 25 C 7.418416 5.607380 5.350827 5.237073 5.548794 26 C 3.205126 2.506572 1.523982 2.531171 3.006485 27 C 3.592958 3.568788 2.536968 3.623756 3.675410 28 C 4.221255 4.698804 3.806976 4.768885 4.683794 29 C 4.521303 5.054432 4.348115 5.121327 5.137414 30 C 4.214085 4.367922 3.843129 4.414491 4.679860 31 C 3.558427 3.090519 2.553829 3.112257 3.643512 32 H 3.132476 4.460902 5.181549 6.618766 7.568360 33 H 1.081515 2.856847 3.537792 4.810479 5.840049 34 H 4.349067 2.645335 1.931024 2.509584 3.071823 35 H 4.876845 2.762381 2.165311 1.092980 2.159899 36 H 8.138768 5.719114 5.868572 4.950110 5.679102 37 H 8.632719 6.514230 6.807160 6.304170 7.042534 38 H 10.123198 8.306592 8.554119 8.274251 8.860677 39 H 8.657864 7.269032 6.956997 7.080244 7.202118 40 H 6.865123 5.126960 4.638937 4.612762 4.771639 41 H 3.906444 3.820734 2.739675 3.875073 3.819051 42 H 5.344943 6.099453 5.431051 6.173116 6.106493 43 H 4.867162 5.044433 4.688196 5.085136 5.397052 44 H 2.736015 1.091208 2.188963 2.810530 4.234353 45 H 3.312019 1.091441 2.178587 2.765482 4.189007 46 H 6.001459 4.198233 2.769888 2.164881 1.091995 47 H 6.785705 4.710392 3.502151 2.169639 1.092015 48 H 5.788091 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474245 4.227957 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400449 26 C 3.861020 6.236320 5.758791 10.319569 6.777483 27 C 4.886739 7.252575 6.585414 10.596391 7.417763 28 C 6.136789 8.537789 7.935463 11.943672 8.799119 29 C 6.574814 8.974336 8.560614 12.967920 9.573781 30 C 5.854496 8.179352 7.946960 12.750289 9.092481 31 C 4.506595 6.813987 6.585665 11.490531 7.752106 32 H 6.802849 8.040654 7.145086 9.018897 7.253730 33 H 5.688107 7.593641 7.199290 11.311529 8.078151 34 H 2.489309 4.244965 3.229119 7.127216 3.829819 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818108 2.734897 2.724664 4.588568 2.160819 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776290 4.027402 2.685773 4.597580 2.150696 41 H 4.924932 7.180516 6.337261 9.863885 6.984228 42 H 7.639951 10.041080 9.638726 13.993002 10.647194 43 H 6.488301 8.720040 8.631036 13.624669 9.850632 44 H 3.342951 5.069687 4.941444 9.816851 6.063082 45 H 2.571670 3.923339 3.505828 8.053070 4.429511 46 H 2.756883 4.791188 4.174094 8.553872 5.068592 47 H 2.695083 4.494747 4.395849 9.426919 5.581225 48 H 3.437678 5.711752 5.399166 10.229292 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038231 9.086626 9.048504 7.955375 6.740419 27 C 8.739089 9.657148 9.422633 8.215975 7.123603 28 C 10.120998 11.043036 10.790857 9.565854 8.493958 29 C 10.854797 11.875911 11.752465 10.585764 9.433733 30 C 10.305448 11.423949 11.461798 10.391247 9.153574 31 C 8.942491 10.082142 10.175660 9.154067 7.887096 32 H 8.053738 8.509265 8.218764 7.431183 6.914263 33 H 9.089947 10.064585 10.129381 9.234883 8.168273 34 H 5.155049 6.041604 5.872899 4.756725 3.573812 35 H 6.798201 8.069745 8.394604 7.545757 6.169692 36 H 2.924853 4.245393 5.261184 5.279991 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130191 8.762006 7.500272 6.509155 42 H 11.934097 12.945612 12.796047 11.609974 10.478170 43 H 11.013425 12.183981 12.307533 11.286112 10.016420 44 H 7.009657 8.170435 8.489834 7.732968 6.498112 45 H 5.364810 6.456146 6.741679 6.029241 4.846751 46 H 6.425390 7.411057 7.280345 6.125269 4.893873 47 H 6.780588 7.934247 8.075929 7.110751 5.798496 48 H 7.825676 8.926517 8.915922 7.805348 6.523521 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533400 5.463430 6.244997 7.015324 7.070310 33 H 3.044893 3.539244 3.907271 3.884222 3.429561 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287374 8.326564 9.605334 10.008502 9.167044 37 H 8.326569 9.166221 10.530188 11.147898 10.474831 38 H 10.060553 10.676087 12.062209 12.863690 12.365116 39 H 8.191991 8.270362 9.572111 10.686447 10.632213 40 H 5.930947 6.198325 7.549148 8.540862 8.353781 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990516 4.917609 4.969254 4.035046 45 H 3.457249 4.471185 5.688342 6.113788 5.417554 46 H 3.347466 3.694233 4.800339 5.516638 5.290004 47 H 4.007619 4.731013 5.656735 5.990202 5.435515 48 H 2.667858 3.178200 3.938754 4.281078 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376311 0.000000 33 H 2.971990 4.165201 0.000000 34 H 4.434404 4.966568 4.925398 0.000000 35 H 2.796664 7.125223 4.720286 3.515151 0.000000 36 H 7.805772 8.861821 8.518070 5.285652 5.201922 37 H 9.093308 8.518684 9.254985 5.684069 6.805457 38 H 11.009701 9.277789 10.904860 7.065641 8.938842 39 H 9.467696 7.466587 9.520830 5.037311 8.088517 40 H 7.143591 6.520183 7.581392 2.783077 5.628325 41 H 3.371841 5.124869 4.128262 3.185747 4.516331 42 H 3.388286 7.773718 4.646235 6.937073 6.028484 43 H 2.134549 7.863569 3.942386 6.556769 4.534118 44 H 2.799708 5.165081 2.694305 3.631149 2.580011 45 H 4.099138 4.604481 3.798624 2.526101 3.094587 46 H 4.288501 7.319821 6.177253 2.624044 3.062932 47 H 4.442075 8.545882 6.759359 3.893950 2.514804 48 H 3.111719 7.776591 5.647146 3.725481 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294404 4.960135 4.302289 0.000000 40 H 4.753686 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866607 10.172112 7.449936 5.536355 42 H 11.070713 12.230983 13.937733 11.671651 9.565972 43 H 9.655842 11.097103 13.091931 11.581332 9.260932 44 H 5.955715 7.009114 8.973032 8.261389 6.070434 45 H 4.829066 5.474616 7.277587 6.601010 4.538318 46 H 5.804384 6.861021 8.438271 6.353403 4.009250 47 H 5.388517 6.968886 8.867536 7.527516 5.133030 48 H 6.710709 8.105461 9.918225 8.070857 5.680690 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484836 5.966566 4.506736 0.000000 45 H 4.552394 7.169209 6.066719 1.778069 0.000000 46 H 3.522720 6.479647 6.126799 4.755430 4.377637 47 H 4.895993 6.910686 6.020163 4.915370 4.848563 48 H 3.518284 5.183628 4.622048 4.442280 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923338776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000020 0.000006 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2415 2074. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000057 -0.000002961 -0.000001239 2 9 -0.000000936 -0.000001322 -0.000000213 3 9 0.000001065 0.000002859 0.000000884 4 8 0.000000430 0.000000796 0.000000167 5 7 -0.000001906 0.000000855 0.000000858 6 7 -0.000001944 0.000001232 0.000001145 7 7 -0.000002893 0.000001961 0.000001617 8 7 0.000000504 -0.000000940 -0.000000398 9 7 0.000001250 0.000001301 0.000000116 10 6 -0.000002798 0.000002450 0.000001754 11 6 -0.000002337 0.000001374 0.000001184 12 6 -0.000001739 -0.000000379 0.000000335 13 6 0.000000007 0.000000036 -0.000000119 14 6 0.000000453 -0.000001209 -0.000000678 15 6 0.000002043 -0.000000817 -0.000000771 16 6 0.000000559 -0.000001455 -0.000000825 17 6 0.000000261 -0.000002721 -0.000001254 18 6 0.000000496 -0.000001538 -0.000000615 19 6 0.000001435 0.000000561 0.000000291 20 6 0.000000685 -0.000000981 -0.000000616 21 6 0.000000230 -0.000001464 -0.000000816 22 6 0.000000247 -0.000000903 -0.000000437 23 6 0.000000809 0.000000314 -0.000000379 24 6 0.000001525 0.000000759 -0.000000100 25 6 0.000000892 0.000000327 -0.000000199 26 6 -0.000000142 0.000000472 0.000000401 27 6 0.000000612 0.000001481 0.000000282 28 6 0.000000428 0.000001859 0.000000708 29 6 0.000000093 0.000001167 0.000000519 30 6 -0.000000397 0.000000118 0.000000048 31 6 -0.000000549 -0.000000232 0.000000101 32 1 -0.000002851 0.000002925 0.000001963 33 1 -0.000002616 0.000000698 0.000001054 34 1 0.000000484 0.000000514 0.000000181 35 1 0.000000066 -0.000001701 -0.000000779 36 1 0.000000015 -0.000003265 -0.000001404 37 1 -0.000000298 -0.000002343 -0.000000873 38 1 0.000000048 -0.000001359 -0.000000554 39 1 0.000001855 0.000001638 0.000000169 40 1 0.000001562 0.000000629 -0.000000178 41 1 0.000000875 0.000001999 0.000000558 42 1 0.000000097 0.000001498 0.000000601 43 1 -0.000000766 -0.000000466 0.000000027 44 1 -0.000001869 -0.000000831 0.000000075 45 1 -0.000001416 -0.000000532 0.000000208 46 1 0.000002222 -0.000000189 -0.000000754 47 1 0.000002238 -0.000001642 -0.000001265 48 1 0.000001916 -0.000000573 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003265 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000563 RMS 0.000000126 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= 2.64D-11 DEPred=-3.19D-11 R=-8.28D-01 Trust test=-8.28D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.97660714D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914007D-03 Quartic linear search produced a step of -0.73642. Iteration 1 RMS(Cart)= 0.00001443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 -0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.107366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947546 6.664978 2 9 0 -2.011429 10.803166 2.889714 3 9 0 2.350524 9.529319 -0.057317 4 8 0 1.107025 8.410687 4.442320 5 7 0 1.134134 11.170781 5.057471 6 7 0 2.182765 10.901529 5.860780 7 7 0 2.701579 12.555803 4.412610 8 7 0 -0.483077 7.355945 6.490681 9 7 0 3.712698 4.224888 12.039294 10 6 0 3.095456 11.756208 5.439148 11 6 0 1.462050 12.153124 4.199053 12 6 0 -0.086755 10.392973 5.137947 13 6 0 -0.044984 9.172825 4.182742 14 6 0 -1.330249 8.307989 4.366149 15 6 0 -1.303598 7.079408 3.446992 16 6 0 -1.463265 7.860871 5.798779 17 6 0 -2.194696 7.255986 8.035861 18 6 0 -0.876005 7.013150 7.769686 19 6 0 2.938079 4.698194 11.320445 20 6 0 0.107468 6.424416 8.696817 21 6 0 -0.142995 6.371968 10.074298 22 6 0 0.779601 5.803751 10.938389 23 6 0 1.975761 5.285690 10.427636 24 6 0 2.242394 5.340180 9.055296 25 6 0 1.310163 5.907486 8.199260 26 6 0 0.061129 9.664451 2.744145 27 6 0 1.175344 9.353109 1.965874 28 6 0 1.265917 9.842395 0.671862 29 6 0 0.286745 10.640922 0.103435 30 6 0 -0.829747 10.957565 0.870872 31 6 0 -0.920155 10.467490 2.162852 32 1 0 4.075914 11.809014 5.890710 33 1 0 0.774309 12.537273 3.458029 34 1 0 0.973660 7.975164 5.303825 35 1 0 -2.195493 8.928291 4.118794 36 1 0 -2.751208 7.051501 8.938423 37 1 0 -1.057085 6.792518 10.479358 38 1 0 0.584395 5.766281 12.004023 39 1 0 3.171378 4.937418 8.667828 40 1 0 1.505798 5.947180 7.133996 41 1 0 1.965635 8.736282 2.373692 42 1 0 0.400124 11.002521 -0.911411 43 1 0 -1.629004 11.578383 0.483641 44 1 0 -0.935048 11.038171 4.903737 45 1 0 -0.171273 10.052960 6.171625 46 1 0 -0.415665 6.478970 3.655561 47 1 0 -2.191460 6.465227 3.611247 48 1 0 -1.283170 7.386042 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828329 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660493 4.226026 4.800454 0.000000 5 N 5.455291 3.837822 5.507727 2.827943 0.000000 6 N 5.987664 5.140833 6.077415 3.061624 1.348120 7 N 7.641804 5.253893 5.409538 4.441337 2.188839 8 N 2.555507 5.214034 7.458494 2.799409 4.384339 9 N 9.343823 12.639391 13.278574 9.056736 10.180387 10 C 7.260442 5.786897 5.977047 4.017466 2.082112 11 C 6.584007 3.949913 5.078428 3.767102 1.345142 12 C 4.072467 2.987838 5.803189 2.416292 1.449838 13 C 4.022175 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882754 2.440626 3.840142 15 C 3.723287 3.831182 5.624487 2.928154 5.027476 16 C 1.734116 4.173756 7.184885 2.957815 4.272180 17 C 1.716956 6.252911 9.556495 5.014801 5.939489 18 C 2.539531 6.282319 8.831963 4.117874 5.355620 19 C 8.188708 11.525864 12.374912 8.027700 9.185501 20 C 3.984514 7.575329 9.555448 4.800535 6.068513 21 C 4.696658 8.645508 10.901198 6.118668 7.058910 22 C 6.071681 9.877508 11.715511 7.007299 7.969686 23 C 6.755360 10.156795 11.317379 6.807666 8.011323 24 C 6.293536 9.271118 10.029970 5.656556 7.155890 25 C 4.977568 7.949336 9.075852 4.519058 6.132218 26 C 5.240833 2.369252 3.620467 2.355764 2.961730 27 C 6.417434 3.621003 2.346359 2.650587 3.586586 28 C 7.575752 4.072216 1.343909 4.036259 4.584271 29 C 7.801876 3.615422 2.349614 4.946991 5.053839 30 C 6.868977 2.344341 3.607707 4.795093 4.629244 31 C 5.549114 1.353472 4.062838 3.679113 3.618500 32 H 8.065816 6.861010 6.599470 4.739279 3.123412 33 H 6.731860 3.330232 4.887729 4.255377 2.134242 34 H 4.165473 4.768258 5.749173 0.974504 3.209114 35 H 2.834440 2.249372 6.202210 3.358453 4.122656 36 H 2.452820 7.156057 10.634406 6.078511 6.864848 37 H 4.417723 8.637058 11.407165 6.614203 7.305305 38 H 6.771090 10.732155 12.757570 8.027788 8.818470 39 H 7.120635 9.729085 9.893812 5.846372 7.485977 40 H 4.918538 7.346116 8.078383 3.670560 5.633480 41 H 6.582488 4.511687 2.585895 2.263282 3.717640 42 H 8.834334 4.505982 2.589182 5.989970 6.016198 43 H 7.291884 2.556638 4.508652 5.761188 5.359197 44 H 4.094717 2.295673 6.138704 3.359560 2.079118 45 H 3.531312 3.836655 6.740429 2.705846 2.048158 46 H 4.207429 4.672436 5.544538 2.582461 5.136178 47 H 3.481076 4.401220 6.593682 3.918609 5.940823 48 H 4.619241 3.528183 4.881595 3.307389 5.218815 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480475 6.441967 0.000000 9 N 9.224548 11.339878 7.628576 0.000000 10 C 1.319566 1.359512 5.768356 10.033130 0.000000 11 C 2.201648 1.320678 5.661095 11.375048 2.088874 12 C 2.435536 3.602604 3.348209 10.005485 3.474997 13 C 3.281325 4.363598 2.969774 10.016370 4.256147 14 C 4.615370 5.856767 2.477443 10.048890 5.712129 15 C 5.708739 6.853084 3.164454 10.350805 6.722561 16 C 4.747945 6.427268 1.301709 8.885663 6.007073 17 C 6.097796 8.074002 2.308075 7.753214 7.414892 18 C 5.302781 7.402031 1.381215 6.860040 6.610636 19 C 8.298181 10.464996 6.488033 1.157928 9.188579 20 C 5.691617 7.916928 2.466481 5.385886 6.925928 21 C 6.609070 8.853593 3.731780 4.830893 7.807830 22 C 7.330643 9.584884 4.877066 3.508256 8.428320 23 C 7.241317 9.463714 5.082466 2.596092 8.246595 24 C 6.413821 8.592474 4.250736 3.508549 7.414153 25 C 5.583045 7.776559 2.869319 4.832098 6.709175 26 C 3.968011 4.256250 4.434173 11.372010 4.565702 27 C 4.310776 4.309659 5.216598 11.584931 4.639542 28 C 5.374685 4.839102 6.565064 12.913622 5.453156 29 C 6.067110 5.297847 7.223614 13.977388 6.132092 30 C 5.829026 5.250575 6.683868 13.809287 6.075706 31 C 4.846769 4.747569 5.348163 12.568911 5.340416 32 H 2.099629 2.152039 6.401109 9.770158 1.080738 33 H 3.229956 2.150799 6.133853 12.303170 3.150019 34 H 3.214926 4.976166 1.978419 8.181287 4.337813 35 H 5.108554 6.101351 3.321217 10.943630 6.142849 36 H 6.974144 8.972915 3.350902 7.706310 8.280258 37 H 6.979388 9.173246 4.068966 5.637105 8.202776 38 H 8.164863 10.402386 5.836392 3.487608 9.234838 39 H 6.665396 8.738844 4.893290 3.488196 7.544935 40 H 5.159936 7.246360 2.520734 5.647889 6.256543 41 H 4.110380 4.391758 4.985090 10.808737 4.448985 42 H 7.003612 6.004547 8.298706 14.987669 6.939918 43 H 6.625808 5.928414 7.431464 14.701728 6.849029 44 H 3.264254 3.971079 4.035028 10.905895 4.128826 45 H 2.521544 4.196622 2.733662 9.136805 3.756208 46 H 5.583356 6.871553 2.968423 9.613077 6.584710 47 H 6.623822 7.853606 3.464547 10.531390 7.699817 48 H 6.029637 6.830813 4.169458 11.308862 6.893063 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827263 3.914045 2.551045 1.534591 0.000000 16 C 5.435073 2.956860 2.518793 1.506664 2.483360 17 C 7.216290 4.762563 4.810619 3.914175 4.677922 18 C 6.680962 4.355706 4.268601 3.669743 4.344296 19 C 10.414838 8.933276 8.936878 8.922526 9.254905 20 C 7.408297 5.334110 5.287141 4.936554 5.475471 21 C 8.397406 6.367041 6.524173 6.143347 6.765253 22 C 9.284337 7.446923 7.594035 7.342821 7.879597 23 C 9.285515 7.636696 7.628363 7.536950 7.918397 24 C 8.402871 6.804505 6.607803 6.599983 6.859450 25 C 7.418404 5.607372 5.350821 5.237073 5.548802 26 C 3.205125 2.506572 1.523981 2.531170 3.006480 27 C 3.592962 3.568789 2.536968 3.623754 3.675402 28 C 4.221257 4.698805 3.806976 4.768882 4.683786 29 C 4.521303 5.054432 4.348114 5.121325 5.137406 30 C 4.214082 4.367920 3.843128 4.414490 4.679854 31 C 3.558423 3.090517 2.553828 3.112257 3.643508 32 H 3.132475 4.460902 5.181549 6.618767 7.568361 33 H 1.081515 2.856847 3.537790 4.810477 5.840043 34 H 4.349068 2.645336 1.931025 2.509583 3.071825 35 H 4.876844 2.762380 2.165311 1.092980 2.159899 36 H 8.138779 5.719123 5.868574 4.950109 5.679099 37 H 8.632749 6.514253 6.807171 6.304173 7.042532 38 H 10.123220 8.306608 8.554127 8.274253 8.860677 39 H 8.657838 7.269015 6.956986 7.080243 7.202129 40 H 6.865096 5.126941 4.638924 4.612761 4.771650 41 H 3.906450 3.820738 2.739676 3.875071 3.819043 42 H 5.344944 6.099453 5.431050 6.173114 6.106485 43 H 4.867158 5.044431 4.688196 5.085135 5.397047 44 H 2.736015 1.091208 2.188964 2.810531 4.234353 45 H 3.312019 1.091441 2.178587 2.765483 4.189009 46 H 6.001435 4.198223 2.769871 2.164881 1.091995 47 H 6.785707 4.710391 3.502150 2.169639 1.092015 48 H 5.788103 4.239795 2.812131 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861019 6.236322 5.758792 10.319568 6.777483 27 C 4.886736 7.252574 6.585414 10.596389 7.417762 28 C 6.136786 8.537788 7.935462 11.943669 8.799118 29 C 6.574812 8.974336 8.560614 12.967918 9.573780 30 C 5.854496 8.179354 7.946961 12.750287 9.092482 31 C 4.506595 6.813989 6.585667 11.490529 7.752106 32 H 6.802852 8.040665 7.145094 9.018894 7.253737 33 H 5.688109 7.593650 7.199295 11.311527 8.078155 34 H 2.489307 4.244964 3.229118 7.127215 3.829818 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818110 2.734893 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636445 2.673580 3.405811 40 H 3.776289 4.027405 2.685773 4.597581 2.150696 41 H 4.924929 7.180514 6.337259 9.863883 6.984227 42 H 7.639950 10.041080 9.638725 13.993000 10.647194 43 H 6.488302 8.720043 8.631038 13.624668 9.850633 44 H 3.342955 5.069698 4.941452 9.816851 6.063087 45 H 2.571675 3.923350 3.505837 8.053070 4.429517 46 H 2.756900 4.791214 4.174121 8.553900 5.068620 47 H 2.695067 4.494721 4.395822 9.426892 5.581196 48 H 3.437677 5.711745 5.399170 10.229314 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086630 9.048503 7.955368 6.740412 27 C 8.739093 9.657152 9.422631 8.215967 7.123595 28 C 10.121002 11.043039 10.790855 9.565846 8.493950 29 C 10.854803 11.875915 11.752464 10.585757 9.433726 30 C 10.305454 11.423953 11.461797 10.391240 9.153567 31 C 8.942497 10.082147 10.175659 9.154060 7.887090 32 H 8.053761 8.509285 8.218765 7.431166 6.914248 33 H 9.089964 10.064598 10.129381 9.234870 8.168261 34 H 5.155053 6.041606 5.872897 4.756718 3.573804 35 H 6.798203 8.069746 8.394605 7.545756 6.169691 36 H 2.924851 4.245392 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326802 9.130195 8.762004 7.500263 6.509146 42 H 11.934102 12.945616 12.796045 11.609967 10.478162 43 H 11.013432 12.183986 12.307532 11.286106 10.016414 44 H 7.009671 8.170446 8.489835 7.732961 6.498105 45 H 5.364826 6.456158 6.741680 6.029233 4.846742 46 H 6.425417 7.411084 7.280373 6.125297 4.893902 47 H 6.780555 7.934214 8.075902 7.110729 5.798474 48 H 7.825683 8.926529 8.915941 7.805373 6.523544 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533401 5.463435 6.245002 7.015326 7.070308 33 H 3.044890 3.539245 3.907271 3.884220 3.429556 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065982 36 H 7.287375 8.326563 9.605332 10.008502 9.167046 37 H 8.326580 9.166230 10.530198 11.147909 10.474842 38 H 10.060561 10.676094 12.062215 12.863697 12.365124 39 H 8.191979 8.270349 9.572097 10.686435 10.632201 40 H 5.930933 6.198309 7.549133 8.540848 8.353769 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990517 4.917611 4.969254 4.035045 45 H 3.457249 4.471187 5.688343 6.113788 5.417553 46 H 3.347433 3.694189 4.800292 5.516595 5.289970 47 H 4.007626 4.731013 5.656740 5.990215 5.435534 48 H 2.667871 3.178220 3.938768 4.281082 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376309 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966571 4.925397 0.000000 35 H 2.796665 7.125223 4.720284 3.515150 0.000000 36 H 7.805774 8.861833 8.518080 5.285651 5.201921 37 H 9.093319 8.518721 9.255013 5.684077 6.805459 38 H 11.009709 9.277819 10.904880 7.065645 8.938843 39 H 9.467685 7.466553 9.520806 5.037299 8.088515 40 H 7.143579 6.520150 7.581368 2.783059 5.628323 41 H 3.371842 5.124878 4.128265 3.185749 4.516330 42 H 3.388286 7.773720 4.646233 6.937074 6.028484 43 H 2.134549 7.863566 3.942380 6.556769 4.534119 44 H 2.799706 5.165081 2.694305 3.631150 2.580010 45 H 4.099137 4.604480 3.798623 2.526101 3.094586 46 H 4.288471 7.319806 6.177224 2.624042 3.062931 47 H 4.442092 8.545876 6.759364 3.893933 2.514817 48 H 3.111717 7.776617 5.647151 3.725507 2.483783 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257287 8.866617 10.172119 7.449922 5.536338 42 H 11.070713 12.230994 13.937740 11.671638 9.565958 43 H 9.655845 11.097115 13.091939 11.581321 9.260921 44 H 5.955726 7.009138 8.973048 8.261374 6.070418 45 H 4.829078 5.474642 7.277604 6.600993 4.538299 46 H 5.804411 6.861045 8.438297 6.353430 4.009281 47 H 5.388491 6.968850 8.867501 7.527498 5.133015 48 H 6.710698 8.105461 9.918234 8.070888 5.680719 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484839 5.966566 4.506735 0.000000 45 H 4.552397 7.169209 6.066717 1.778070 0.000000 46 H 3.522675 6.479603 6.126768 4.755420 4.377638 47 H 4.895986 6.910700 6.020187 4.915376 4.848559 48 H 3.518311 5.183630 4.622038 4.442280 4.752140 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922713847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000021 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000010 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2266. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1397 615. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000055 -0.000002948 -0.000001261 2 9 -0.000000983 -0.000001299 -0.000000260 3 9 0.000001049 0.000002898 0.000000906 4 8 0.000000460 0.000000879 0.000000120 5 7 -0.000002044 0.000000775 0.000000795 6 7 -0.000001980 0.000001379 0.000001301 7 7 -0.000002978 0.000002093 0.000001704 8 7 0.000000584 -0.000000773 -0.000000421 9 7 0.000001338 0.000001234 0.000000185 10 6 -0.000002589 0.000002268 0.000001607 11 6 -0.000002468 0.000001259 0.000001151 12 6 -0.000001453 -0.000000322 0.000000296 13 6 -0.000000123 -0.000000007 0.000000031 14 6 0.000000513 -0.000001076 -0.000000587 15 6 0.000001810 -0.000000876 -0.000000943 16 6 0.000000526 -0.000001579 -0.000000805 17 6 0.000000170 -0.000002695 -0.000001190 18 6 0.000000465 -0.000001506 -0.000000743 19 6 0.000001020 0.000000814 -0.000000092 20 6 0.000000585 -0.000000893 -0.000000543 21 6 0.000000202 -0.000001459 -0.000000631 22 6 0.000000432 -0.000000894 -0.000000463 23 6 0.000000983 0.000000208 -0.000000158 24 6 0.000001376 0.000000728 -0.000000070 25 6 0.000001272 0.000000135 -0.000000251 26 6 -0.000000010 0.000000360 0.000000188 27 6 0.000000530 0.000001491 0.000000453 28 6 0.000000505 0.000001860 0.000000586 29 6 0.000000075 0.000001169 0.000000500 30 6 -0.000000440 0.000000104 0.000000134 31 6 -0.000000523 -0.000000255 -0.000000032 32 1 -0.000002823 0.000002919 0.000002011 33 1 -0.000002583 0.000000801 0.000001089 34 1 0.000000493 0.000000556 0.000000142 35 1 0.000000077 -0.000001783 -0.000000670 36 1 0.000000020 -0.000003305 -0.000001367 37 1 -0.000000264 -0.000002274 -0.000000858 38 1 0.000000044 -0.000001278 -0.000000564 39 1 0.000001823 0.000001575 0.000000138 40 1 0.000001523 0.000000558 -0.000000192 41 1 0.000000868 0.000002018 0.000000603 42 1 0.000000130 0.000001512 0.000000595 43 1 -0.000000803 -0.000000457 0.000000048 44 1 -0.000001848 -0.000000910 0.000000146 45 1 -0.000001508 -0.000000554 0.000000170 46 1 0.000002203 -0.000000277 -0.000000596 47 1 0.000002221 -0.000001569 -0.000001424 48 1 0.000002066 -0.000000608 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000035 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.23D-11 DEPred=-2.11D-11 R= 5.83D-01 Trust test= 5.83D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.14335067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 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0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.180612D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947521 6.664968 2 9 0 -2.011434 10.803164 2.889718 3 9 0 2.350523 9.529342 -0.057318 4 8 0 1.107020 8.410675 4.442308 5 7 0 1.134142 11.170762 5.057475 6 7 0 2.182767 10.901504 5.860789 7 7 0 2.701598 12.555774 4.412621 8 7 0 -0.483079 7.355949 6.490679 9 7 0 3.712709 4.224922 12.039300 10 6 0 3.095467 11.756176 5.439161 11 6 0 1.462068 12.153103 4.199059 12 6 0 -0.086753 10.392963 5.137946 13 6 0 -0.044988 9.172818 4.182738 14 6 0 -1.330255 8.307985 4.366144 15 6 0 -1.303611 7.079406 3.446985 16 6 0 -1.463270 7.860864 5.798774 17 6 0 -2.194702 7.255967 8.035852 18 6 0 -0.876007 7.013147 7.769682 19 6 0 2.938088 4.698223 11.320449 20 6 0 0.107468 6.424423 8.696816 21 6 0 -0.142995 6.371975 10.074296 22 6 0 0.779604 5.803766 10.938390 23 6 0 1.975767 5.285712 10.427639 24 6 0 2.242402 5.340201 9.055299 25 6 0 1.310168 5.907501 8.199262 26 6 0 0.061124 9.664451 2.744142 27 6 0 1.175340 9.353116 1.965870 28 6 0 1.265914 9.842410 0.671862 29 6 0 0.286741 10.640939 0.103439 30 6 0 -0.829753 10.957576 0.870877 31 6 0 -0.920160 10.467493 2.162853 32 1 0 4.075923 11.808976 5.890727 33 1 0 0.774332 12.537257 3.458032 34 1 0 0.973659 7.975156 5.303816 35 1 0 -2.195497 8.928291 4.118793 36 1 0 -2.751215 7.051474 8.938412 37 1 0 -1.057089 6.792520 10.479355 38 1 0 0.584397 5.766296 12.004023 39 1 0 3.171388 4.937444 8.667833 40 1 0 1.505804 5.947193 7.133997 41 1 0 1.965633 8.736289 2.373685 42 1 0 0.400120 11.002545 -0.911405 43 1 0 -1.629009 11.578396 0.483650 44 1 0 -0.935041 11.038166 4.903737 45 1 0 -0.171275 10.052947 6.171624 46 1 0 -0.415700 6.478942 3.655578 47 1 0 -2.191494 6.465248 3.611213 48 1 0 -1.283144 7.386042 2.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713519 5.416116 0.000000 4 O 4.660498 4.226026 4.800454 0.000000 5 N 5.455304 3.837831 5.507718 2.827940 0.000000 6 N 5.987672 5.140842 6.077414 3.061625 1.348120 7 N 7.641817 5.253908 5.409519 4.441329 2.188839 8 N 2.555507 5.214028 7.458499 2.799408 4.384321 9 N 9.343823 12.639381 13.278576 9.056734 10.180353 10 C 7.260451 5.786910 5.977041 4.017464 2.082112 11 C 6.584022 3.949927 5.078408 3.767094 1.345142 12 C 4.072481 2.987841 5.803183 2.416293 1.449838 13 C 4.022181 2.863012 4.882997 1.405475 2.479374 14 C 2.842633 2.978215 5.882760 2.440626 3.840141 15 C 3.723277 3.831180 5.624502 2.928154 5.027476 16 C 1.734116 4.173754 7.184890 2.957817 4.272177 17 C 1.716956 6.252911 9.556501 5.014806 5.939491 18 C 2.539531 6.282315 8.831969 4.117875 5.355607 19 C 8.188708 11.525854 12.374916 8.027698 9.185468 20 C 3.984514 7.575323 9.555453 4.800535 6.068492 21 C 4.696659 8.645500 10.901202 6.118670 7.058890 22 C 6.071682 9.877500 11.715515 7.007300 7.969661 23 C 6.755360 10.156786 11.317383 6.807665 8.011292 24 C 6.293535 9.271110 10.029975 5.656553 7.155856 25 C 4.977568 7.949328 9.075857 4.519054 6.132188 26 C 5.240838 2.369252 3.620467 2.355763 2.961731 27 C 6.417440 3.621003 2.346359 2.650586 3.586580 28 C 7.575758 4.072216 1.343909 4.036258 4.584265 29 C 7.801880 3.615422 2.349614 4.946991 5.053838 30 C 6.868981 2.344340 3.607707 4.795093 4.629248 31 C 5.549118 1.353472 4.062838 3.679113 3.618505 32 H 8.065823 6.861022 6.599468 4.739278 3.123412 33 H 6.731878 3.330248 4.887700 4.255368 2.134242 34 H 4.165480 4.768258 5.749174 0.974504 3.209102 35 H 2.834442 2.249368 6.202215 3.358453 4.122657 36 H 2.452820 7.156058 10.634413 6.078516 6.864853 37 H 4.417724 8.637050 11.407169 6.614207 7.305291 38 H 6.771091 10.732146 12.757573 8.027790 8.818447 39 H 7.120634 9.729077 9.893817 5.846367 7.485941 40 H 4.918537 7.346110 8.078388 3.670553 5.633449 41 H 6.582494 4.511687 2.585895 2.263281 3.717629 42 H 8.834339 4.505982 2.589182 5.989970 6.016196 43 H 7.291888 2.556638 4.508652 5.761188 5.359202 44 H 4.094737 2.295675 6.138693 3.359559 2.079118 45 H 3.531324 3.836655 6.740426 2.705850 2.048158 46 H 4.207394 4.672452 5.544595 2.582482 5.136195 47 H 3.481071 4.401192 6.593687 3.918622 5.940824 48 H 4.619246 3.528189 4.881583 3.307359 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480453 6.441946 0.000000 9 N 9.224503 11.339826 7.628576 0.000000 10 C 1.319566 1.359512 5.768334 10.033076 0.000000 11 C 2.201649 1.320677 5.661078 11.375009 2.088874 12 C 2.435537 3.602604 3.348195 10.005465 3.474997 13 C 3.281327 4.363597 2.969769 10.016363 4.256148 14 C 4.615369 5.856767 2.477443 10.048891 5.712128 15 C 5.708740 6.853084 3.164462 10.350817 6.722561 16 C 4.747939 6.427264 1.301709 8.885663 6.007067 17 C 6.097793 8.074002 2.308075 7.753215 7.414889 18 C 5.302763 7.402015 1.381215 6.860040 6.610617 19 C 8.298138 10.464947 6.488033 1.157928 9.188527 20 C 5.691587 7.916899 2.466481 5.385886 6.925896 21 C 6.609043 8.853567 3.731779 4.830894 7.807800 22 C 7.330609 9.584849 4.877066 3.508256 8.428281 23 C 7.241276 9.463671 5.082466 2.596092 8.246547 24 C 6.413777 8.592428 4.250737 3.508548 7.414102 25 C 5.583005 7.776520 2.869319 4.832098 6.709132 26 C 3.968017 4.256251 4.434171 11.372005 4.565707 27 C 4.310778 4.309649 5.216601 11.584930 4.639540 28 C 5.374687 4.839092 6.565067 12.913622 5.453155 29 C 6.067115 5.297847 7.223615 13.977385 6.132098 30 C 5.829035 5.250584 6.683867 13.809282 6.075716 31 C 4.846777 4.747579 5.348160 12.568904 5.340426 32 H 2.099629 2.152039 6.401085 9.770095 1.080738 33 H 3.229956 2.150799 6.133839 12.303135 3.150019 34 H 3.214914 4.976149 1.978421 8.181283 4.337798 35 H 5.108554 6.101353 3.321216 10.943629 6.142850 36 H 6.974144 8.972919 3.350902 7.706310 8.280258 37 H 6.979367 9.173227 4.068965 5.637106 8.202753 38 H 8.164831 10.402352 5.836392 3.487609 9.234801 39 H 6.665349 8.738792 4.893291 3.488195 7.544879 40 H 5.159896 7.246320 2.520736 5.647888 6.256499 41 H 4.110377 4.391739 4.985094 10.808738 4.448976 42 H 7.003617 6.004546 8.298707 14.987667 6.939923 43 H 6.625817 5.928427 7.431461 14.701721 6.849042 44 H 3.264254 3.971080 4.035019 10.905876 4.128826 45 H 2.521543 4.196622 2.733645 9.136784 3.756207 46 H 5.583371 6.871575 2.968413 9.613072 6.584729 47 H 6.623830 7.853605 3.464586 10.531445 7.699823 48 H 6.029617 6.830792 4.169457 11.308855 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827264 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956859 2.518793 1.506664 2.483360 17 C 7.216293 4.762568 4.810622 3.914175 4.677918 18 C 6.680950 4.355699 4.268600 3.669743 4.344300 19 C 10.414801 8.933256 8.936872 8.922527 9.254916 20 C 7.408275 5.334096 5.287137 4.936554 5.475479 21 C 8.397385 6.367029 6.524170 6.143347 6.765260 22 C 9.284310 7.446908 7.594030 7.342821 7.879605 23 C 9.285481 7.636678 7.628357 7.536951 7.918408 24 C 8.402834 6.804485 6.607796 6.599984 6.859463 25 C 7.418372 5.607353 5.350814 5.237074 5.548814 26 C 3.205124 2.506570 1.523981 2.531171 3.006484 27 C 3.592948 3.568785 2.536969 3.623758 3.675413 28 C 4.221244 4.698801 3.806976 4.768887 4.683798 29 C 4.521298 5.054429 4.348114 5.121329 5.137416 30 C 4.214086 4.367919 3.843129 4.414491 4.679859 31 C 3.558430 3.090518 2.553829 3.112257 3.643509 32 H 3.132476 4.460902 5.181551 6.618765 7.568361 33 H 1.081515 2.856847 3.537786 4.810478 5.840043 34 H 4.349054 2.645331 1.931024 2.509587 3.071832 35 H 4.876847 2.762379 2.165311 1.092980 2.159899 36 H 8.138786 5.719130 5.868578 4.950109 5.679094 37 H 8.632735 6.514245 6.807170 6.304173 7.042535 38 H 10.123195 8.306594 8.554123 8.274253 8.860685 39 H 8.657797 7.268994 6.956978 7.080244 7.202143 40 H 6.865063 5.126921 4.638916 4.612762 4.771664 41 H 3.906429 3.820732 2.739676 3.875076 3.819056 42 H 5.344937 6.099449 5.431050 6.173117 6.106495 43 H 4.867167 5.044431 4.688196 5.085136 5.397051 44 H 2.736016 1.091208 2.188963 2.810532 4.234354 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001457 4.198235 2.769890 2.164881 1.091995 47 H 6.785704 4.710392 3.502151 2.169639 1.092015 48 H 5.788086 4.239784 2.812113 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758792 10.319563 6.777481 27 C 4.886740 7.252579 6.585417 10.596389 7.417764 28 C 6.136790 8.537793 7.935465 11.943670 8.799120 29 C 6.574815 8.974340 8.560616 12.967916 9.573780 30 C 5.854497 8.179356 7.946960 12.750282 9.092479 31 C 4.506595 6.813991 6.585665 11.490523 7.752103 32 H 6.802845 8.040659 7.145073 9.018834 7.253701 33 H 5.688109 7.593657 7.199287 11.311494 8.078137 34 H 2.489311 4.244970 3.229121 7.127212 3.829818 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734896 2.724664 4.588568 2.160818 38 H 6.861871 5.068421 4.649415 2.673558 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597580 2.150696 41 H 4.924934 7.180520 6.337264 9.863885 6.984231 42 H 7.639953 10.041083 9.638727 13.992999 10.647194 43 H 6.488302 8.720044 8.631036 13.624661 9.850629 44 H 3.342958 5.069707 4.941448 9.816833 6.063077 45 H 2.571672 3.923354 3.505827 8.053050 4.429501 46 H 2.756882 4.791181 4.174099 8.553894 5.068605 47 H 2.695084 4.494739 4.395858 9.426947 5.581242 48 H 3.437678 5.711748 5.399170 10.229309 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086627 9.048499 7.955364 6.740409 27 C 8.739095 9.657153 9.422632 8.215967 7.123595 28 C 10.121004 11.043040 10.790856 9.565848 8.493952 29 C 10.854802 11.875913 11.752462 10.585756 9.433726 30 C 10.305450 11.423949 11.461792 10.391237 9.153565 31 C 8.942493 10.082142 10.175653 9.154055 7.887085 32 H 8.053726 8.509240 8.218710 7.431108 6.914199 33 H 9.089947 10.064575 10.129352 9.234838 8.168234 34 H 5.155055 6.041607 5.872895 4.756713 3.573800 35 H 6.798201 8.069745 8.394603 7.545756 6.169691 36 H 2.924852 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326806 9.130198 8.762006 7.500265 6.509149 42 H 11.934101 12.945615 12.796044 11.609967 10.478163 43 H 11.013426 12.183980 12.307526 11.286101 10.016411 44 H 7.009662 8.170434 8.489819 7.732944 6.498090 45 H 5.364812 6.456142 6.741660 6.029212 4.846722 46 H 6.425399 7.411070 7.280365 6.125294 4.893897 47 H 6.780597 7.934261 8.075955 7.110784 5.798527 48 H 7.825682 8.926527 8.915936 7.805366 6.523538 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533407 5.463436 6.245005 7.015334 7.070321 33 H 3.044884 3.539224 3.907249 3.884207 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022201 4.969740 5.021727 4.065983 36 H 7.287378 8.326568 9.605338 10.008506 9.167049 37 H 8.326578 9.166232 10.530199 11.147908 10.474838 38 H 10.060558 10.676095 12.062216 12.863695 12.365119 39 H 8.191975 8.270349 9.572099 10.686435 10.632198 40 H 5.930930 6.198310 7.549136 8.540849 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990509 4.917601 4.969246 4.035039 45 H 3.457249 4.471185 5.688341 6.113786 5.417552 46 H 3.347468 3.694238 4.800345 5.516641 5.290006 47 H 4.007617 4.731015 5.656737 5.990202 5.435512 48 H 2.667855 3.178201 3.938756 4.281079 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376321 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966556 4.925384 0.000000 35 H 2.796664 7.125223 4.720289 3.515153 0.000000 36 H 7.805777 8.861830 8.518091 5.285657 5.201922 37 H 9.093315 8.518694 9.255003 5.684081 6.805457 38 H 11.009703 9.277776 10.904859 7.065647 8.938841 39 H 9.467680 7.466489 9.520770 5.037293 8.088515 40 H 7.143576 6.520102 7.581339 2.783051 5.628324 41 H 3.371842 5.124872 4.128240 3.185750 4.516333 42 H 3.388286 7.773728 4.646219 6.937074 6.028487 43 H 2.134549 7.863581 3.942387 6.556769 4.534119 44 H 2.799702 5.165080 2.694307 3.631147 2.580012 45 H 4.099136 4.604479 3.798624 2.526100 3.094583 46 H 4.288501 7.319824 6.177247 2.624055 3.062932 47 H 4.442071 8.545884 6.759355 3.893960 2.514802 48 H 3.111715 7.776593 5.647137 3.725487 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257294 8.866621 10.172123 7.449924 5.536340 42 H 11.070717 12.230993 13.937738 11.671639 9.565961 43 H 9.655847 11.097109 13.091932 11.581317 9.260919 44 H 5.955738 7.009132 8.973036 8.261355 6.070403 45 H 4.829084 5.474633 7.277589 6.600972 4.538278 46 H 5.804374 6.861023 8.438281 6.353433 4.009281 47 H 5.388507 6.968886 8.867546 7.527556 5.133070 48 H 6.710702 8.105462 9.918233 8.070879 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966556 4.506730 0.000000 45 H 4.552395 7.169206 6.066715 1.778070 0.000000 46 H 3.522728 6.479651 6.126800 4.755432 4.377641 47 H 4.895999 6.910687 6.020159 4.915371 4.848564 48 H 3.518287 5.183630 4.622046 4.442277 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928004853 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000025 -0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2588 2498. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000062 -0.000002880 -0.000001140 2 9 -0.000001021 -0.000001340 -0.000000304 3 9 0.000001009 0.000002844 0.000000903 4 8 0.000000437 0.000000815 0.000000254 5 7 -0.000002034 0.000000744 0.000001058 6 7 -0.000002181 0.000001424 0.000000940 7 7 -0.000002814 0.000002354 0.000001781 8 7 0.000000613 -0.000001068 -0.000000645 9 7 0.000001229 0.000001235 0.000000125 10 6 -0.000002637 0.000002221 0.000001662 11 6 -0.000002493 0.000000954 0.000001224 12 6 -0.000001364 -0.000000062 0.000000307 13 6 -0.000000084 -0.000000168 -0.000000070 14 6 0.000000605 -0.000001065 -0.000000684 15 6 0.000001890 -0.000000880 -0.000000732 16 6 0.000000432 -0.000001533 -0.000000705 17 6 0.000000191 -0.000002643 -0.000001177 18 6 0.000000449 -0.000001484 -0.000000675 19 6 0.000001334 0.000000697 0.000000143 20 6 0.000000643 -0.000000948 -0.000000619 21 6 0.000000243 -0.000001356 -0.000000658 22 6 0.000000167 -0.000000836 -0.000000448 23 6 0.000000936 0.000000204 -0.000000246 24 6 0.000001416 0.000000740 -0.000000206 25 6 0.000001096 0.000000153 -0.000000280 26 6 -0.000000039 0.000000499 0.000000195 27 6 0.000000468 0.000001480 0.000000495 28 6 0.000000572 0.000001862 0.000000616 29 6 0.000000085 0.000001176 0.000000452 30 6 -0.000000468 0.000000125 0.000000195 31 6 -0.000000397 -0.000000239 0.000000066 32 1 -0.000002804 0.000002952 0.000001988 33 1 -0.000002606 0.000000824 0.000001024 34 1 0.000000465 0.000000541 0.000000097 35 1 0.000000066 -0.000001777 -0.000000744 36 1 0.000000006 -0.000003266 -0.000001390 37 1 -0.000000275 -0.000002278 -0.000000840 38 1 0.000000035 -0.000001297 -0.000000515 39 1 0.000001860 0.000001562 0.000000122 40 1 0.000001573 0.000000579 -0.000000178 41 1 0.000000847 0.000002017 0.000000570 42 1 0.000000102 0.000001477 0.000000564 43 1 -0.000000821 -0.000000479 0.000000017 44 1 -0.000001864 -0.000000914 0.000000169 45 1 -0.000001463 -0.000000554 0.000000162 46 1 0.000002277 -0.000000171 -0.000000784 47 1 0.000002324 -0.000001620 -0.000001251 48 1 0.000001935 -0.000000620 -0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000056 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= 2.27D-12 DEPred=-2.18D-11 R=-1.04D-01 Trust test=-1.04D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-5.60259256D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 0.00000 0.00000 -0.00000 -0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 0.00001 0.00001 1.23712 D6 -0.88269 0.00000 0.00000 0.00001 0.00001 -0.88268 D7 -2.98088 0.00000 0.00000 0.00001 0.00001 -2.98087 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.591686D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947560 6.664982 2 9 0 -2.011430 10.803165 2.889711 3 9 0 2.350521 9.529315 -0.057322 4 8 0 1.107029 8.410694 4.442320 5 7 0 1.134130 11.170788 5.057470 6 7 0 2.182760 10.901541 5.860781 7 7 0 2.701572 12.555813 4.412608 8 7 0 -0.483074 7.355945 6.490682 9 7 0 3.712689 4.224865 12.039293 10 6 0 3.095451 11.756221 5.439149 11 6 0 1.462045 12.153130 4.199050 12 6 0 -0.086757 10.392978 5.137945 13 6 0 -0.044982 9.172829 4.182742 14 6 0 -1.330244 8.307988 4.366149 15 6 0 -1.303588 7.079404 3.446998 16 6 0 -1.463260 7.860875 5.798780 17 6 0 -2.194690 7.255997 8.035864 18 6 0 -0.876001 7.013154 7.769688 19 6 0 2.938073 4.698176 11.320444 20 6 0 0.107469 6.424416 8.696818 21 6 0 -0.142992 6.371969 10.074299 22 6 0 0.779601 5.803747 10.938390 23 6 0 1.975757 5.285679 10.427636 24 6 0 2.242390 5.340168 9.055296 25 6 0 1.310162 5.907479 8.199261 26 6 0 0.061130 9.664454 2.744144 27 6 0 1.175344 9.353111 1.965872 28 6 0 1.265915 9.842393 0.671859 29 6 0 0.286741 10.640917 0.103431 30 6 0 -0.829751 10.957561 0.870868 31 6 0 -0.920156 10.467490 2.162849 32 1 0 4.075908 11.809031 5.890712 33 1 0 0.774304 12.537276 3.458024 34 1 0 0.973665 7.975169 5.303824 35 1 0 -2.195490 8.928286 4.118792 36 1 0 -2.751202 7.051517 8.938428 37 1 0 -1.057080 6.792524 10.479361 38 1 0 0.584395 5.766277 12.004024 39 1 0 3.171371 4.937400 8.667827 40 1 0 1.505797 5.947172 7.133996 41 1 0 1.965636 8.736285 2.373690 42 1 0 0.400117 11.002513 -0.911417 43 1 0 -1.629009 11.578377 0.483636 44 1 0 -0.935052 11.038173 4.903735 45 1 0 -0.171274 10.052965 6.171624 46 1 0 -0.415666 6.478956 3.655588 47 1 0 -2.191460 6.465233 3.611237 48 1 0 -1.283134 7.386034 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828323 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660491 4.226027 4.800454 0.000000 5 N 5.455281 3.837821 5.507734 2.827944 0.000000 6 N 5.987654 5.140833 6.077424 3.061625 1.348120 7 N 7.641794 5.253892 5.409548 4.441336 2.188839 8 N 2.555507 5.214037 7.458494 2.799412 4.384344 9 N 9.343823 12.639399 13.278583 9.056745 10.180406 10 C 7.260432 5.786897 5.977057 4.017467 2.082112 11 C 6.583996 3.949912 5.078434 3.767100 1.345142 12 C 4.072457 2.987838 5.803192 2.416293 1.449838 13 C 4.022171 2.863013 4.882996 1.405475 2.479375 14 C 2.842633 2.978219 5.882751 2.440626 3.840142 15 C 3.723291 3.831189 5.624485 2.928152 5.027476 16 C 1.734116 4.173757 7.184883 2.957816 4.272178 17 C 1.716956 6.252909 9.556494 5.014802 5.939483 18 C 2.539531 6.282321 8.831964 4.117876 5.355621 19 C 8.188708 11.525872 12.374921 8.027708 9.185519 20 C 3.984514 7.575333 9.555451 4.800539 6.068520 21 C 4.696658 8.645511 10.901201 6.118672 7.058915 22 C 6.071681 9.877513 11.715516 7.007304 7.969695 23 C 6.755360 10.156802 11.317386 6.807673 8.011338 24 C 6.293536 9.271125 10.029978 5.656565 7.155906 25 C 4.977568 7.949341 9.075858 4.519066 6.132231 26 C 5.240830 2.369252 3.620467 2.355764 2.961731 27 C 6.417431 3.621003 2.346359 2.650587 3.586590 28 C 7.575749 4.072216 1.343909 4.036259 4.584276 29 C 7.801871 3.615422 2.349614 4.946991 5.053844 30 C 6.868973 2.344340 3.607707 4.795093 4.629247 31 C 5.549110 1.353472 4.062838 3.679113 3.618501 32 H 8.065806 6.861010 6.599482 4.739280 3.123412 33 H 6.731850 3.330231 4.887734 4.255376 2.134242 34 H 4.165472 4.768259 5.749172 0.974504 3.209116 35 H 2.834439 2.249374 6.202207 3.358453 4.122657 36 H 2.452819 7.156053 10.634405 6.078511 6.864841 37 H 4.417723 8.637060 11.407166 6.614205 7.305306 38 H 6.771089 10.732159 12.757574 8.027793 8.818478 39 H 7.120635 9.729093 9.893821 5.846383 7.485998 40 H 4.918539 7.346122 8.078389 3.670569 5.633495 41 H 6.582486 4.511688 2.585894 2.263282 3.717645 42 H 8.834330 4.505982 2.589182 5.989970 6.016203 43 H 7.291879 2.556638 4.508652 5.761189 5.359200 44 H 4.094705 2.295672 6.138707 3.359560 2.079118 45 H 3.531300 3.836655 6.740432 2.705847 2.048157 46 H 4.207418 4.672453 5.544563 2.582472 5.136189 47 H 3.481090 4.401211 6.593672 3.918615 5.940824 48 H 4.619253 3.528197 4.881573 3.307368 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480479 6.441971 0.000000 9 N 9.224570 11.339902 7.628576 0.000000 10 C 1.319566 1.359512 5.768360 10.033156 0.000000 11 C 2.201648 1.320678 5.661099 11.375069 2.088874 12 C 2.435536 3.602604 3.348213 10.005499 3.474997 13 C 3.281326 4.363598 2.969777 10.016378 4.256148 14 C 4.615370 5.856767 2.477442 10.048891 5.712128 15 C 5.708739 6.853085 3.164448 10.350795 6.722561 16 C 4.747943 6.427266 1.301709 8.885663 6.007071 17 C 6.097791 8.073997 2.308075 7.753214 7.414886 18 C 5.302782 7.402032 1.381215 6.860040 6.610637 19 C 8.298202 10.465017 6.488034 1.157928 9.188602 20 C 5.691624 7.916935 2.466481 5.385886 6.925936 21 C 6.609076 8.853599 3.731780 4.830894 7.807836 22 C 7.330653 9.584895 4.877066 3.508256 8.428331 23 C 7.241334 9.463732 5.082466 2.596092 8.246613 24 C 6.413841 8.592493 4.250737 3.508549 7.414174 25 C 5.583061 7.776574 2.869319 4.832098 6.709192 26 C 3.968013 4.256251 4.434176 11.372019 4.565703 27 C 4.310782 4.309663 5.216600 11.584940 4.639547 28 C 5.374692 4.839109 6.565065 12.913632 5.453163 29 C 6.067116 5.297854 7.223616 13.977398 6.132099 30 C 5.829030 5.250579 6.683871 13.809297 6.075710 31 C 4.846770 4.747571 5.348166 12.568920 5.340417 32 H 2.099629 2.152039 6.401113 9.770187 1.080738 33 H 3.229956 2.150799 6.133856 12.303189 3.150019 34 H 3.214929 4.976167 1.978423 8.181294 4.337815 35 H 5.108555 6.101352 3.321218 10.943632 6.142850 36 H 6.974137 8.972908 3.350902 7.706310 8.280250 37 H 6.979388 9.173247 4.068967 5.637106 8.202776 38 H 8.164872 10.402395 5.836392 3.487609 9.234848 39 H 6.665421 8.738868 4.893291 3.488196 7.544962 40 H 5.159955 7.246377 2.520735 5.647889 6.256562 41 H 4.110387 4.391763 4.985092 10.808746 4.448992 42 H 7.003619 6.004556 8.298707 14.987679 6.939927 43 H 6.625811 5.928418 7.431466 14.701737 6.849033 44 H 3.264254 3.971080 4.035031 10.905908 4.128827 45 H 2.521544 4.196622 2.733666 9.136819 3.756207 46 H 5.583364 6.871569 2.968402 9.613051 6.584722 47 H 6.623826 7.853606 3.464557 10.531398 7.699820 48 H 6.029623 6.830800 4.169448 11.308840 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827264 3.914045 2.551046 1.534591 0.000000 16 C 5.435071 2.956858 2.518793 1.506664 2.483359 17 C 7.216285 4.762558 4.810617 3.914174 4.677921 18 C 6.680963 4.355707 4.268603 3.669742 4.344292 19 C 10.414857 8.933289 8.936886 8.922527 9.254895 20 C 7.408303 5.334115 5.287145 4.936553 5.475464 21 C 8.397411 6.367045 6.524176 6.143347 6.765247 22 C 9.284347 7.446931 7.594039 7.342821 7.879589 23 C 9.285530 7.636707 7.628370 7.536950 7.918388 24 C 8.402888 6.804518 6.607810 6.599983 6.859440 25 C 7.418417 5.607382 5.350827 5.237073 5.548792 26 C 3.205125 2.506572 1.523981 2.531170 3.006483 27 C 3.592964 3.568791 2.536968 3.623753 3.675402 28 C 4.221262 4.698808 3.806976 4.768881 4.683786 29 C 4.521308 5.054435 4.348115 5.121325 5.137408 30 C 4.214085 4.367922 3.843129 4.414490 4.679858 31 C 3.558423 3.090518 2.553829 3.112258 3.643513 32 H 3.132475 4.460902 5.181550 6.618766 7.568360 33 H 1.081515 2.856847 3.537789 4.810477 5.840045 34 H 4.349069 2.645337 1.931024 2.509581 3.071820 35 H 4.876845 2.762381 2.165312 1.092980 2.159899 36 H 8.138772 5.719117 5.868572 4.950108 5.679099 37 H 8.632751 6.514255 6.807173 6.304174 7.042528 38 H 10.123229 8.306614 8.554131 8.274253 8.860670 39 H 8.657859 7.269030 6.956995 7.080243 7.202117 40 H 6.865111 5.126952 4.638931 4.612761 4.771640 41 H 3.906453 3.820740 2.739676 3.875069 3.819040 42 H 5.344950 6.099456 5.431050 6.173112 6.106486 43 H 4.867161 5.044433 4.688196 5.085136 5.397052 44 H 2.736016 1.091208 2.188964 2.810531 4.234354 45 H 3.312019 1.091441 2.178587 2.765482 4.189007 46 H 6.001450 4.198230 2.769882 2.164881 1.091995 47 H 6.785705 4.710391 3.502150 2.169638 1.092015 48 H 5.788094 4.239789 2.812120 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861019 6.236320 5.758793 10.319576 6.777487 27 C 4.886736 7.252573 6.585415 10.596398 7.417766 28 C 6.136786 8.537787 7.935463 11.943678 8.799121 29 C 6.574811 8.974335 8.560615 12.967926 9.573783 30 C 5.854496 8.179352 7.946962 12.750295 9.092485 31 C 4.506595 6.813987 6.585668 11.490537 7.752110 32 H 6.802850 8.040659 7.145095 9.018920 7.253745 33 H 5.688107 7.593645 7.199296 11.311544 8.078161 34 H 2.489307 4.244965 3.229121 7.127222 3.829822 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488730 1.079879 2.209933 6.601520 2.936603 37 H 4.818110 2.734893 2.724664 4.588568 2.160819 38 H 6.861871 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776289 4.027405 2.685774 4.597581 2.150696 41 H 4.924928 7.180514 6.337261 9.863892 6.984230 42 H 7.639948 10.041078 9.638726 13.993009 10.647197 43 H 6.488301 8.720040 8.631039 13.624676 9.850636 44 H 3.342953 5.069691 4.941452 9.816863 6.063091 45 H 2.571672 3.923344 3.505837 8.053083 4.429522 46 H 2.756887 4.791194 4.174098 8.553874 5.068595 47 H 2.695076 4.494735 4.395835 9.426901 5.581208 48 H 3.437677 5.711748 5.399164 10.229294 6.520983 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086635 9.048510 7.955375 6.740419 27 C 8.739096 9.657157 9.422638 8.215975 7.123601 28 C 10.121005 11.043044 10.790862 9.565854 8.493956 29 C 10.854805 11.875920 11.752471 10.585764 9.433731 30 C 10.305457 11.423958 11.461804 10.391248 9.153573 31 C 8.942500 10.082152 10.175666 9.154068 7.887095 32 H 8.053766 8.509297 8.218785 7.431189 6.914265 33 H 9.089969 10.064607 10.129394 9.234885 8.168272 34 H 5.155056 6.041612 5.872904 4.756726 3.573811 35 H 6.798204 8.069748 8.394606 7.545757 6.169692 36 H 2.924850 4.245391 5.261185 5.279995 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326805 9.130200 8.762011 7.500271 6.509153 42 H 11.934105 12.945621 12.796052 11.609974 10.478168 43 H 11.013435 12.183991 12.307539 11.286113 10.016420 44 H 7.009675 8.170453 8.489845 7.732972 6.498114 45 H 5.364830 6.456166 6.741691 6.029245 4.846753 46 H 6.425391 7.411058 7.280347 6.125272 4.893877 47 H 6.780567 7.934226 8.075912 7.110737 5.798483 48 H 7.825674 8.926516 8.915923 7.805351 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533403 5.463440 6.245010 7.015333 7.070312 33 H 3.044889 3.539246 3.907275 3.884224 3.429558 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022196 4.969735 5.021722 4.065982 36 H 7.287373 8.326562 9.605331 10.008499 9.167043 37 H 8.326581 9.166232 10.530199 11.147910 10.474843 38 H 10.060565 10.676099 12.062220 12.863702 12.365128 39 H 8.191988 8.270359 9.572107 10.686444 10.632210 40 H 5.930941 6.198317 7.549140 8.540854 8.353775 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746510 3.990519 4.917613 4.969257 4.035047 45 H 3.457249 4.471188 5.688345 6.113790 5.417554 46 H 3.347456 3.694214 4.800319 5.516622 5.289994 47 H 4.007620 4.731007 5.656730 5.990202 5.435520 48 H 2.667862 3.178200 3.938751 4.281075 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376311 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966573 4.925397 0.000000 35 H 2.796665 7.125224 4.720285 3.515150 0.000000 36 H 7.805771 8.861825 8.518073 5.285652 5.201920 37 H 9.093321 8.518720 9.255015 5.684079 6.805461 38 H 11.009713 9.277829 10.904888 7.065650 8.938845 39 H 9.467693 7.466583 9.520824 5.037308 8.088516 40 H 7.143586 6.520170 7.581380 2.783068 5.628324 41 H 3.371842 5.124886 4.128266 3.185748 4.516327 42 H 3.388286 7.773729 4.646239 6.937073 6.028481 43 H 2.134549 7.863570 3.942383 6.556769 4.534119 44 H 2.799706 5.165081 2.694306 3.631151 2.580012 45 H 4.099137 4.604480 3.798624 2.526103 3.094587 46 H 4.288494 7.319816 6.177241 2.624038 3.062932 47 H 4.442082 8.545880 6.759359 3.893940 2.514808 48 H 3.111721 7.776600 5.647145 3.725486 2.483793 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257287 8.866618 10.172124 7.449932 5.536346 42 H 11.070710 12.230995 13.937745 11.671648 9.565964 43 H 9.655842 11.097116 13.091944 11.581330 9.260927 44 H 5.955718 7.009138 8.973054 8.261387 6.070428 45 H 4.829071 5.474643 7.277611 6.601008 4.538311 46 H 5.804391 6.861021 8.438271 6.353406 4.009257 47 H 5.388506 6.968864 8.867513 7.527505 5.133023 48 H 6.710703 8.105457 9.918222 8.070862 5.680697 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484841 5.966569 4.506736 0.000000 45 H 4.552398 7.169212 6.066718 1.778070 0.000000 46 H 3.522698 6.479630 6.126791 4.755427 4.377637 47 H 4.895983 6.910685 6.020172 4.915372 4.848561 48 H 3.518283 5.183623 4.622047 4.442281 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8918016459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000041 0.000008 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3087 1622. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000088 -0.000003009 -0.000001310 2 9 -0.000000934 -0.000001306 -0.000000232 3 9 0.000001050 0.000002943 0.000000906 4 8 0.000000393 0.000000858 0.000000305 5 7 -0.000001857 0.000000679 0.000000731 6 7 -0.000002006 0.000001379 0.000001254 7 7 -0.000002989 0.000001955 0.000001677 8 7 0.000000548 -0.000000767 -0.000000514 9 7 0.000001272 0.000001255 0.000000118 10 6 -0.000002607 0.000002285 0.000001718 11 6 -0.000002631 0.000001417 0.000001182 12 6 -0.000001433 -0.000000437 0.000000301 13 6 -0.000000126 0.000000225 0.000000021 14 6 0.000000524 -0.000001126 -0.000000587 15 6 0.000001830 -0.000000829 -0.000000915 16 6 0.000000446 -0.000001589 -0.000000749 17 6 0.000000119 -0.000002616 -0.000001045 18 6 0.000000474 -0.000001520 -0.000000822 19 6 0.000001100 0.000000810 0.000000004 20 6 0.000000639 -0.000000924 -0.000000531 21 6 0.000000169 -0.000001490 -0.000000656 22 6 0.000000525 -0.000000938 -0.000000504 23 6 0.000000954 0.000000199 -0.000000194 24 6 0.000001339 0.000000719 0.000000043 25 6 0.000001208 0.000000207 -0.000000264 26 6 -0.000000052 0.000000347 0.000000165 27 6 0.000000553 0.000001468 0.000000419 28 6 0.000000486 0.000001789 0.000000639 29 6 0.000000071 0.000001207 0.000000439 30 6 -0.000000388 0.000000061 0.000000156 31 6 -0.000000571 -0.000000322 0.000000019 32 1 -0.000002805 0.000002934 0.000001997 33 1 -0.000002561 0.000000788 0.000001048 34 1 0.000000562 0.000000566 0.000000074 35 1 0.000000130 -0.000001731 -0.000000774 36 1 0.000000061 -0.000003313 -0.000001348 37 1 -0.000000286 -0.000002254 -0.000000877 38 1 0.000000059 -0.000001297 -0.000000554 39 1 0.000001822 0.000001585 0.000000144 40 1 0.000001496 0.000000582 -0.000000216 41 1 0.000000873 0.000002047 0.000000607 42 1 0.000000129 0.000001518 0.000000609 43 1 -0.000000804 -0.000000450 0.000000053 44 1 -0.000001862 -0.000000891 0.000000090 45 1 -0.000001474 -0.000000558 0.000000214 46 1 0.000002238 -0.000000206 -0.000000692 47 1 0.000002254 -0.000001628 -0.000001345 48 1 0.000001970 -0.000000622 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000046 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 1.96D-11 DEPred=-1.59D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.98901126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 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-0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.898893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947537 6.664975 2 9 0 -2.011434 10.803162 2.889714 3 9 0 2.350525 9.529333 -0.057318 4 8 0 1.107023 8.410683 4.442314 5 7 0 1.134138 11.170772 5.057471 6 7 0 2.182764 10.901519 5.860786 7 7 0 2.701590 12.555788 4.412615 8 7 0 -0.483077 7.355950 6.490681 9 7 0 3.712702 4.224896 12.039295 10 6 0 3.095461 11.756193 5.439156 11 6 0 1.462061 12.153113 4.199053 12 6 0 -0.086755 10.392970 5.137945 13 6 0 -0.044986 9.172823 4.182739 14 6 0 -1.330252 8.307987 4.366147 15 6 0 -1.303604 7.079406 3.446991 16 6 0 -1.463267 7.860870 5.798778 17 6 0 -2.194697 7.255980 8.035858 18 6 0 -0.876005 7.013151 7.769686 19 6 0 2.938082 4.698202 11.320446 20 6 0 0.107469 6.424421 8.696818 21 6 0 -0.142996 6.371968 10.074298 22 6 0 0.779601 5.803752 10.938389 23 6 0 1.975764 5.285698 10.427637 24 6 0 2.242400 5.340193 9.055298 25 6 0 1.310168 5.907498 8.199262 26 6 0 0.061126 9.664451 2.744142 27 6 0 1.175342 9.353114 1.965872 28 6 0 1.265915 9.842403 0.671861 29 6 0 0.286741 10.640928 0.103435 30 6 0 -0.829753 10.957567 0.870872 31 6 0 -0.920159 10.467489 2.162851 32 1 0 4.075917 11.808997 5.890722 33 1 0 0.774324 12.537262 3.458025 34 1 0 0.973661 7.975163 5.303821 35 1 0 -2.195495 8.928290 4.118794 36 1 0 -2.751210 7.051492 8.938420 37 1 0 -1.057089 6.792513 10.479358 38 1 0 0.584393 5.766277 12.004022 39 1 0 3.171386 4.937436 8.667831 40 1 0 1.505805 5.947196 7.133998 41 1 0 1.965635 8.736289 2.373689 42 1 0 0.400120 11.002530 -0.911410 43 1 0 -1.629010 11.578385 0.483642 44 1 0 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6.252911 9.556499 5.014804 5.939489 18 C 2.539531 6.282317 8.831967 4.117875 5.355613 19 C 8.188708 11.525862 12.374916 8.027702 9.185490 20 C 3.984514 7.575327 9.555452 4.800536 6.068504 21 C 4.696659 8.645507 10.901203 6.118672 7.058905 22 C 6.071681 9.877508 11.715516 7.007303 7.969680 23 C 6.755360 10.156793 11.317383 6.807668 8.011311 24 C 6.293536 9.271115 10.029973 5.656555 7.155873 25 C 4.977568 7.949331 9.075855 4.519055 6.132201 26 C 5.240836 2.369252 3.620467 2.355763 2.961731 27 C 6.417438 3.621003 2.346359 2.650586 3.586582 28 C 7.575756 4.072216 1.343909 4.036258 4.584267 29 C 7.801878 3.615422 2.349614 4.946991 5.053839 30 C 6.868979 2.344341 3.607707 4.795093 4.629248 31 C 5.549116 1.353472 4.062838 3.679113 3.618505 32 H 8.065817 6.861020 6.599471 4.739279 3.123412 33 H 6.731870 3.330244 4.887707 4.255370 2.134242 34 H 4.165477 4.768258 5.749174 0.974504 3.209106 35 H 2.834441 2.249369 6.202214 3.358453 4.122657 36 H 2.452820 7.156057 10.634410 6.078514 6.864850 37 H 4.417724 8.637059 11.407171 6.614209 7.305305 38 H 6.771091 10.732155 12.757575 8.027793 8.818467 39 H 7.120634 9.729080 9.893813 5.846369 7.485957 40 H 4.918537 7.346110 8.078383 3.670553 5.633458 41 H 6.582492 4.511687 2.585895 2.263281 3.717631 42 H 8.834336 4.505982 2.589182 5.989970 6.016198 43 H 7.291885 2.556638 4.508652 5.761188 5.359202 44 H 4.094728 2.295674 6.138695 3.359559 2.079118 45 H 3.531316 3.836655 6.740427 2.705850 2.048158 46 H 4.207402 4.672450 5.544586 2.582479 5.136193 47 H 3.481077 4.401196 6.593684 3.918620 5.940824 48 H 4.619248 3.528189 4.881582 3.307363 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480462 6.441955 0.000000 9 N 9.224531 11.339857 7.628576 0.000000 10 C 1.319566 1.359512 5.768343 10.033108 0.000000 11 C 2.201648 1.320678 5.661086 11.375034 2.088874 12 C 2.435537 3.602604 3.348202 10.005481 3.474997 13 C 3.281327 4.363597 2.969772 10.016370 4.256148 14 C 4.615369 5.856767 2.477443 10.048891 5.712128 15 C 5.708740 6.853085 3.164457 10.350808 6.722562 16 C 4.747940 6.427265 1.301709 8.885663 6.007068 17 C 6.097792 8.074001 2.308075 7.753215 7.414888 18 C 5.302770 7.402022 1.381215 6.860040 6.610624 19 C 8.298164 10.464975 6.488034 1.157928 9.188557 20 C 5.691601 7.916913 2.466481 5.385886 6.925911 21 C 6.609060 8.853584 3.731780 4.830894 7.807818 22 C 7.330631 9.584872 4.877066 3.508256 8.428305 23 C 7.241300 9.463695 5.082466 2.596092 8.246573 24 C 6.413798 8.592449 4.250736 3.508548 7.414125 25 C 5.583022 7.776536 2.869318 4.832098 6.709150 26 C 3.968016 4.256252 4.434173 11.372011 4.565706 27 C 4.310778 4.309652 5.216601 11.584933 4.639542 28 C 5.374688 4.839097 6.565066 12.913624 5.453158 29 C 6.067116 5.297850 7.223615 13.977390 6.132099 30 C 5.829034 5.250584 6.683868 13.809288 6.075716 31 C 4.846776 4.747578 5.348162 12.568911 5.340425 32 H 2.099629 2.152039 6.401095 9.770131 1.080738 33 H 3.229956 2.150799 6.133845 12.303157 3.150020 34 H 3.214918 4.976154 1.978421 8.181287 4.337804 35 H 5.108554 6.101353 3.321217 10.943630 6.142850 36 H 6.974141 8.972916 3.350902 7.706310 8.280255 37 H 6.979383 9.173243 4.068967 5.637106 8.202770 38 H 8.164855 10.402377 5.836393 3.487609 9.234827 39 H 6.665370 8.738813 4.893290 3.488196 7.544903 40 H 5.159909 7.246331 2.520734 5.647889 6.256513 41 H 4.110378 4.391744 4.985093 10.808739 4.448979 42 H 7.003618 6.004549 8.298707 14.987671 6.939925 43 H 6.625817 5.928427 7.431463 14.701727 6.849041 44 H 3.264254 3.971079 4.035025 10.905893 4.128826 45 H 2.521543 4.196621 2.733654 9.136802 3.756207 46 H 5.583370 6.871573 2.968409 9.613063 6.584727 47 H 6.623829 7.853605 3.464576 10.531427 7.699822 48 H 6.029619 6.830795 4.169454 11.308848 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827264 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956859 2.518793 1.506664 2.483360 17 C 7.216291 4.762566 4.810620 3.914175 4.677919 18 C 6.680956 4.355703 4.268601 3.669743 4.344297 19 C 10.414824 8.933272 8.936878 8.922527 9.254908 20 C 7.408286 5.334105 5.287140 4.936554 5.475473 21 C 8.397401 6.367040 6.524175 6.143348 6.765254 22 C 9.284330 7.446922 7.594036 7.342822 7.879598 23 C 9.285501 7.636692 7.628363 7.536951 7.918400 24 C 8.402852 6.804497 6.607800 6.599983 6.859454 25 C 7.418385 5.607362 5.350817 5.237073 5.548806 26 C 3.205124 2.506571 1.523981 2.531171 3.006483 27 C 3.592952 3.568786 2.536968 3.623757 3.675410 28 C 4.221248 4.698802 3.806976 4.768885 4.683794 29 C 4.521301 5.054430 4.348114 5.121328 5.137413 30 C 4.214087 4.367920 3.843129 4.414490 4.679857 31 C 3.558430 3.090518 2.553828 3.112257 3.643509 32 H 3.132476 4.460902 5.181551 6.618766 7.568362 33 H 1.081515 2.856847 3.537787 4.810478 5.840043 34 H 4.349059 2.645333 1.931024 2.509585 3.071829 35 H 4.876847 2.762380 2.165311 1.092980 2.159899 36 H 8.138783 5.719127 5.868576 4.950109 5.679096 37 H 8.632750 6.514256 6.807175 6.304175 7.042532 38 H 10.123216 8.306609 8.554130 8.274254 8.860678 39 H 8.657815 7.269004 6.956982 7.080243 7.202133 40 H 6.865073 5.126928 4.638917 4.612760 4.771655 41 H 3.906434 3.820733 2.739676 3.875075 3.819053 42 H 5.344941 6.099451 5.431050 6.173116 6.106492 43 H 4.867167 5.044432 4.688196 5.085135 5.397049 44 H 2.736016 1.091208 2.188963 2.810532 4.234354 45 H 3.312019 1.091441 2.178587 2.765481 4.189008 46 H 6.001455 4.198233 2.769888 2.164881 1.091995 47 H 6.785704 4.710392 3.502151 2.169638 1.092015 48 H 5.788088 4.239786 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758792 10.319568 6.777483 27 C 4.886739 7.252577 6.585416 10.596391 7.417764 28 C 6.136789 8.537791 7.935465 11.943672 8.799120 29 C 6.574814 8.974338 8.560616 12.967919 9.573781 30 C 5.854497 8.179355 7.946961 12.750287 9.092482 31 C 4.506595 6.813990 6.585666 11.490529 7.752106 32 H 6.802847 8.040658 7.145080 9.018868 7.253717 33 H 5.688109 7.593654 7.199292 11.311515 8.078147 34 H 2.489310 4.244968 3.229121 7.127215 3.829819 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818111 2.734894 2.724664 4.588568 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879616 4.636445 2.673580 3.405811 40 H 3.776288 4.027405 2.685773 4.597581 2.150696 41 H 4.924933 7.180519 6.337263 9.863886 6.984230 42 H 7.639951 10.041082 9.638727 13.993002 10.647195 43 H 6.488301 8.720043 8.631037 13.624667 9.850632 44 H 3.342958 5.069704 4.941452 9.816848 6.063086 45 H 2.571673 3.923352 3.505833 8.053067 4.429512 46 H 2.756883 4.791185 4.174098 8.553885 5.068600 47 H 2.695081 4.494738 4.395850 9.426929 5.581229 48 H 3.437678 5.711748 5.399168 10.229302 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086632 9.048503 7.955366 6.740410 27 C 8.739097 9.657155 9.422633 8.215967 7.123595 28 C 10.121006 11.043043 10.790858 9.565847 8.493951 29 C 10.854805 11.875917 11.752465 10.585757 9.433725 30 C 10.305455 11.423954 11.461797 10.391239 9.153565 31 C 8.942498 10.082148 10.175659 9.154058 7.887087 32 H 8.053746 8.509266 8.218739 7.431134 6.914218 33 H 9.089961 10.064593 10.129370 9.234853 8.168245 34 H 5.155056 6.041609 5.872898 4.756716 3.573801 35 H 6.798203 8.069747 8.394604 7.545756 6.169690 36 H 2.924851 4.245392 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130199 8.762007 7.500265 6.509147 42 H 11.934105 12.945618 12.796047 11.609967 10.478162 43 H 11.013432 12.183986 12.307532 11.286104 10.016412 44 H 7.009674 8.170448 8.489833 7.732955 6.498099 45 H 5.364825 6.456157 6.741676 6.029225 4.846733 46 H 6.425394 7.411063 7.280357 6.125285 4.893889 47 H 6.780585 7.934247 8.075938 7.110767 5.798512 48 H 7.825679 8.926522 8.915931 7.805360 6.523533 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533407 5.463437 6.245007 7.015335 7.070320 33 H 3.044885 3.539228 3.907255 3.884211 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287377 8.326566 9.605336 10.008504 9.167047 37 H 8.326583 9.166235 10.530203 11.147912 10.474844 38 H 10.060564 10.676099 12.062220 12.863700 12.365126 39 H 8.191976 8.270348 9.572097 10.686434 10.632199 40 H 5.930929 6.198307 7.549132 8.540846 8.353766 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990511 4.917604 4.969248 4.035041 45 H 3.457249 4.471186 5.688341 6.113787 5.417552 46 H 3.347463 3.694231 4.800336 5.516634 5.290000 47 H 4.007618 4.731014 5.656736 5.990201 5.435513 48 H 2.667857 3.178202 3.938756 4.281077 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376319 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966561 4.925388 0.000000 35 H 2.796664 7.125224 4.720288 3.515152 0.000000 36 H 7.805775 8.861828 8.518087 5.285655 5.201922 37 H 9.093321 8.518712 9.255017 5.684082 6.805460 38 H 11.009711 9.277804 10.904878 7.065650 8.938844 39 H 9.467682 7.466516 9.520784 5.037295 8.088514 40 H 7.143575 6.520117 7.581347 2.783052 5.628322 41 H 3.371842 5.124875 4.128244 3.185749 4.516333 42 H 3.388286 7.773730 4.646224 6.937074 6.028486 43 H 2.134549 7.863580 3.942387 6.556769 4.534119 44 H 2.799703 5.165080 2.694306 3.631149 2.580012 45 H 4.099136 4.604479 3.798624 2.526102 3.094583 46 H 4.288497 7.319823 6.177244 2.624051 3.062932 47 H 4.442073 8.545883 6.759355 3.893955 2.514804 48 H 3.111715 7.776596 5.647139 3.725488 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753692 4.298188 4.959725 2.479197 0.000000 41 H 8.257292 8.866623 10.172125 7.449922 5.536337 42 H 11.070715 12.230997 13.937743 11.671638 9.565957 43 H 9.655846 11.097117 13.091940 11.581318 9.260917 44 H 5.955734 7.009144 8.973052 8.261366 6.070408 45 H 4.829081 5.474645 7.277605 6.600984 4.538286 46 H 5.804379 6.861021 8.438275 6.353423 4.009273 47 H 5.388506 6.968875 8.867532 7.527539 5.133056 48 H 6.710702 8.105460 9.918228 8.070872 5.680705 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966559 4.506731 0.000000 45 H 4.552395 7.169207 6.066716 1.778070 0.000000 46 H 3.522720 6.479643 6.126795 4.755431 4.377640 47 H 4.895996 6.910686 6.020161 4.915372 4.848563 48 H 3.518289 5.183627 4.622043 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924291763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000022 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 967. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 71. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2201 1115. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 -0.000002897 -0.000001183 2 9 -0.000001040 -0.000001340 -0.000000301 3 9 0.000001005 0.000002847 0.000000891 4 8 0.000000438 0.000000815 0.000000226 5 7 -0.000002142 0.000000823 0.000000930 6 7 -0.000002069 0.000001400 0.000001115 7 7 -0.000002938 0.000002297 0.000001727 8 7 0.000000652 -0.000001026 -0.000000667 9 7 0.000001286 0.000001215 0.000000178 10 6 -0.000002609 0.000002224 0.000001630 11 6 -0.000002388 0.000001058 0.000001185 12 6 -0.000001433 -0.000000183 0.000000294 13 6 -0.000000062 -0.000000179 0.000000018 14 6 0.000000567 -0.000001101 -0.000000600 15 6 0.000001867 -0.000000880 -0.000000832 16 6 0.000000354 -0.000001452 -0.000000755 17 6 0.000000135 -0.000002650 -0.000001196 18 6 0.000000406 -0.000001478 -0.000000630 19 6 0.000001084 0.000000827 -0.000000090 20 6 0.000000621 -0.000000928 -0.000000545 21 6 0.000000230 -0.000001390 -0.000000586 22 6 0.000000317 -0.000000867 -0.000000484 23 6 0.000001016 0.000000168 -0.000000148 24 6 0.000001388 0.000000727 -0.000000104 25 6 0.000001253 0.000000098 -0.000000285 26 6 0.000000016 0.000000443 0.000000162 27 6 0.000000447 0.000001476 0.000000507 28 6 0.000000584 0.000001883 0.000000626 29 6 0.000000072 0.000001174 0.000000463 30 6 -0.000000475 0.000000125 0.000000169 31 6 -0.000000361 -0.000000217 0.000000057 32 1 -0.000002812 0.000002944 0.000001998 33 1 -0.000002573 0.000000802 0.000001085 34 1 0.000000458 0.000000579 0.000000055 35 1 0.000000108 -0.000001775 -0.000000739 36 1 0.000000026 -0.000003281 -0.000001373 37 1 -0.000000273 -0.000002262 -0.000000848 38 1 0.000000029 -0.000001269 -0.000000544 39 1 0.000001830 0.000001558 0.000000113 40 1 0.000001547 0.000000563 -0.000000196 41 1 0.000000840 0.000002017 0.000000579 42 1 0.000000109 0.000001485 0.000000566 43 1 -0.000000827 -0.000000468 0.000000020 44 1 -0.000001839 -0.000000909 0.000000186 45 1 -0.000001478 -0.000000566 0.000000162 46 1 0.000002266 -0.000000191 -0.000000736 47 1 0.000002309 -0.000001619 -0.000001299 48 1 0.000001946 -0.000000621 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003281 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000042 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= -4.55D-11 DEPred=-7.90D-12 R= 5.76D+00 Trust test= 5.76D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.44288892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 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2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 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0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13605 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-9.460365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947565 6.664984 2 9 0 -2.011432 10.803161 2.889709 3 9 0 2.350524 9.529320 -0.057319 4 8 0 1.107030 8.410696 4.442321 5 7 0 1.134127 11.170789 5.057470 6 7 0 2.182755 10.901545 5.860785 7 7 0 2.701571 12.555813 4.412609 8 7 0 -0.483074 7.355945 6.490681 9 7 0 3.712688 4.224858 12.039289 10 6 0 3.095447 11.756224 5.439152 11 6 0 1.462044 12.153128 4.199048 12 6 0 -0.086760 10.392978 5.137944 13 6 0 -0.044983 9.172829 4.182742 14 6 0 -1.330244 8.307987 4.366149 15 6 0 -1.303585 7.079401 3.446999 16 6 0 -1.463260 7.860875 5.798780 17 6 0 -2.194689 7.256003 8.035866 18 6 0 -0.876000 7.013156 7.769689 19 6 0 2.938072 4.698172 11.320441 20 6 0 0.107470 6.424417 8.696818 21 6 0 -0.142988 6.371975 10.074300 22 6 0 0.779604 5.803751 10.938390 23 6 0 1.975757 5.285677 10.427634 24 6 0 2.242387 5.340160 9.055293 25 6 0 1.310159 5.907474 8.199259 26 6 0 0.061129 9.664453 2.744143 27 6 0 1.175345 9.353113 1.965873 28 6 0 1.265917 9.842395 0.671860 29 6 0 0.286742 10.640918 0.103431 30 6 0 -0.829751 10.957560 0.870867 31 6 0 -0.920157 10.467488 2.162848 32 1 0 4.075902 11.809036 5.890718 33 1 0 0.774305 12.537272 3.458019 34 1 0 0.973665 7.975170 5.303824 35 1 0 -2.195490 8.928284 4.118790 36 1 0 -2.751200 7.051524 8.938431 37 1 0 -1.057073 6.792536 10.479363 38 1 0 0.584402 5.766285 12.004024 39 1 0 3.171365 4.937387 8.667823 40 1 0 1.505791 5.947162 7.133994 41 1 0 1.965638 8.736289 2.373692 42 1 0 0.400119 11.002514 -0.911416 43 1 0 -1.629010 11.578374 0.483635 44 1 0 -0.935054 11.038172 4.903733 45 1 0 -0.171278 10.052965 6.171623 46 1 0 -0.415666 6.478952 3.655594 47 1 0 -2.191459 6.465233 3.611234 48 1 0 -1.283125 7.386030 2.398825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828321 0.000000 3 F 8.713509 5.416116 0.000000 4 O 4.660491 4.226027 4.800454 0.000000 5 N 5.455276 3.837823 5.507733 2.827943 0.000000 6 N 5.987648 5.140835 6.077426 3.061627 1.348120 7 N 7.641789 5.253895 5.409543 4.441333 2.188839 8 N 2.555507 5.214037 7.458495 2.799412 4.384344 9 N 9.343822 12.639400 13.278582 9.056744 10.180409 10 C 7.260426 5.786899 5.977057 4.017467 2.082112 11 C 6.583992 3.949914 5.078428 3.767097 1.345142 12 C 4.072453 2.987838 5.803191 2.416292 1.449838 13 C 4.022169 2.863013 4.882996 1.405475 2.479375 14 C 2.842633 2.978219 5.882752 2.440626 3.840142 15 C 3.723294 3.831189 5.624487 2.928152 5.027476 16 C 1.734116 4.173756 7.184884 2.957816 4.272177 17 C 1.716956 6.252907 9.556494 5.014801 5.939479 18 C 2.539531 6.282320 8.831964 4.117876 5.355619 19 C 8.188708 11.525872 12.374919 8.027707 9.185521 20 C 3.984514 7.575333 9.555451 4.800539 6.068519 21 C 4.696659 8.645510 10.901199 6.118670 7.058911 22 C 6.071681 9.877512 11.715514 7.007302 7.969693 23 C 6.755360 10.156802 11.317385 6.807673 8.011339 24 C 6.293536 9.271127 10.029978 5.656566 7.155911 25 C 4.977568 7.949342 9.075859 4.519067 6.132236 26 C 5.240829 2.369252 3.620467 2.355764 2.961732 27 C 6.417431 3.621003 2.346359 2.650587 3.586589 28 C 7.575749 4.072216 1.343909 4.036259 4.584275 29 C 7.801871 3.615422 2.349614 4.946991 5.053843 30 C 6.868971 2.344340 3.607707 4.795093 4.629247 31 C 5.549108 1.353472 4.062838 3.679113 3.618501 32 H 8.065800 6.861012 6.599484 4.739280 3.123412 33 H 6.731847 3.330232 4.887724 4.255371 2.134242 34 H 4.165471 4.768259 5.749172 0.974504 3.209116 35 H 2.834439 2.249374 6.202207 3.358453 4.122657 36 H 2.452820 7.156051 10.634405 6.078510 6.864835 37 H 4.417723 8.637057 11.407163 6.614201 7.305298 38 H 6.771090 10.732158 12.757571 8.027790 8.818473 39 H 7.120634 9.729095 9.893823 5.846385 7.486006 40 H 4.918538 7.346124 8.078391 3.670574 5.633504 41 H 6.582486 4.511688 2.585895 2.263282 3.717643 42 H 8.834329 4.505982 2.589182 5.989970 6.016203 43 H 7.291878 2.556638 4.508652 5.761189 5.359200 44 H 4.094701 2.295673 6.138705 3.359560 2.079119 45 H 3.531295 3.836655 6.740431 2.705847 2.048157 46 H 4.207417 4.672455 5.544571 2.582474 5.136191 47 H 3.481096 4.401208 6.593673 3.918617 5.940824 48 H 4.619258 3.528199 4.881571 3.307364 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480480 6.441970 0.000000 9 N 9.224573 11.339904 7.628576 0.000000 10 C 1.319566 1.359512 5.768360 10.033158 0.000000 11 C 2.201648 1.320678 5.661099 11.375071 2.088874 12 C 2.435536 3.602604 3.348213 10.005501 3.474997 13 C 3.281327 4.363597 2.969777 10.016378 4.256148 14 C 4.615371 5.856767 2.477442 10.048889 5.712129 15 C 5.708741 6.853084 3.164446 10.350790 6.722561 16 C 4.747942 6.427265 1.301709 8.885663 6.007070 17 C 6.097785 8.073992 2.308075 7.753214 7.414880 18 C 5.302779 7.402030 1.381215 6.860040 6.610634 19 C 8.298204 10.465018 6.488033 1.157928 9.188603 20 C 5.691623 7.916933 2.466481 5.385886 6.925934 21 C 6.609069 8.853593 3.731780 4.830893 7.807829 22 C 7.330649 9.584890 4.877066 3.508256 8.428326 23 C 7.241335 9.463732 5.082466 2.596092 8.246614 24 C 6.413848 8.592498 4.250737 3.508548 7.414180 25 C 5.583067 7.776578 2.869319 4.832098 6.709197 26 C 3.968016 4.256250 4.434176 11.372018 4.565705 27 C 4.310784 4.309660 5.216601 11.584939 4.639548 28 C 5.374694 4.839105 6.565065 12.913630 5.453164 29 C 6.067118 5.297852 7.223616 13.977397 6.132100 30 C 5.829032 5.250579 6.683870 13.809296 6.075712 31 C 4.846773 4.747571 5.348166 12.568920 5.340419 32 H 2.099629 2.152039 6.401113 9.770189 1.080738 33 H 3.229956 2.150799 6.133856 12.303190 3.150019 34 H 3.214931 4.976165 1.978423 8.181294 4.337816 35 H 5.108556 6.101353 3.321218 10.943632 6.142851 36 H 6.974129 8.972902 3.350902 7.706310 8.280243 37 H 6.979377 9.173237 4.068966 5.637105 8.202765 38 H 8.164865 10.402388 5.836392 3.487609 9.234839 39 H 6.665432 8.738877 4.893290 3.488196 7.544973 40 H 5.159966 7.246385 2.520735 5.647888 6.256572 41 H 4.110389 4.391759 4.985092 10.808744 4.448992 42 H 7.003621 6.004554 8.298707 14.987678 6.939928 43 H 6.625813 5.928419 7.431466 14.701737 6.849035 44 H 3.264254 3.971080 4.035032 10.905911 4.128827 45 H 2.521543 4.196622 2.733667 9.136822 3.756207 46 H 5.583368 6.871570 2.968397 9.613042 6.584724 47 H 6.623828 7.853605 3.464558 10.531398 7.699821 48 H 6.029622 6.830796 4.169445 11.308833 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956857 2.518792 1.506664 2.483360 17 C 7.216281 4.762555 4.810616 3.914174 4.677922 18 C 6.680961 4.355706 4.268602 3.669742 4.344291 19 C 10.414858 8.933291 8.936885 8.922526 9.254890 20 C 7.408302 5.334115 5.287144 4.936553 5.475462 21 C 8.397407 6.367043 6.524174 6.143347 6.765246 22 C 9.284344 7.446929 7.594038 7.342820 7.879588 23 C 9.285531 7.636709 7.628370 7.536950 7.918384 24 C 8.402892 6.804522 6.607811 6.599982 6.859435 25 C 7.418420 5.607386 5.350828 5.237072 5.548788 26 C 3.205123 2.506572 1.523981 2.531170 3.006484 27 C 3.592959 3.568791 2.536968 3.623753 3.675404 28 C 4.221257 4.698807 3.806976 4.768881 4.683788 29 C 4.521305 5.054434 4.348115 5.121325 5.137410 30 C 4.214084 4.367921 3.843129 4.414490 4.679860 31 C 3.558423 3.090518 2.553829 3.112258 3.643513 32 H 3.132475 4.460902 5.181551 6.618767 7.568361 33 H 1.081515 2.856847 3.537786 4.810475 5.840042 34 H 4.349067 2.645338 1.931025 2.509581 3.071819 35 H 4.876846 2.762381 2.165312 1.092980 2.159899 36 H 8.138768 5.719113 5.868571 4.950109 5.679101 37 H 8.632743 6.514249 6.807170 6.304173 7.042528 38 H 10.123224 8.306612 8.554129 8.274253 8.860669 39 H 8.657866 7.269036 6.956997 7.080242 7.202111 40 H 6.865117 5.126959 4.638934 4.612760 4.771634 41 H 3.906447 3.820739 2.739676 3.875070 3.819042 42 H 5.344946 6.099455 5.431050 6.173113 6.106488 43 H 4.867161 5.044433 4.688196 5.085136 5.397053 44 H 2.736017 1.091208 2.188964 2.810531 4.234354 45 H 3.312020 1.091441 2.178587 2.765482 4.189007 46 H 6.001451 4.198231 2.769885 2.164881 1.091995 47 H 6.785703 4.710391 3.502150 2.169638 1.092015 48 H 5.788090 4.239788 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758793 10.319575 6.777486 27 C 4.886736 7.252573 6.585415 10.596396 7.417765 28 C 6.136786 8.537787 7.935463 11.943677 8.799121 29 C 6.574812 8.974334 8.560615 12.967925 9.573783 30 C 5.854496 8.179351 7.946961 12.750295 9.092485 31 C 4.506595 6.813986 6.585667 11.490537 7.752109 32 H 6.802849 8.040652 7.145091 9.018921 7.253742 33 H 5.688106 7.593642 7.199295 11.311545 8.078160 34 H 2.489307 4.244964 3.229120 7.127221 3.829822 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936603 37 H 4.818110 2.734894 2.724664 4.588568 2.160819 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636445 2.673580 3.405811 40 H 3.776288 4.027404 2.685774 4.597580 2.150696 41 H 4.924929 7.180514 6.337261 9.863890 6.984230 42 H 7.639949 10.041077 9.638726 13.993008 10.647196 43 H 6.488301 8.720039 8.631038 13.624676 9.850635 44 H 3.342952 5.069688 4.941451 9.816865 6.063092 45 H 2.571671 3.923340 3.505836 8.053086 4.429523 46 H 2.756885 4.791192 4.174094 8.553865 5.068588 47 H 2.695079 4.494741 4.395839 9.426901 5.581211 48 H 3.437677 5.711750 5.399163 10.229287 6.520980 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086633 9.048509 7.955376 6.740420 27 C 8.739094 9.657155 9.422638 8.215975 7.123602 28 C 10.121003 11.043042 10.790861 9.565855 8.493957 29 C 10.854804 11.875918 11.752470 10.585765 9.433732 30 C 10.305455 11.423957 11.461803 10.391249 9.153574 31 C 8.942499 10.082150 10.175666 9.154069 7.887096 32 H 8.053758 8.509290 8.218785 7.431196 6.914270 33 H 9.089966 10.064605 10.129395 9.234888 8.168275 34 H 5.155054 6.041610 5.872903 4.756727 3.573813 35 H 6.798204 8.069748 8.394606 7.545757 6.169692 36 H 2.924851 4.245392 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326803 9.130197 8.762010 7.500272 6.509154 42 H 11.934103 12.945619 12.796051 11.609974 10.478168 43 H 11.013433 12.183989 12.307539 11.286114 10.016421 44 H 7.009673 8.170453 8.489847 7.732976 6.498118 45 H 5.364828 6.456165 6.741693 6.029251 4.846758 46 H 6.425386 7.411051 7.280339 6.125263 4.893869 47 H 6.780572 7.934229 8.075913 7.110736 5.798483 48 H 7.825672 8.926513 8.915917 7.805344 6.523518 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533405 5.463442 6.245012 7.015335 7.070315 33 H 3.044885 3.539237 3.907266 3.884217 3.429554 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742978 4.022196 4.969735 5.021722 4.065981 36 H 7.287372 8.326562 9.605331 10.008499 9.167042 37 H 8.326578 9.166229 10.530196 11.147907 10.474841 38 H 10.060563 10.676096 12.062217 12.863699 12.365126 39 H 8.191990 8.270360 9.572109 10.686445 10.632212 40 H 5.930943 6.198319 7.549143 8.540857 8.353777 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990518 4.917612 4.969255 4.035046 45 H 3.457249 4.471188 5.688345 6.113790 5.417554 46 H 3.347461 3.694222 4.800327 5.516629 5.290000 47 H 4.007619 4.731008 5.656730 5.990201 5.435518 48 H 2.667860 3.178197 3.938750 4.281075 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376313 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966573 4.925395 0.000000 35 H 2.796664 7.125225 4.720285 3.515150 0.000000 36 H 7.805770 8.861817 8.518070 5.285651 5.201921 37 H 9.093318 8.518707 9.255009 5.684076 6.805461 38 H 11.009711 9.277819 10.904885 7.065648 8.938845 39 H 9.467695 7.466596 9.520829 5.037310 8.088516 40 H 7.143588 6.520182 7.581385 2.783073 5.628323 41 H 3.371842 5.124887 4.128258 3.185748 4.516328 42 H 3.388286 7.773731 4.646231 6.937073 6.028481 43 H 2.134549 7.863573 3.942381 6.556769 4.534118 44 H 2.799706 5.165080 2.694308 3.631152 2.580012 45 H 4.099137 4.604479 3.798625 2.526104 3.094587 46 H 4.288499 7.319820 6.177241 2.624037 3.062932 47 H 4.442080 8.545882 6.759355 3.893942 2.514806 48 H 3.111722 7.776598 5.647141 3.725481 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257287 8.866615 10.172121 7.449934 5.536349 42 H 11.070710 12.230992 13.937742 11.671649 9.565966 43 H 9.655840 11.097114 13.091942 11.581332 9.260928 44 H 5.955714 7.009134 8.973052 8.261393 6.070434 45 H 4.829065 5.474637 7.277608 6.601016 4.538318 46 H 5.804388 6.861017 8.438265 6.353397 4.009247 47 H 5.388513 6.968870 8.867517 7.527502 5.133020 48 H 6.710707 8.105457 9.918220 8.070853 5.680688 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484840 5.966567 4.506736 0.000000 45 H 4.552398 7.169211 6.066718 1.778070 0.000000 46 H 3.522705 6.479637 6.126797 4.755429 4.377637 47 H 4.895984 6.910684 6.020169 4.915372 4.848562 48 H 3.518279 5.183624 4.622049 4.442281 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919344129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000023 0.000007 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2559. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3305 1966. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000042 -0.000003031 -0.000001300 2 9 -0.000000931 -0.000001308 -0.000000224 3 9 0.000001078 0.000002940 0.000000896 4 8 0.000000410 0.000000811 0.000000268 5 7 -0.000001768 0.000000698 0.000000800 6 7 -0.000002087 0.000001373 0.000001104 7 7 -0.000002876 0.000002052 0.000001624 8 7 0.000000536 -0.000000715 -0.000000334 9 7 0.000001264 0.000001293 0.000000107 10 6 -0.000002642 0.000002222 0.000001787 11 6 -0.000002722 0.000001317 0.000001286 12 6 -0.000001475 -0.000000381 0.000000322 13 6 -0.000000108 0.000000236 0.000000003 14 6 0.000000542 -0.000001126 -0.000000647 15 6 0.000001873 -0.000000825 -0.000000877 16 6 0.000000556 -0.000001664 -0.000000708 17 6 0.000000206 -0.000002656 -0.000001077 18 6 0.000000538 -0.000001540 -0.000000926 19 6 0.000001295 0.000000666 0.000000188 20 6 0.000000628 -0.000000926 -0.000000579 21 6 0.000000154 -0.000001485 -0.000000749 22 6 0.000000361 -0.000000903 -0.000000447 23 6 0.000000902 0.000000246 -0.000000260 24 6 0.000001387 0.000000763 -0.000000102 25 6 0.000001090 0.000000274 -0.000000263 26 6 -0.000000089 0.000000349 0.000000191 27 6 0.000000567 0.000001472 0.000000397 28 6 0.000000440 0.000001791 0.000000660 29 6 0.000000095 0.000001199 0.000000441 30 6 -0.000000380 0.000000084 0.000000145 31 6 -0.000000579 -0.000000330 0.000000032 32 1 -0.000002781 0.000002935 0.000001982 33 1 -0.000002583 0.000000812 0.000001022 34 1 0.000000539 0.000000562 0.000000105 35 1 0.000000101 -0.000001697 -0.000000784 36 1 0.000000033 -0.000003309 -0.000001365 37 1 -0.000000288 -0.000002301 -0.000000872 38 1 0.000000058 -0.000001324 -0.000000530 39 1 0.000001861 0.000001602 0.000000153 40 1 0.000001521 0.000000594 -0.000000174 41 1 0.000000873 0.000002037 0.000000597 42 1 0.000000128 0.000001521 0.000000614 43 1 -0.000000797 -0.000000449 0.000000052 44 1 -0.000001859 -0.000000883 0.000000092 45 1 -0.000001459 -0.000000556 0.000000176 46 1 0.000002237 -0.000000199 -0.000000707 47 1 0.000002244 -0.000001636 -0.000001321 48 1 0.000001950 -0.000000606 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000536 RMS 0.000000087 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= 4.55D-12 DEPred=-9.46D-12 R=-4.81D-01 Trust test=-4.81D-01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.53378398D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 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0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.976957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963060 7.947508 6.664965 2 9 0 -2.011431 10.803169 2.889722 3 9 0 2.350516 9.529336 -0.057323 4 8 0 1.107018 8.410670 4.442306 5 7 0 1.134152 11.170758 5.057470 6 7 0 2.182781 10.901494 5.860777 7 7 0 2.701608 12.555771 4.412615 8 7 0 -0.483079 7.355955 6.490683 9 7 0 3.712709 4.224931 12.039308 10 6 0 3.095479 11.756168 5.439150 11 6 0 1.462075 12.153103 4.199057 12 6 0 -0.086745 10.392963 5.137946 13 6 0 -0.044987 9.172818 4.182738 14 6 0 -1.330257 8.307990 4.366147 15 6 0 -1.303620 7.079412 3.446986 16 6 0 -1.463270 7.860866 5.798776 17 6 0 -2.194706 7.255955 8.035849 18 6 0 -0.876009 7.013144 7.769683 19 6 0 2.938088 4.698230 11.320456 20 6 0 0.107467 6.424423 8.696818 21 6 0 -0.143009 6.371951 10.074295 22 6 0 0.779589 5.803744 10.938389 23 6 0 1.975767 5.285717 10.427644 24 6 0 2.242415 5.340231 9.055308 25 6 0 1.310180 5.907528 8.199269 26 6 0 0.061123 9.664451 2.744142 27 6 0 1.175337 9.353113 1.965868 28 6 0 1.265909 9.842406 0.671859 29 6 0 0.286737 10.640937 0.103438 30 6 0 -0.829755 10.957577 0.870878 31 6 0 -0.920160 10.467494 2.162855 32 1 0 4.075938 11.808964 5.890711 33 1 0 0.774337 12.537260 3.458034 34 1 0 0.973660 7.975157 5.303817 35 1 0 -2.195498 8.928299 4.118799 36 1 0 -2.751221 7.051455 8.938407 37 1 0 -1.057114 6.792474 10.479351 38 1 0 0.584372 5.766254 12.004020 39 1 0 3.171412 4.937495 8.667845 40 1 0 1.505827 5.947239 7.134007 41 1 0 1.965630 8.736284 2.373681 42 1 0 0.400114 11.002542 -0.911406 43 1 0 -1.629010 11.578398 0.483652 44 1 0 -0.935031 11.038170 4.903737 45 1 0 -0.171265 10.052949 6.171624 46 1 0 -0.415709 6.478947 3.655573 47 1 0 -2.191504 6.465256 3.611218 48 1 0 -1.283158 7.386050 2.398815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828338 0.000000 3 F 8.713520 5.416116 0.000000 4 O 4.660501 4.226026 4.800454 0.000000 5 N 5.455321 3.837831 5.507714 2.827941 0.000000 6 N 5.987690 5.140841 6.077406 3.061622 1.348120 7 N 7.641834 5.253908 5.409521 4.441335 2.188839 8 N 2.555507 5.214025 7.458500 2.799407 4.384319 9 N 9.343823 12.639380 13.278583 9.056737 10.180350 10 C 7.260469 5.786909 5.977036 4.017466 2.082111 11 C 6.584037 3.949927 5.078411 3.767100 1.345142 12 C 4.072496 2.987841 5.803181 2.416293 1.449839 13 C 4.022186 2.863011 4.882997 1.405476 2.479373 14 C 2.842632 2.978213 5.882760 2.440625 3.840141 15 C 3.723267 3.831176 5.624502 2.928154 5.027475 16 C 1.734116 4.173754 7.184891 2.957816 4.272180 17 C 1.716956 6.252915 9.556503 5.014809 5.939506 18 C 2.539531 6.282315 8.831971 4.117877 5.355614 19 C 8.188709 11.525853 12.374921 8.027701 9.185467 20 C 3.984514 7.575322 9.555456 4.800536 6.068495 21 C 4.696658 8.645506 10.901213 6.118680 7.058911 22 C 6.071681 9.877504 11.715526 7.007309 7.969678 23 C 6.755361 10.156785 11.317388 6.807667 8.011292 24 C 6.293536 9.271103 10.029972 5.656546 7.155837 25 C 4.977569 7.949320 9.075853 4.519045 6.132168 26 C 5.240842 2.369252 3.620467 2.355763 2.961729 27 C 6.417442 3.621003 2.346359 2.650587 3.586577 28 C 7.575760 4.072216 1.343909 4.036258 4.584262 29 C 7.801882 3.615422 2.349614 4.946991 5.053836 30 C 6.868984 2.344341 3.607707 4.795093 4.629247 31 C 5.549122 1.353472 4.062838 3.679113 3.618504 32 H 8.065842 6.861022 6.599462 4.739279 3.123412 33 H 6.731891 3.330248 4.887707 4.255374 2.134242 34 H 4.165483 4.768257 5.749176 0.974504 3.209098 35 H 2.834442 2.249367 6.202216 3.358453 4.122656 36 H 2.452820 7.156063 10.634415 6.078520 6.864871 37 H 4.417722 8.637063 11.407184 6.614222 7.305328 38 H 6.771090 10.732154 12.757588 8.027803 8.818474 39 H 7.120635 9.729064 9.893808 5.846353 7.485907 40 H 4.918539 7.346095 8.078375 3.670531 5.633409 41 H 6.582497 4.511687 2.585894 2.263282 3.717625 42 H 8.834340 4.505982 2.589182 5.989970 6.016194 43 H 7.291891 2.556638 4.508652 5.761188 5.359202 44 H 4.094755 2.295674 6.138690 3.359560 2.079118 45 H 3.531343 3.836654 6.740425 2.705851 2.048158 46 H 4.207387 4.672447 5.544590 2.582480 5.136193 47 H 3.481055 4.401190 6.593688 3.918621 5.940823 48 H 4.619236 3.528183 4.881586 3.307362 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480450 6.441947 0.000000 9 N 9.224501 11.339827 7.628577 0.000000 10 C 1.319566 1.359512 5.768334 10.033075 0.000000 11 C 2.201648 1.320678 5.661078 11.375008 2.088874 12 C 2.435537 3.602604 3.348193 10.005463 3.474997 13 C 3.281324 4.363599 2.969769 10.016365 4.256148 14 C 4.615368 5.856769 2.477445 10.048894 5.712128 15 C 5.708738 6.853086 3.164467 10.350826 6.722562 16 C 4.747942 6.427269 1.301709 8.885664 6.007071 17 C 6.097810 8.074018 2.308075 7.753215 7.414906 18 C 5.302771 7.402023 1.381215 6.860041 6.610626 19 C 8.298136 10.464948 6.488035 1.157928 9.188527 20 C 5.691592 7.916905 2.466481 5.385887 6.925902 21 C 6.609069 8.853592 3.731781 4.830894 7.807828 22 C 7.330631 9.584871 4.877067 3.508256 8.428306 23 C 7.241276 9.463672 5.082467 2.596092 8.246549 24 C 6.413753 8.592408 4.250736 3.508549 7.414079 25 C 5.582981 7.776500 2.869318 4.832099 6.709109 26 C 3.968013 4.256254 4.434171 11.372008 4.565705 27 C 4.310771 4.309651 5.216602 11.584934 4.639537 28 C 5.374681 4.839094 6.565067 12.913627 5.453152 29 C 6.067111 5.297849 7.223615 13.977389 6.132096 30 C 5.829032 5.250585 6.683866 13.809284 6.075715 31 C 4.846775 4.747580 5.348159 12.568906 5.340425 32 H 2.099629 2.152039 6.401085 9.770095 1.080738 33 H 3.229956 2.150800 6.133838 12.303134 3.150020 34 H 3.214907 4.976150 1.978421 8.181285 4.337796 35 H 5.108553 6.101354 3.321216 10.943630 6.142850 36 H 6.974166 8.972939 3.350902 7.706310 8.280280 37 H 6.979412 9.173269 4.068968 5.637106 8.202799 38 H 8.164866 10.402387 5.836394 3.487609 9.234839 39 H 6.665306 8.738754 4.893290 3.488196 7.544835 40 H 5.159847 7.246279 2.520733 5.647889 6.256452 41 H 4.110368 4.391742 4.985096 10.808744 4.448972 42 H 7.003612 6.004548 8.298707 14.987671 6.939921 43 H 6.625815 5.928428 7.431460 14.701722 6.849041 44 H 3.264254 3.971077 4.035017 10.905874 4.128825 45 H 2.521545 4.196621 2.733643 9.136782 3.756207 46 H 5.583368 6.871577 2.968422 9.613086 6.584729 47 H 6.623828 7.853607 3.464589 10.531452 7.699823 48 H 6.029616 6.830796 4.169462 11.308867 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551046 1.534591 0.000000 16 C 5.435076 2.956862 2.518794 1.506664 2.483359 17 C 7.216307 4.762580 4.810627 3.914175 4.677913 18 C 6.680957 4.355704 4.268602 3.669744 4.344301 19 C 10.414801 8.933255 8.936873 8.922530 9.254925 20 C 7.408278 5.334098 5.287139 4.936555 5.475482 21 C 8.397407 6.367044 6.524179 6.143350 6.765260 22 C 9.284328 7.446920 7.594039 7.342824 7.879607 23 C 9.285481 7.636677 7.628359 7.536953 7.918415 24 C 8.402817 6.804470 6.607789 6.599985 6.859474 25 C 7.418354 5.607338 5.350806 5.237074 5.548824 26 C 3.205127 2.506570 1.523981 2.531171 3.006483 27 C 3.592951 3.568784 2.536969 3.623759 3.675412 28 C 4.221247 4.698799 3.806976 4.768886 4.683796 29 C 4.521301 5.054428 4.348114 5.121328 5.137412 30 C 4.214089 4.367919 3.843128 4.414490 4.679855 31 C 3.558432 3.090517 2.553828 3.112256 3.643506 32 H 3.132476 4.460902 5.181551 6.618766 7.568362 33 H 1.081515 2.856847 3.537790 4.810480 5.840046 34 H 4.349055 2.645328 1.931024 2.509588 3.071837 35 H 4.876848 2.762379 2.165311 1.092980 2.159899 36 H 8.138803 5.719145 5.868584 4.950109 5.679087 37 H 8.632772 6.514273 6.807186 6.304177 7.042532 38 H 10.123223 8.306613 8.554136 8.274257 8.860685 39 H 8.657765 7.268969 6.956966 7.080244 7.202158 40 H 6.865027 5.126891 4.638898 4.612761 4.771680 41 H 3.906433 3.820731 2.739676 3.875077 3.819058 42 H 5.344940 6.099449 5.431050 6.173116 6.106492 43 H 4.867168 5.044431 4.688195 5.085135 5.397046 44 H 2.736013 1.091208 2.188963 2.810533 4.234354 45 H 3.312018 1.091441 2.178588 2.765482 4.189010 46 H 6.001458 4.198234 2.769888 2.164881 1.091995 47 H 6.785705 4.710392 3.502151 2.169638 1.092015 48 H 5.788089 4.239784 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227959 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487238 3.722136 1.400448 26 C 3.861021 6.236328 5.758793 10.319566 6.777483 27 C 4.886741 7.252582 6.585419 10.596393 7.417766 28 C 6.136791 8.537795 7.935467 11.943674 8.799122 29 C 6.574815 8.974342 8.560617 12.967919 9.573782 30 C 5.854497 8.179359 7.946961 12.750284 9.092480 31 C 4.506595 6.813994 6.585666 11.490524 7.752103 32 H 6.802849 8.040678 7.145082 9.018835 7.253708 33 H 5.688112 7.593668 7.199292 11.311493 8.078140 34 H 2.489312 4.244973 3.229123 7.127214 3.829820 35 H 2.120823 4.259110 4.328720 9.803624 5.703621 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734891 2.724664 4.588568 2.160818 38 H 6.861873 5.068419 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636446 2.673581 3.405811 40 H 3.776288 4.027407 2.685774 4.597581 2.150696 41 H 4.924935 7.180524 6.337267 9.863891 6.984234 42 H 7.639952 10.041085 9.638729 13.993002 10.647196 43 H 6.488301 8.720046 8.631037 13.624662 9.850629 44 H 3.342962 5.069720 4.941453 9.816831 6.063079 45 H 2.571677 3.923370 3.505834 8.053047 4.429503 46 H 2.756883 4.791178 4.174104 8.553908 5.068613 47 H 2.695081 4.494728 4.395855 9.426953 5.581242 48 H 3.437677 5.711742 5.399171 10.229319 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038244 9.086635 9.048501 7.955358 6.740402 27 C 8.739105 9.657162 9.422635 8.215962 7.123589 28 C 10.121013 11.043050 10.790859 9.565843 8.493946 29 C 10.854810 11.875922 11.752465 10.585751 9.433720 30 C 10.305458 11.423956 11.461794 10.391231 9.153558 31 C 8.942500 10.082148 10.175654 9.154049 7.887078 32 H 8.053758 8.509269 8.218713 7.431083 6.914175 33 H 9.089965 10.064591 10.129352 9.234823 8.168218 34 H 5.155064 6.041615 5.872896 4.756707 3.573791 35 H 6.798202 8.069746 8.394604 7.545755 6.169689 36 H 2.924848 4.245390 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326817 9.130209 8.762011 7.500262 6.509143 42 H 11.934110 12.945623 12.796047 11.609962 10.478158 43 H 11.013434 12.183986 12.307527 11.286095 10.016404 44 H 7.009677 8.170445 8.489818 7.732930 6.498076 45 H 5.364829 6.456155 6.741659 6.029196 4.846705 46 H 6.425403 7.411076 7.280377 6.125311 4.893913 47 H 6.780590 7.934257 8.075959 7.110797 5.798539 48 H 7.825684 8.926531 8.915946 7.805379 6.523549 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533405 5.463431 6.245000 7.015331 7.070318 33 H 3.044889 3.539231 3.907256 3.884213 3.429561 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742980 4.022202 4.969741 5.021727 4.065983 36 H 7.287382 8.326571 9.605340 10.008508 9.167052 37 H 8.326593 9.166248 10.530214 11.147922 10.474852 38 H 10.060570 10.676109 12.062230 12.863708 12.365130 39 H 8.191963 8.270338 9.572089 10.686424 10.632187 40 H 5.930914 6.198295 7.549122 8.540836 8.353754 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746503 3.990508 4.917599 4.969244 4.035038 45 H 3.457248 4.471185 5.688340 6.113785 5.417551 46 H 3.347463 3.694234 4.800339 5.516634 5.289999 47 H 4.007617 4.731016 5.656737 5.990201 5.435510 48 H 2.667856 3.178204 3.938757 4.281076 3.911006 31 32 33 34 35 31 C 0.000000 32 H 6.376319 0.000000 33 H 2.971993 4.165201 0.000000 34 H 4.434404 4.966554 4.925386 0.000000 35 H 2.796663 7.125224 4.720289 3.515154 0.000000 36 H 7.805780 8.861854 8.518105 5.285661 5.201921 37 H 9.093328 8.518745 9.255035 5.684095 6.805459 38 H 11.009714 9.277819 10.904883 7.065658 8.938843 39 H 9.467668 7.466440 9.520742 5.037280 8.088513 40 H 7.143561 6.520052 7.581308 2.783029 5.628321 41 H 3.371842 5.124867 4.128246 3.185752 4.516336 42 H 3.388286 7.773725 4.646225 6.937075 6.028487 43 H 2.134549 7.863579 3.942391 6.556769 4.534118 44 H 2.799701 5.165080 2.694303 3.631145 2.580012 45 H 4.099136 4.604480 3.798622 2.526096 3.094583 46 H 4.288495 7.319824 6.177248 2.624062 3.062932 47 H 4.442069 8.545884 6.759357 3.893963 2.514803 48 H 3.111711 7.776595 5.647141 3.725495 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304686 0.000000 38 H 4.709131 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753695 4.298188 4.959725 2.479196 0.000000 41 H 8.257297 8.866637 10.172138 7.449913 5.536325 42 H 11.070719 12.231007 13.937751 11.671630 9.565948 43 H 9.655850 11.097122 13.091942 11.581306 9.260906 44 H 5.955754 7.009159 8.973054 8.261333 6.070377 45 H 4.829103 5.474663 7.277609 6.600946 4.538246 46 H 5.804370 6.861023 8.438286 6.353454 4.009304 47 H 5.388493 6.968871 8.867538 7.527575 5.133092 48 H 6.710695 8.105460 9.918235 8.070895 5.680727 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484829 5.966555 4.506729 0.000000 45 H 4.552394 7.169206 6.066715 1.778070 0.000000 46 H 3.522726 6.479644 6.126793 4.755432 4.377643 47 H 4.896001 6.910686 6.020157 4.915371 4.848565 48 H 3.518293 5.183627 4.622039 4.442276 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925190922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000036 -0.000016 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1108 590. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000091 -0.000002908 -0.000001148 2 9 -0.000001107 -0.000001306 -0.000000319 3 9 0.000000928 0.000002854 0.000000958 4 8 0.000000406 0.000000961 0.000000181 5 7 -0.000002408 0.000000760 0.000001091 6 7 -0.000002097 0.000001597 0.000001241 7 7 -0.000002948 0.000002369 0.000001779 8 7 0.000000765 -0.000001053 -0.000000685 9 7 0.000001342 0.000001215 0.000000211 10 6 -0.000002517 0.000002088 0.000001469 11 6 -0.000002274 0.000000974 0.000001066 12 6 -0.000001166 0.000000023 0.000000228 13 6 -0.000000070 -0.000000496 0.000000110 14 6 0.000000615 -0.000000985 -0.000000594 15 6 0.000001783 -0.000000987 -0.000000899 16 6 0.000000233 -0.000001393 -0.000000750 17 6 0.000000172 -0.000002677 -0.000001204 18 6 0.000000372 -0.000001417 -0.000000646 19 6 0.000000995 0.000000844 -0.000000182 20 6 0.000000539 -0.000000906 -0.000000514 21 6 0.000000246 -0.000001406 -0.000000546 22 6 0.000000259 -0.000000834 -0.000000463 23 6 0.000001030 0.000000172 -0.000000083 24 6 0.000001379 0.000000759 -0.000000231 25 6 0.000001384 0.000000031 -0.000000273 26 6 0.000000099 0.000000438 0.000000106 27 6 0.000000368 0.000001466 0.000000603 28 6 0.000000724 0.000001904 0.000000431 29 6 0.000000045 0.000001171 0.000000551 30 6 -0.000000525 0.000000135 0.000000204 31 6 -0.000000320 -0.000000193 -0.000000089 32 1 -0.000002824 0.000002932 0.000002030 33 1 -0.000002606 0.000000862 0.000001105 34 1 0.000000444 0.000000530 0.000000054 35 1 0.000000131 -0.000001827 -0.000000703 36 1 0.000000008 -0.000003300 -0.000001378 37 1 -0.000000271 -0.000002269 -0.000000837 38 1 0.000000022 -0.000001265 -0.000000547 39 1 0.000001847 0.000001555 0.000000120 40 1 0.000001560 0.000000553 -0.000000198 41 1 0.000000841 0.000001991 0.000000602 42 1 0.000000133 0.000001491 0.000000550 43 1 -0.000000831 -0.000000465 0.000000033 44 1 -0.000001842 -0.000000958 0.000000250 45 1 -0.000001538 -0.000000610 0.000000154 46 1 0.000002285 -0.000000191 -0.000000723 47 1 0.000002345 -0.000001605 -0.000001302 48 1 0.000001953 -0.000000623 -0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000061 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= 4.18D-11 DEPred=-3.98D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.39796747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914007D-03 Quartic linear search produced a step of -0.81299. Iteration 1 RMS(Cart)= 0.00002953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.102555D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963038 7.947568 6.664982 2 9 0 -2.011432 10.803167 2.889718 3 9 0 2.350514 9.529326 -0.057325 4 8 0 1.107030 8.410694 4.442317 5 7 0 1.134132 11.170783 5.057470 6 7 0 2.182761 10.901534 5.860782 7 7 0 2.701582 12.555796 4.412601 8 7 0 -0.483076 7.355941 6.490680 9 7 0 3.712691 4.224877 12.039297 10 6 0 3.095455 11.756208 5.439146 11 6 0 1.462052 12.153118 4.199044 12 6 0 -0.086757 10.392975 5.137946 13 6 0 -0.044983 9.172827 4.182740 14 6 0 -1.330244 8.307984 4.366147 15 6 0 -1.303580 7.079398 3.446998 16 6 0 -1.463261 7.860873 5.798779 17 6 0 -2.194691 7.256003 8.035864 18 6 0 -0.876003 7.013154 7.769687 19 6 0 2.938073 4.698185 11.320447 20 6 0 0.107467 6.424416 8.696818 21 6 0 -0.143000 6.371961 10.074298 22 6 0 0.779594 5.803741 10.938390 23 6 0 1.975756 5.285685 10.427639 24 6 0 2.242394 5.340180 9.055300 25 6 0 1.310164 5.907489 8.199264 26 6 0 0.061126 9.664455 2.744143 27 6 0 1.175339 9.353113 1.965869 28 6 0 1.265909 9.842400 0.671857 29 6 0 0.286735 10.640928 0.103434 30 6 0 -0.829756 10.957570 0.870874 31 6 0 -0.920159 10.467493 2.162853 32 1 0 4.075913 11.809015 5.890709 33 1 0 0.774313 12.537263 3.458016 34 1 0 0.973664 7.975163 5.303818 35 1 0 -2.195491 8.928278 4.118785 36 1 0 -2.751204 7.051528 8.938429 37 1 0 -1.057092 6.792507 10.479358 38 1 0 0.584385 5.766265 12.004023 39 1 0 3.171379 4.937421 8.667832 40 1 0 1.505803 5.947187 7.134000 41 1 0 1.965632 8.736286 2.373684 42 1 0 0.400111 11.002528 -0.911412 43 1 0 -1.629013 11.578388 0.483645 44 1 0 -0.935051 11.038171 4.903739 45 1 0 -0.171272 10.052960 6.171624 46 1 0 -0.415657 6.478953 3.655592 47 1 0 -2.191451 6.465226 3.611236 48 1 0 -1.283124 7.386026 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828314 0.000000 3 F 8.713508 5.416116 0.000000 4 O 4.660491 4.226026 4.800455 0.000000 5 N 5.455274 3.837820 5.507730 2.827939 0.000000 6 N 5.987646 5.140831 6.077425 3.061622 1.348120 7 N 7.641787 5.253892 5.409530 4.441323 2.188839 8 N 2.555507 5.214035 7.458499 2.799416 4.384344 9 N 9.343824 12.639393 13.278590 9.056745 10.180397 10 C 7.260424 5.786896 5.977051 4.017458 2.082112 11 C 6.583990 3.949911 5.078418 3.767089 1.345142 12 C 4.072450 2.987835 5.803191 2.416291 1.449839 13 C 4.022167 2.863011 4.882997 1.405475 2.479373 14 C 2.842633 2.978220 5.882751 2.440625 3.840142 15 C 3.723297 3.831197 5.624485 2.928147 5.027473 16 C 1.734116 4.173753 7.184885 2.957817 4.272176 17 C 1.716956 6.252901 9.556495 5.014803 5.939478 18 C 2.539532 6.282316 8.831968 4.117879 5.355619 19 C 8.188709 11.525866 12.374928 8.027709 9.185511 20 C 3.984514 7.575329 9.555457 4.800542 6.068517 21 C 4.696658 8.645508 10.901209 6.118678 7.058918 22 C 6.071681 9.877510 11.715525 7.007309 7.969696 23 C 6.755361 10.156797 11.317394 6.807675 8.011331 24 C 6.293537 9.271119 10.029983 5.656564 7.155894 25 C 4.977570 7.949335 9.075863 4.519065 6.132220 26 C 5.240825 2.369252 3.620467 2.355764 2.961730 27 C 6.417429 3.621003 2.346359 2.650588 3.586588 28 C 7.575746 4.072216 1.343909 4.036260 4.584273 29 C 7.801867 3.615422 2.349614 4.946992 5.053840 30 C 6.868966 2.344341 3.607707 4.795094 4.629244 31 C 5.549103 1.353472 4.062838 3.679113 3.618499 32 H 8.065799 6.861009 6.599477 4.739271 3.123412 33 H 6.731845 3.330229 4.887711 4.255364 2.134242 34 H 4.165472 4.768258 5.749174 0.974504 3.209116 35 H 2.834438 2.249376 6.202203 3.358453 4.122662 36 H 2.452819 7.156043 10.634406 6.078513 6.864834 37 H 4.417722 8.637059 11.407176 6.614213 7.305316 38 H 6.771089 10.732157 12.757584 8.027799 8.818483 39 H 7.120637 9.729085 9.893825 5.846378 7.485980 40 H 4.918541 7.346115 8.078391 3.670564 5.633478 41 H 6.582485 4.511688 2.585894 2.263284 3.717644 42 H 8.834325 4.505982 2.589182 5.989971 6.016199 43 H 7.291872 2.556638 4.508652 5.761189 5.359196 44 H 4.094696 2.295670 6.138706 3.359559 2.079119 45 H 3.531295 3.836653 6.740431 2.705845 2.048157 46 H 4.207423 4.672460 5.544568 2.582467 5.136183 47 H 3.481099 4.401219 6.593671 3.918612 5.940822 48 H 4.619258 3.528209 4.881570 3.307362 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480479 6.441968 0.000000 9 N 9.224559 11.339887 7.628576 0.000000 10 C 1.319566 1.359512 5.768359 10.033141 0.000000 11 C 2.201648 1.320678 5.661098 11.375058 2.088874 12 C 2.435536 3.602604 3.348214 10.005492 3.474997 13 C 3.281325 4.363592 2.969779 10.016377 4.256144 14 C 4.615370 5.856764 2.477442 10.048889 5.712126 15 C 5.708735 6.853076 3.164443 10.350790 6.722553 16 C 4.747940 6.427263 1.301709 8.885663 6.007068 17 C 6.097784 8.073991 2.308075 7.753216 7.414880 18 C 5.302779 7.402029 1.381215 6.860041 6.610633 19 C 8.298191 10.465005 6.488034 1.157928 9.188589 20 C 5.691620 7.916930 2.466481 5.385886 6.925931 21 C 6.609079 8.853603 3.731781 4.830894 7.807839 22 C 7.330653 9.584895 4.877067 3.508256 8.428331 23 C 7.241326 9.463722 5.082466 2.596092 8.246603 24 C 6.413826 8.592475 4.250735 3.508549 7.414155 25 C 5.583047 7.776558 2.869317 4.832098 6.709175 26 C 3.968014 4.256243 4.434178 11.372019 4.565700 27 C 4.310783 4.309651 5.216604 11.584943 4.639543 28 C 5.374692 4.839094 6.565069 12.913636 5.453158 29 C 6.067115 5.297841 7.223618 13.977400 6.132094 30 C 5.829029 5.250571 6.683872 13.809296 6.075707 31 C 4.846770 4.747566 5.348166 12.568918 5.340416 32 H 2.099629 2.152039 6.401111 9.770170 1.080738 33 H 3.229956 2.150799 6.133855 12.303178 3.150019 34 H 3.214930 4.976160 1.978426 8.181295 4.337812 35 H 5.108560 6.101355 3.321219 10.943633 6.142854 36 H 6.974128 8.972901 3.350902 7.706313 8.280243 37 H 6.979398 9.173259 4.068969 5.637105 8.202787 38 H 8.164876 10.402401 5.836394 3.487609 9.234852 39 H 6.665399 8.738841 4.893288 3.488196 7.544934 40 H 5.159933 7.246352 2.520731 5.647889 6.256536 41 H 4.110389 4.391749 4.985096 10.808752 4.448987 42 H 7.003617 6.004542 8.298710 14.987682 6.939921 43 H 6.625809 5.928412 7.431467 14.701735 6.849030 44 H 3.264254 3.971083 4.035032 10.905900 4.128828 45 H 2.521541 4.196622 2.733666 9.136810 3.756206 46 H 5.583357 6.871555 2.968397 9.613045 6.584710 47 H 6.623823 7.853598 3.464552 10.531395 7.699814 48 H 6.029619 6.830790 4.169444 11.308835 6.893040 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754986 2.547375 1.559963 0.000000 15 C 5.827258 3.914046 2.551045 1.534591 0.000000 16 C 5.435069 2.956857 2.518792 1.506664 2.483360 17 C 7.216280 4.762553 4.810616 3.914174 4.677923 18 C 6.680960 4.355705 4.268603 3.669742 4.344290 19 C 10.414847 8.933283 8.936885 8.922526 9.254890 20 C 7.408300 5.334113 5.287146 4.936553 5.475461 21 C 8.397415 6.367047 6.524179 6.143348 6.765244 22 C 9.284348 7.446931 7.594042 7.342821 7.879585 23 C 9.285522 7.636702 7.628369 7.536950 7.918383 24 C 8.402873 6.804509 6.607807 6.599981 6.859436 25 C 7.418403 5.607373 5.350824 5.237071 5.548789 26 C 3.205117 2.506572 1.523981 2.531170 3.006484 27 C 3.592952 3.568791 2.536969 3.623752 3.675400 28 C 4.221248 4.698807 3.806976 4.768880 4.683787 29 C 4.521296 5.054432 4.348114 5.121325 5.137414 30 C 4.214076 4.367919 3.843128 4.414491 4.679866 31 C 3.558418 3.090516 2.553828 3.112259 3.643519 32 H 3.132475 4.460901 5.181547 6.618764 7.568351 33 H 1.081515 2.856848 3.537781 4.810474 5.840039 34 H 4.349064 2.645339 1.931025 2.509579 3.071810 35 H 4.876849 2.762387 2.165312 1.092980 2.159899 36 H 8.138766 5.719110 5.868570 4.950108 5.679102 37 H 8.632762 6.514262 6.807179 6.304176 7.042525 38 H 10.123234 8.306617 8.554135 8.274254 8.860666 39 H 8.657837 7.269017 6.956989 7.080240 7.202113 40 H 6.865090 5.126939 4.638925 4.612757 4.771636 41 H 3.906440 3.820741 2.739677 3.875067 3.819035 42 H 5.344936 6.099453 5.431050 6.173113 6.106493 43 H 4.867154 5.044430 4.688195 5.085138 5.397062 44 H 2.736020 1.091208 2.188965 2.810534 4.234358 45 H 3.312021 1.091441 2.178587 2.765485 4.189007 46 H 6.001440 4.198228 2.769882 2.164882 1.091994 47 H 6.785700 4.710392 3.502149 2.169638 1.092015 48 H 5.788087 4.239790 2.812118 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539918 4.939367 3.765108 2.454999 2.421155 25 C 4.155709 3.758883 2.487239 3.722135 1.400448 26 C 3.861018 6.236318 5.758794 10.319576 6.777488 27 C 4.886736 7.252573 6.585418 10.596401 7.417770 28 C 6.136786 8.537787 7.935466 11.943682 8.799125 29 C 6.574811 8.974332 8.560616 12.967928 9.573785 30 C 5.854495 8.179348 7.946961 12.750295 9.092485 31 C 4.506593 6.813983 6.585666 11.490535 7.752109 32 H 6.802846 8.040652 7.145091 9.018905 7.253739 33 H 5.688104 7.593641 7.199294 11.311535 8.078158 34 H 2.489307 4.244966 3.229124 7.127223 3.829826 35 H 2.120824 4.259109 4.328722 9.803627 5.703624 36 H 3.488730 1.079879 2.209934 6.601523 2.936603 37 H 4.818112 2.734890 2.724664 4.588568 2.160819 38 H 6.861872 5.068418 4.649415 2.673559 3.405615 39 H 6.185299 5.879618 4.636446 2.673580 3.405811 40 H 3.776287 4.027408 2.685774 4.597581 2.150696 41 H 4.924929 7.180516 6.337265 9.863898 6.984236 42 H 7.639948 10.041076 9.638727 13.993012 10.647199 43 H 6.488300 8.720035 8.631037 13.624674 9.850635 44 H 3.342951 5.069684 4.941449 9.816856 6.063088 45 H 2.571672 3.923339 3.505835 8.053075 4.429519 46 H 2.756887 4.791196 4.174095 8.553868 5.068590 47 H 2.695077 4.494739 4.395833 9.426898 5.581204 48 H 3.437677 5.711750 5.399163 10.229289 6.520979 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038243 9.086638 9.048510 7.955374 6.740417 27 C 8.739103 9.657163 9.422642 8.215976 7.123603 28 C 10.121011 11.043050 10.790867 9.565857 8.493958 29 C 10.854809 11.875923 11.752473 10.585765 9.433732 30 C 10.305458 11.423959 11.461803 10.391246 9.153572 31 C 8.942501 10.082152 10.175664 9.154065 7.887093 32 H 8.053770 8.509296 8.218773 7.431168 6.914246 33 H 9.089973 10.064608 10.129387 9.234871 8.168260 34 H 5.155063 6.041617 5.872906 4.756724 3.573809 35 H 6.798207 8.069750 8.394607 7.545757 6.169691 36 H 2.924848 4.245391 5.261188 5.279998 4.283678 37 H 1.084665 2.135833 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326814 9.130208 8.762017 7.500275 6.509156 42 H 11.934109 12.945625 12.796055 11.609976 10.478169 43 H 11.013435 12.183990 12.307538 11.286110 10.016418 44 H 7.009675 8.170452 8.489839 7.732963 6.498105 45 H 5.364832 6.456165 6.741684 6.029234 4.846742 46 H 6.425386 7.411052 7.280341 6.125266 4.893872 47 H 6.780563 7.934221 8.075908 7.110734 5.798481 48 H 7.825671 8.926512 8.915919 7.805346 6.523520 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533400 5.463437 6.245006 7.015329 7.070310 33 H 3.044877 3.539227 3.907253 3.884204 3.429544 34 H 3.199745 3.616812 5.002704 5.884060 5.638978 35 H 2.742976 4.022192 4.969730 5.021719 4.065979 36 H 7.287370 8.326562 9.605330 10.008496 9.167037 37 H 8.326587 9.166240 10.530207 11.147916 10.474847 38 H 10.060569 10.676106 12.062227 12.863706 12.365130 39 H 8.191984 8.270358 9.572108 10.686443 10.632207 40 H 5.930937 6.198316 7.549140 8.540854 8.353773 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746510 3.990520 4.917612 4.969255 4.035045 45 H 3.457249 4.471188 5.688344 6.113788 5.417553 46 H 3.347459 3.694216 4.800324 5.516631 5.290004 47 H 4.007621 4.731005 5.656730 5.990206 5.435527 48 H 2.667863 3.178195 3.938751 4.281081 3.911023 31 32 33 34 35 31 C 0.000000 32 H 6.376309 0.000000 33 H 2.971974 4.165201 0.000000 34 H 4.434404 4.966569 4.925391 0.000000 35 H 2.796663 7.125227 4.720288 3.515149 0.000000 36 H 7.805765 8.861817 8.518068 5.285654 5.201920 37 H 9.093324 8.518732 9.255026 5.684088 6.805466 38 H 11.009715 9.277834 10.904894 7.065657 8.938848 39 H 9.467689 7.466552 9.520803 5.037303 8.088514 40 H 7.143582 6.520143 7.581361 2.783060 5.628321 41 H 3.371842 5.124882 4.128249 3.185749 4.516324 42 H 3.388286 7.773724 4.646218 6.937074 6.028478 43 H 2.134549 7.863568 3.942372 6.556769 4.534117 44 H 2.799705 5.165082 2.694312 3.631153 2.580021 45 H 4.099136 4.604478 3.798626 2.526104 3.094596 46 H 4.288502 7.319803 6.177231 2.624026 3.062932 47 H 4.442088 8.545872 6.759354 3.893931 2.514806 48 H 3.111730 7.776591 5.647138 3.725475 2.483792 36 37 38 39 40 36 H 0.000000 37 H 2.304684 0.000000 38 H 4.709131 2.464188 0.000000 39 H 6.294414 4.960135 4.302289 0.000000 40 H 4.753697 4.298188 4.959725 2.479196 0.000000 41 H 8.257289 8.866629 10.172134 7.449934 5.536346 42 H 11.070707 12.231000 13.937750 11.671648 9.565965 43 H 9.655835 11.097118 13.091944 11.581326 9.260924 44 H 5.955708 7.009143 8.973055 8.261375 6.070416 45 H 4.829063 5.474651 7.277612 6.600993 4.538294 46 H 5.804394 6.861017 8.438265 6.353401 4.009253 47 H 5.388512 6.968859 8.867507 7.527503 5.133022 48 H 6.710706 8.105455 9.918219 8.070857 5.680692 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484843 5.966566 4.506733 0.000000 45 H 4.552399 7.169209 6.066716 1.778070 0.000000 46 H 3.522695 6.479640 6.126803 4.755430 4.377633 47 H 4.895977 6.910691 6.020182 4.915377 4.848562 48 H 3.518274 5.183631 4.622060 4.442287 4.752134 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925131524 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000050 0.000009 -0.000003 Rot= 1.000000 -0.000000 -0.000001 0.000001 Ang= -0.00 deg. B after Tr= -0.000049 0.000014 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000024 -0.000003188 -0.000001297 2 9 -0.000001019 -0.000001292 -0.000000255 3 9 0.000000941 0.000002922 0.000000961 4 8 0.000000386 0.000000695 0.000000203 5 7 -0.000002055 0.000000430 0.000000847 6 7 -0.000002098 0.000001533 0.000001191 7 7 -0.000002920 0.000002116 0.000001844 8 7 0.000000750 -0.000000664 -0.000000574 9 7 0.000001290 0.000001239 0.000000151 10 6 -0.000002549 0.000002252 0.000001493 11 6 -0.000002551 0.000001360 0.000001297 12 6 -0.000001212 -0.000000190 0.000000314 13 6 -0.000000143 -0.000000063 0.000000153 14 6 0.000000588 -0.000001111 -0.000000603 15 6 0.000001623 -0.000000891 -0.000000931 16 6 0.000000379 -0.000001574 -0.000000717 17 6 0.000000076 -0.000002567 -0.000001013 18 6 0.000000398 -0.000001485 -0.000000913 19 6 0.000000934 0.000000929 -0.000000184 20 6 0.000000586 -0.000000904 -0.000000492 21 6 0.000000173 -0.000001474 -0.000000537 22 6 0.000000493 -0.000000940 -0.000000541 23 6 0.000001086 0.000000109 -0.000000083 24 6 0.000001286 0.000000749 0.000000027 25 6 0.000001394 0.000000108 -0.000000305 26 6 0.000000014 0.000000289 0.000000068 27 6 0.000000563 0.000001478 0.000000508 28 6 0.000000613 0.000001849 0.000000484 29 6 0.000000051 0.000001186 0.000000486 30 6 -0.000000389 0.000000076 0.000000184 31 6 -0.000000559 -0.000000250 -0.000000093 32 1 -0.000002822 0.000002936 0.000002013 33 1 -0.000002597 0.000000860 0.000001009 34 1 0.000000575 0.000000685 0.000000093 35 1 0.000000198 -0.000001646 -0.000000660 36 1 0.000000060 -0.000003333 -0.000001359 37 1 -0.000000291 -0.000002248 -0.000000865 38 1 0.000000036 -0.000001274 -0.000000549 39 1 0.000001830 0.000001574 0.000000121 40 1 0.000001511 0.000000577 -0.000000225 41 1 0.000000862 0.000002031 0.000000644 42 1 0.000000140 0.000001500 0.000000604 43 1 -0.000000827 -0.000000456 0.000000064 44 1 -0.000001840 -0.000000895 0.000000097 45 1 -0.000001560 -0.000000592 0.000000211 46 1 0.000002275 -0.000000222 -0.000000682 47 1 0.000002295 -0.000001599 -0.000001356 48 1 0.000002002 -0.000000624 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000054 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= -1.36D-11 DEPred=-2.10D-12 R= 6.49D+00 Trust test= 6.49D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-6.11194398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914010D-03 Quartic linear search produced a step of -0.29292. Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 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2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 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0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.880569D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947547 6.664976 2 9 0 -2.011431 10.803169 2.889719 3 9 0 2.350515 9.529326 -0.057324 4 8 0 1.107025 8.410685 4.442314 5 7 0 1.134137 11.170775 5.057472 6 7 0 2.182765 10.901521 5.860784 7 7 0 2.701589 12.555789 4.412610 8 7 0 -0.483078 7.355945 6.490679 9 7 0 3.712699 4.224898 12.039298 10 6 0 3.095462 11.756195 5.439152 11 6 0 1.462059 12.153114 4.199052 12 6 0 -0.086754 10.392970 5.137947 13 6 0 -0.044985 9.172824 4.182740 14 6 0 -1.330248 8.307985 4.366146 15 6 0 -1.303593 7.079402 3.446993 16 6 0 -1.463265 7.860870 5.798777 17 6 0 -2.194697 7.255987 8.035859 18 6 0 -0.876005 7.013150 7.769685 19 6 0 2.938079 4.698202 11.320448 20 6 0 0.107467 6.424419 8.696817 21 6 0 -0.143000 6.371963 10.074297 22 6 0 0.779596 5.803748 10.938389 23 6 0 1.975761 5.285697 10.427638 24 6 0 2.242399 5.340193 9.055300 25 6 0 1.310167 5.907498 8.199263 26 6 0 0.061126 9.664453 2.744143 27 6 0 1.175339 9.353112 1.965869 28 6 0 1.265910 9.842401 0.671858 29 6 0 0.286737 10.640930 0.103436 30 6 0 -0.829754 10.957573 0.870875 31 6 0 -0.920159 10.467494 2.162854 32 1 0 4.075919 11.808999 5.890715 33 1 0 0.774321 12.537263 3.458025 34 1 0 0.973662 7.975160 5.303818 35 1 0 -2.195494 8.928285 4.118789 36 1 0 -2.751209 7.051503 8.938421 37 1 0 -1.057095 6.792505 10.479356 38 1 0 0.584387 5.766272 12.004022 39 1 0 3.171386 4.937438 8.667833 40 1 0 1.505806 5.947196 7.133999 41 1 0 1.965630 8.736284 2.373684 42 1 0 0.400114 11.002532 -0.911410 43 1 0 -1.629010 11.578392 0.483647 44 1 0 -0.935045 11.038170 4.903739 45 1 0 -0.171272 10.052955 6.171624 46 1 0 -0.415674 6.478952 3.655584 47 1 0 -2.191468 6.465234 3.611229 48 1 0 -1.283137 7.386034 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828323 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660494 4.226026 4.800455 0.000000 5 N 5.455289 3.837823 5.507728 2.827941 0.000000 6 N 5.987659 5.140835 6.077423 3.061624 1.348120 7 N 7.641802 5.253897 5.409532 4.441328 2.188839 8 N 2.555507 5.214032 7.458497 2.799412 4.384335 9 N 9.343823 12.639387 13.278583 9.056739 10.180377 10 C 7.260438 5.786901 5.977051 4.017462 2.082112 11 C 6.584005 3.949916 5.078420 3.767094 1.345142 12 C 4.072465 2.987837 5.803189 2.416292 1.449838 13 C 4.022174 2.863012 4.882997 1.405475 2.479374 14 C 2.842633 2.978218 5.882753 2.440625 3.840142 15 C 3.723288 3.831191 5.624489 2.928149 5.027475 16 C 1.734116 4.173754 7.184886 2.957817 4.272177 17 C 1.716956 6.252906 9.556497 5.014804 5.939485 18 C 2.539531 6.282316 8.831967 4.117877 5.355615 19 C 8.188709 11.525860 12.374922 8.027703 9.185492 20 C 3.984514 7.575326 9.555454 4.800539 6.068507 21 C 4.696658 8.645506 10.901206 6.118675 7.058909 22 C 6.071681 9.877506 11.715521 7.007305 7.969684 23 C 6.755361 10.156792 11.317388 6.807670 8.011314 24 C 6.293537 9.271114 10.029977 5.656557 7.155875 25 C 4.977569 7.949331 9.075858 4.519058 6.132204 26 C 5.240831 2.369252 3.620467 2.355764 2.961731 27 C 6.417433 3.621003 2.346359 2.650587 3.586587 28 C 7.575751 4.072216 1.343909 4.036259 4.584272 29 C 7.801873 3.615422 2.349614 4.946992 5.053840 30 C 6.868973 2.344341 3.607707 4.795093 4.629246 31 C 5.549110 1.353472 4.062838 3.679113 3.618501 32 H 8.065812 6.861013 6.599477 4.739275 3.123412 33 H 6.731860 3.330236 4.887714 4.255368 2.134242 34 H 4.165475 4.768258 5.749174 0.974504 3.209111 35 H 2.834440 2.249373 6.202206 3.358453 4.122661 36 H 2.452820 7.156051 10.634408 6.078514 6.864844 37 H 4.417722 8.637058 11.407174 6.614212 7.305311 38 H 6.771090 10.732153 12.757580 8.027796 8.818471 39 H 7.120636 9.729079 9.893818 5.846370 7.485958 40 H 4.918539 7.346110 8.078386 3.670555 5.633460 41 H 6.582488 4.511688 2.585895 2.263282 3.717640 42 H 8.834331 4.505982 2.589182 5.989971 6.016199 43 H 7.291880 2.556638 4.508652 5.761189 5.359199 44 H 4.094715 2.295671 6.138702 3.359560 2.079119 45 H 3.531309 3.836653 6.740430 2.705847 2.048157 46 H 4.207413 4.672456 5.544571 2.582470 5.136187 47 H 3.481085 4.401211 6.593675 3.918614 5.940823 48 H 4.619251 3.528201 4.881574 3.307363 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480469 6.441960 0.000000 9 N 9.224534 11.339861 7.628575 0.000000 10 C 1.319566 1.359512 5.768350 10.033113 0.000000 11 C 2.201648 1.320678 5.661090 11.375036 2.088874 12 C 2.435536 3.602604 3.348206 10.005479 3.474997 13 C 3.281326 4.363595 2.969775 10.016370 4.256146 14 C 4.615370 5.856766 2.477442 10.048889 5.712127 15 C 5.708737 6.853080 3.164451 10.350801 6.722557 16 C 4.747941 6.427265 1.301709 8.885662 6.007069 17 C 6.097790 8.073998 2.308075 7.753215 7.414886 18 C 5.302774 7.402025 1.381215 6.860040 6.610628 19 C 8.298168 10.464980 6.488033 1.157928 9.188562 20 C 5.691608 7.916918 2.466481 5.385886 6.925918 21 C 6.609068 8.853592 3.731781 4.830893 7.807827 22 C 7.330638 9.584879 4.877067 3.508256 8.428314 23 C 7.241305 9.463701 5.082466 2.596092 8.246580 24 C 6.413802 8.592452 4.250736 3.508548 7.414130 25 C 5.583027 7.776540 2.869318 4.832098 6.709154 26 C 3.968015 4.256248 4.434174 11.372012 4.565704 27 C 4.310782 4.309654 5.216602 11.584936 4.639544 28 C 5.374692 4.839098 6.565067 12.913629 5.453160 29 C 6.067116 5.297847 7.223616 13.977392 6.132097 30 C 5.829031 5.250577 6.683869 13.809289 6.075711 31 C 4.846773 4.747571 5.348164 12.568911 5.340420 32 H 2.099629 2.152039 6.401101 9.770138 1.080738 33 H 3.229956 2.150799 6.133849 12.303159 3.150019 34 H 3.214924 4.976157 1.978423 8.181289 4.337808 35 H 5.108558 6.101355 3.321218 10.943631 6.142853 36 H 6.974138 8.972911 3.350902 7.706312 8.280252 37 H 6.979392 9.173252 4.068968 5.637105 8.202780 38 H 8.164862 10.402385 5.836393 3.487609 9.234836 39 H 6.665372 8.738815 4.893289 3.488196 7.544905 40 H 5.159911 7.246333 2.520732 5.647888 6.256515 41 H 4.110386 4.391751 4.985094 10.808744 4.448986 42 H 7.003618 6.004547 8.298708 14.987674 6.939924 43 H 6.625812 5.928418 7.431464 14.701728 6.849034 44 H 3.264254 3.971081 4.035026 10.905889 4.128827 45 H 2.521542 4.196622 2.733658 9.136798 3.756207 46 H 5.583361 6.871562 2.968405 9.613058 6.584716 47 H 6.623825 7.853602 3.464563 10.531412 7.699817 48 H 6.029621 6.830794 4.169450 11.308845 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827261 3.914046 2.551045 1.534591 0.000000 16 C 5.435071 2.956858 2.518793 1.506664 2.483360 17 C 7.216287 4.762560 4.810619 3.914174 4.677920 18 C 6.680957 4.355703 4.268602 3.669742 4.344293 19 C 10.414827 8.933271 8.936878 8.922526 9.254901 20 C 7.408290 5.334106 5.287142 4.936553 5.475468 21 C 8.397406 6.367042 6.524176 6.143348 6.765250 22 C 9.284335 7.446923 7.594037 7.342821 7.879593 23 C 9.285505 7.636691 7.628364 7.536950 7.918393 24 C 8.402854 6.804496 6.607800 6.599982 6.859447 25 C 7.418388 5.607362 5.350818 5.237072 5.548799 26 C 3.205122 2.506571 1.523981 2.531170 3.006484 27 C 3.592955 3.568790 2.536969 3.623753 3.675403 28 C 4.221251 4.698805 3.806976 4.768882 4.683789 29 C 4.521300 5.054432 4.348114 5.121326 5.137413 30 C 4.214082 4.367920 3.843128 4.414491 4.679862 31 C 3.558423 3.090517 2.553828 3.112258 3.643515 32 H 3.132475 4.460902 5.181549 6.618765 7.568356 33 H 1.081515 2.856848 3.537785 4.810477 5.840042 34 H 4.349061 2.645336 1.931024 2.509582 3.071819 35 H 4.876849 2.762385 2.165312 1.092980 2.159899 36 H 8.138776 5.719120 5.868574 4.950109 5.679098 37 H 8.632756 6.514258 6.807177 6.304175 7.042528 38 H 10.123222 8.306609 8.554131 8.274254 8.860673 39 H 8.657816 7.269003 6.956982 7.080241 7.202126 40 H 6.865074 5.126927 4.638918 4.612759 4.771649 41 H 3.906441 3.820739 2.739676 3.875070 3.819041 42 H 5.344940 6.099452 5.431050 6.173114 6.106492 43 H 4.867160 5.044430 4.688196 5.085137 5.397057 44 H 2.736018 1.091208 2.188964 2.810534 4.234357 45 H 3.312020 1.091441 2.178587 2.765483 4.189008 46 H 6.001446 4.198230 2.769883 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788090 4.239789 2.812118 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315439 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487239 3.722135 1.400448 26 C 3.861019 6.236321 5.758792 10.319570 6.777485 27 C 4.886737 7.252575 6.585416 10.596395 7.417766 28 C 6.136787 8.537789 7.935465 11.943676 8.799122 29 C 6.574812 8.974335 8.560615 12.967922 9.573783 30 C 5.854496 8.179352 7.946960 12.750288 9.092482 31 C 4.506594 6.813987 6.585666 11.490529 7.752106 32 H 6.802847 8.040658 7.145085 9.018875 7.253725 33 H 5.688107 7.593649 7.199292 11.311517 8.078150 34 H 2.489309 4.244968 3.229122 7.127217 3.829822 35 H 2.120824 4.259110 4.328722 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818111 2.734892 2.724664 4.588568 2.160819 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636446 2.673580 3.405811 40 H 3.776288 4.027407 2.685774 4.597580 2.150696 41 H 4.924930 7.180517 6.337264 9.863891 6.984233 42 H 7.639949 10.041079 9.638727 13.993005 10.647196 43 H 6.488301 8.720039 8.631036 13.624667 9.850632 44 H 3.342954 5.069695 4.941449 9.816845 6.063083 45 H 2.571672 3.923347 3.505832 8.053063 4.429511 46 H 2.756887 4.791192 4.174099 8.553881 5.068598 47 H 2.695078 4.494736 4.395840 9.426914 5.581216 48 H 3.437677 5.711748 5.399166 10.229299 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086634 9.048505 7.955368 6.740412 27 C 8.739100 9.657159 9.422637 8.215970 7.123597 28 C 10.121008 11.043046 10.790861 9.565851 8.493953 29 C 10.854807 11.875919 11.752468 10.585759 9.433727 30 C 10.305456 11.423955 11.461798 10.391241 9.153567 31 C 8.942498 10.082148 10.175659 9.154059 7.887088 32 H 8.053756 8.509277 8.218747 7.431140 6.914224 33 H 9.089965 10.064596 10.129372 9.234855 8.168247 34 H 5.155060 6.041613 5.872900 4.756718 3.573803 35 H 6.798205 8.069748 8.394605 7.545756 6.169691 36 H 2.924849 4.245392 5.261187 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326811 9.130204 8.762011 7.500269 6.509150 42 H 11.934106 12.945621 12.796050 11.609970 10.478165 43 H 11.013432 12.183986 12.307532 11.286105 10.016413 44 H 7.009671 8.170445 8.489830 7.732952 6.498096 45 H 5.364826 6.456156 6.741673 6.029222 4.846730 46 H 6.425393 7.411061 7.280353 6.125280 4.893885 47 H 6.780572 7.934233 8.075923 7.110752 5.798497 48 H 7.825676 8.926519 8.915927 7.805357 6.523529 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533404 5.463439 6.245008 7.015332 7.070314 33 H 3.044882 3.539231 3.907258 3.884210 3.429551 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742977 4.022195 4.969733 5.021721 4.065980 36 H 7.287374 8.326564 9.605333 10.008500 9.167043 37 H 8.326585 9.166238 10.530205 11.147914 10.474845 38 H 10.060565 10.676102 12.062223 12.863703 12.365126 39 H 8.191977 8.270351 9.572101 10.686436 10.632201 40 H 5.930931 6.198309 7.549134 8.540848 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990516 4.917609 4.969252 4.035043 45 H 3.457249 4.471188 5.688343 6.113788 5.417552 46 H 3.347459 3.694219 4.800326 5.516630 5.290001 47 H 4.007620 4.731008 5.656732 5.990205 5.435523 48 H 2.667861 3.178198 3.938752 4.281079 3.911018 31 32 33 34 35 31 C 0.000000 32 H 6.376314 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966565 4.925390 0.000000 35 H 2.796663 7.125226 4.720289 3.515151 0.000000 36 H 7.805771 8.861826 8.518079 5.285655 5.201921 37 H 9.093322 8.518724 9.255021 5.684087 6.805463 38 H 11.009711 9.277816 10.904882 7.065653 8.938846 39 H 9.467682 7.466519 9.520785 5.037296 8.088514 40 H 7.143576 6.520120 7.581348 2.783052 5.628321 41 H 3.371842 5.124882 4.128251 3.185749 4.516327 42 H 3.388286 7.773728 4.646223 6.937074 6.028481 43 H 2.134549 7.863573 3.942379 6.556769 4.534118 44 H 2.799704 5.165081 2.694309 3.631151 2.580018 45 H 4.099136 4.604479 3.798625 2.526102 3.094591 46 H 4.288499 7.319810 6.177237 2.624037 3.062932 47 H 4.442083 8.545877 6.759357 3.893941 2.514806 48 H 3.111725 7.776595 5.647141 3.725483 2.483793 36 37 38 39 40 36 H 0.000000 37 H 2.304687 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753695 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866627 10.172130 7.449926 5.536339 42 H 11.070711 12.230999 13.937746 11.671641 9.565959 43 H 9.655840 11.097116 13.091940 11.581320 9.260919 44 H 5.955722 7.009142 8.973049 8.261363 6.070406 45 H 4.829074 5.474648 7.277605 6.600979 4.538283 46 H 5.804388 6.861021 8.438273 6.353417 4.009267 47 H 5.388506 6.968865 8.867518 7.527523 5.133041 48 H 6.710703 8.105457 9.918225 8.070869 5.680702 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484839 5.966563 4.506732 0.000000 45 H 4.552398 7.169209 6.066716 1.778070 0.000000 46 H 3.522701 6.479639 6.126798 4.755430 4.377636 47 H 4.895983 6.910689 6.020175 4.915376 4.848562 48 H 3.518280 5.183629 4.622054 4.442284 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925596913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000019 -0.000005 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2588 2498. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000095 -0.000002954 -0.000001241 2 9 -0.000001000 -0.000001301 -0.000000281 3 9 0.000001021 0.000002906 0.000000916 4 8 0.000000418 0.000000864 0.000000208 5 7 -0.000002011 0.000000636 0.000000810 6 7 -0.000002073 0.000001477 0.000001241 7 7 -0.000002960 0.000002149 0.000001737 8 7 0.000000635 -0.000000899 -0.000000552 9 7 0.000001260 0.000001218 0.000000142 10 6 -0.000002575 0.000002225 0.000001638 11 6 -0.000002564 0.000001221 0.000001160 12 6 -0.000001356 -0.000000215 0.000000310 13 6 -0.000000067 -0.000000076 0.000000017 14 6 0.000000519 -0.000001131 -0.000000607 15 6 0.000001737 -0.000000882 -0.000000932 16 6 0.000000363 -0.000001529 -0.000000771 17 6 0.000000184 -0.000002567 -0.000001120 18 6 0.000000429 -0.000001557 -0.000000725 19 6 0.000001253 0.000000739 0.000000090 20 6 0.000000619 -0.000000906 -0.000000538 21 6 0.000000199 -0.000001422 -0.000000645 22 6 0.000000259 -0.000000835 -0.000000450 23 6 0.000000939 0.000000200 -0.000000204 24 6 0.000001370 0.000000736 -0.000000218 25 6 0.000001238 0.000000155 -0.000000283 26 6 0.000000031 0.000000388 0.000000127 27 6 0.000000477 0.000001526 0.000000534 28 6 0.000000569 0.000001822 0.000000569 29 6 0.000000061 0.000001181 0.000000471 30 6 -0.000000472 0.000000094 0.000000175 31 6 -0.000000457 -0.000000312 -0.000000005 32 1 -0.000002812 0.000002938 0.000002019 33 1 -0.000002568 0.000000796 0.000001050 34 1 0.000000521 0.000000601 0.000000122 35 1 0.000000168 -0.000001707 -0.000000677 36 1 0.000000039 -0.000003277 -0.000001351 37 1 -0.000000263 -0.000002265 -0.000000858 38 1 0.000000044 -0.000001293 -0.000000528 39 1 0.000001851 0.000001548 0.000000130 40 1 0.000001533 0.000000565 -0.000000184 41 1 0.000000863 0.000002041 0.000000603 42 1 0.000000126 0.000001501 0.000000574 43 1 -0.000000822 -0.000000464 0.000000033 44 1 -0.000001844 -0.000000928 0.000000136 45 1 -0.000001512 -0.000000559 0.000000185 46 1 0.000002259 -0.000000209 -0.000000691 47 1 0.000002296 -0.000001609 -0.000001339 48 1 0.000001978 -0.000000628 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000048 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -5.46D-12 DEPred=-1.88D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.77863093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23712 -0.00000 0.00000 0.00000 0.00000 1.23712 D6 -0.88268 0.00000 0.00000 0.00000 0.00000 -0.88268 D7 -2.98087 -0.00000 0.00000 0.00000 0.00000 -2.98087 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 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0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.074565D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947566 6.664985 2 9 0 -2.011437 10.803157 2.889707 3 9 0 2.350528 9.529329 -0.057315 4 8 0 1.107026 8.410694 4.442320 5 7 0 1.134128 11.170783 5.057472 6 7 0 2.182751 10.901538 5.860793 7 7 0 2.701583 12.555795 4.412611 8 7 0 -0.483076 7.355946 6.490681 9 7 0 3.712695 4.224868 12.039285 10 6 0 3.095449 11.756210 5.439161 11 6 0 1.462055 12.153117 4.199047 12 6 0 -0.086762 10.392977 5.137942 13 6 0 -0.044986 9.172827 4.182740 14 6 0 -1.330248 8.307986 4.366148 15 6 0 -1.303591 7.079401 3.446998 16 6 0 -1.463263 7.860875 5.798780 17 6 0 -2.194689 7.256006 8.035868 18 6 0 -0.876001 7.013159 7.769689 19 6 0 2.938078 4.698179 11.320438 20 6 0 0.107470 6.424420 8.696818 21 6 0 -0.142992 6.371967 10.074299 22 6 0 0.779603 5.803744 10.938387 23 6 0 1.975761 5.285682 10.427632 24 6 0 2.242394 5.340176 9.055293 25 6 0 1.310164 5.907489 8.199259 26 6 0 0.061126 9.664452 2.744142 27 6 0 1.175345 9.353115 1.965874 28 6 0 1.265918 9.842399 0.671861 29 6 0 0.286742 10.640920 0.103432 30 6 0 -0.829753 10.957559 0.870866 31 6 0 -0.920160 10.467485 2.162846 32 1 0 4.075903 11.809019 5.890731 33 1 0 0.774321 12.537260 3.458012 34 1 0 0.973662 7.975169 5.303823 35 1 0 -2.195494 8.928284 4.118790 36 1 0 -2.751200 7.051529 8.938433 37 1 0 -1.057081 6.792518 10.479361 38 1 0 0.584397 5.766270 12.004021 39 1 0 3.171376 4.937413 8.667823 40 1 0 1.505799 5.947185 7.133995 41 1 0 1.965639 8.736293 2.373694 42 1 0 0.400121 11.002519 -0.911415 43 1 0 -1.629012 11.578372 0.483633 44 1 0 -0.935053 11.038174 4.903728 45 1 0 -0.171284 10.052966 6.171621 46 1 0 -0.415675 6.478948 3.655596 47 1 0 -2.191468 6.465236 3.611231 48 1 0 -1.283127 7.386030 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828321 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660490 4.226026 4.800454 0.000000 5 N 5.455275 3.837830 5.507726 2.827939 0.000000 6 N 5.987641 5.140841 6.077427 3.061627 1.348120 7 N 7.641788 5.253906 5.409527 4.441324 2.188839 8 N 2.555507 5.214035 7.458496 2.799411 4.384338 9 N 9.343823 12.639398 13.278575 9.056740 10.180397 10 C 7.260421 5.786908 5.977053 4.017461 2.082112 11 C 6.583994 3.949925 5.078412 3.767089 1.345142 12 C 4.072453 2.987840 5.803186 2.416292 1.449838 13 C 4.022169 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882756 2.440626 3.840141 15 C 3.723295 3.831185 5.624495 2.928153 5.027476 16 C 1.734116 4.173755 7.184887 2.957816 4.272175 17 C 1.716956 6.252906 9.556496 5.014800 5.939474 18 C 2.539531 6.282319 8.831965 4.117874 5.355613 19 C 8.188709 11.525870 12.374914 8.027704 9.185510 20 C 3.984514 7.575331 9.555450 4.800537 6.068512 21 C 4.696659 8.645513 10.901201 6.118671 7.058911 22 C 6.071681 9.877514 11.715514 7.007303 7.969691 23 C 6.755360 10.156801 11.317381 6.807670 8.011329 24 C 6.293536 9.271121 10.029971 5.656559 7.155893 25 C 4.977568 7.949336 9.075853 4.519059 6.132217 26 C 5.240830 2.369252 3.620467 2.355763 2.961733 27 C 6.417433 3.621003 2.346359 2.650587 3.586586 28 C 7.575752 4.072216 1.343909 4.036258 4.584272 29 C 7.801873 3.615422 2.349614 4.946991 5.053843 30 C 6.868973 2.344341 3.607707 4.795093 4.629251 31 C 5.549109 1.353472 4.062838 3.679113 3.618506 32 H 8.065792 6.861021 6.599482 4.739276 3.123412 33 H 6.731853 3.330245 4.887700 4.255362 2.134242 34 H 4.165471 4.768259 5.749173 0.974504 3.209111 35 H 2.834440 2.249371 6.202211 3.358453 4.122658 36 H 2.452820 7.156050 10.634407 6.078509 6.864830 37 H 4.417723 8.637064 11.407168 6.614206 7.305306 38 H 6.771090 10.732162 12.757573 8.027792 8.818476 39 H 7.120635 9.729087 9.893812 5.846375 7.485981 40 H 4.918538 7.346114 8.078382 3.670560 5.633477 41 H 6.582488 4.511687 2.585895 2.263281 3.717636 42 H 8.834332 4.505982 2.589182 5.989970 6.016202 43 H 7.291879 2.556638 4.508652 5.761188 5.359205 44 H 4.094707 2.295673 6.138698 3.359559 2.079119 45 H 3.531291 3.836654 6.740429 2.705849 2.048157 46 H 4.207414 4.672454 5.544584 2.582478 5.136192 47 H 3.481098 4.401200 6.593681 3.918620 5.940823 48 H 4.619260 3.528195 4.881578 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480471 6.441961 0.000000 9 N 9.224556 11.339880 7.628576 0.000000 10 C 1.319566 1.359512 5.768350 10.033133 0.000000 11 C 2.201648 1.320678 5.661093 11.375055 2.088874 12 C 2.435536 3.602603 3.348212 10.005498 3.474997 13 C 3.281329 4.363594 2.969776 10.016375 4.256148 14 C 4.615370 5.856765 2.477442 10.048889 5.712127 15 C 5.708741 6.853081 3.164447 10.350792 6.722560 16 C 4.747936 6.427261 1.301709 8.885663 6.007064 17 C 6.097773 8.073985 2.308075 7.753215 7.414869 18 C 5.302767 7.402020 1.381215 6.860040 6.610621 19 C 8.298187 10.464996 6.488033 1.157928 9.188579 20 C 5.691609 7.916919 2.466481 5.385886 6.925917 21 C 6.609063 8.853589 3.731781 4.830894 7.807821 22 C 7.330641 9.584882 4.877067 3.508256 8.428315 23 C 7.241319 9.463712 5.082466 2.596092 8.246592 24 C 6.413823 8.592468 4.250735 3.508548 7.414149 25 C 5.583042 7.776550 2.869317 4.832098 6.709167 26 C 3.968021 4.256250 4.434175 11.372015 4.565708 27 C 4.310787 4.309651 5.216601 11.584934 4.639546 28 C 5.374698 4.839097 6.565066 12.913625 5.453164 29 C 6.067123 5.297851 7.223616 13.977392 6.132105 30 C 5.829039 5.250586 6.683870 13.809293 6.075720 31 C 4.846780 4.747579 5.348165 12.568917 5.340428 32 H 2.099629 2.152039 6.401100 9.770158 1.080738 33 H 3.229956 2.150799 6.133852 12.303177 3.150020 34 H 3.214926 4.976154 1.978422 8.181290 4.337807 35 H 5.108555 6.101354 3.321218 10.943632 6.142851 36 H 6.974117 8.972895 3.350902 7.706311 8.280231 37 H 6.979379 9.173243 4.068968 5.637106 8.202766 38 H 8.164861 10.402386 5.836393 3.487609 9.234834 39 H 6.665402 8.738838 4.893288 3.488196 7.544933 40 H 5.159934 7.246348 2.520731 5.647889 6.256534 41 H 4.110388 4.391742 4.985092 10.808739 4.448984 42 H 7.003625 6.004552 8.298708 14.987673 6.939932 43 H 6.625820 5.928429 7.431465 14.701734 6.849045 44 H 3.264253 3.971082 4.035035 10.905911 4.128827 45 H 2.521542 4.196622 2.733666 9.136822 3.756206 46 H 5.583370 6.871568 2.968396 9.613042 6.584724 47 H 6.623828 7.853602 3.464564 10.531406 7.699820 48 H 6.029622 6.830792 4.169445 11.308832 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435069 2.956857 2.518792 1.506664 2.483360 17 C 7.216278 4.762554 4.810615 3.914175 4.677924 18 C 6.680955 4.355705 4.268601 3.669742 4.344292 19 C 10.414843 8.933288 8.936883 8.922525 9.254892 20 C 7.408293 5.334114 5.287143 4.936553 5.475463 21 C 8.397407 6.367048 6.524177 6.143348 6.765247 22 C 9.284341 7.446933 7.594039 7.342821 7.879588 23 C 9.285517 7.636706 7.628368 7.536949 7.918385 24 C 8.402869 6.804513 6.607805 6.599980 6.859437 25 C 7.418399 5.607377 5.350822 5.237070 5.548791 26 C 3.205121 2.506571 1.523981 2.531171 3.006484 27 C 3.592948 3.568788 2.536968 3.623756 3.675408 28 C 4.221247 4.698804 3.806976 4.768884 4.683793 29 C 4.521301 5.054431 4.348114 5.121327 5.137413 30 C 4.214087 4.367920 3.843129 4.414491 4.679860 31 C 3.558429 3.090518 2.553828 3.112257 3.643512 32 H 3.132476 4.460901 5.181550 6.618765 7.568360 33 H 1.081515 2.856847 3.537782 4.810476 5.840040 34 H 4.349059 2.645338 1.931025 2.509582 3.071820 35 H 4.876848 2.762381 2.165311 1.092980 2.159899 36 H 8.138765 5.719112 5.868570 4.950109 5.679103 37 H 8.632753 6.514260 6.807176 6.304176 7.042528 38 H 10.123227 8.306619 8.554133 8.274254 8.860669 39 H 8.657836 7.269023 6.956988 7.080239 7.202114 40 H 6.865087 5.126943 4.638923 4.612756 4.771638 41 H 3.906430 3.820735 2.739676 3.875073 3.819049 42 H 5.344941 6.099452 5.431050 6.173115 6.106493 43 H 4.867168 5.044432 4.688196 5.085136 5.397053 44 H 2.736019 1.091208 2.188964 2.810533 4.234356 45 H 3.312021 1.091441 2.178587 2.765480 4.189007 46 H 6.001450 4.198233 2.769888 2.164881 1.091995 47 H 6.785702 4.710392 3.502151 2.169638 1.092015 48 H 5.788086 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315439 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939366 3.765107 2.454999 2.421154 25 C 4.155709 3.758882 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758792 10.319572 6.777485 27 C 4.886738 7.252574 6.585415 10.596392 7.417764 28 C 6.136788 8.537788 7.935463 11.943672 8.799120 29 C 6.574813 8.974335 8.560615 12.967921 9.573782 30 C 5.854496 8.179352 7.946961 12.750292 9.092484 31 C 4.506594 6.813986 6.585667 11.490534 7.752108 32 H 6.802842 8.040638 7.145076 9.018891 7.253722 33 H 5.688107 7.593644 7.199293 11.311533 8.078155 34 H 2.489307 4.244963 3.229119 7.127218 3.829820 35 H 2.120823 4.259110 4.328722 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818112 2.734892 2.724664 4.588568 2.160818 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185298 5.879617 4.636445 2.673580 3.405811 40 H 3.776286 4.027406 2.685773 4.597581 2.150696 41 H 4.924931 7.180515 6.337261 9.863885 6.984228 42 H 7.639951 10.041079 9.638726 13.993003 10.647195 43 H 6.488301 8.720040 8.631038 13.624673 9.850634 44 H 3.342956 5.069693 4.941454 9.816866 6.063094 45 H 2.571669 3.923336 3.505834 8.053086 4.429522 46 H 2.756883 4.791189 4.174092 8.553865 5.068587 47 H 2.695081 4.494746 4.395844 9.426909 5.581217 48 H 3.437678 5.711752 5.399164 10.229286 6.520980 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086635 9.048506 7.955370 6.740413 27 C 8.739096 9.657155 9.422634 8.215968 7.123595 28 C 10.121005 11.043043 10.790858 9.565847 8.493951 29 C 10.854806 11.875919 11.752467 10.585758 9.433726 30 C 10.305458 11.423958 11.461801 10.391242 9.153568 31 C 8.942501 10.082152 10.175663 9.154062 7.887090 32 H 8.053747 8.509274 8.218758 7.431159 6.914237 33 H 9.089969 10.064605 10.129385 9.234869 8.168257 34 H 5.155056 6.041610 5.872900 4.756720 3.573805 35 H 6.798206 8.069749 8.394606 7.545755 6.169690 36 H 2.924849 4.245391 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326804 9.130197 8.762006 7.500264 6.509147 42 H 11.934105 12.945620 12.796048 11.609968 10.478163 43 H 11.013436 12.183991 12.307537 11.286108 10.016415 44 H 7.009683 8.170460 8.489848 7.732971 6.498112 45 H 5.364834 6.456170 6.741693 6.029244 4.846750 46 H 6.425383 7.411049 7.280338 6.125264 4.893870 47 H 6.780575 7.934233 8.075920 7.110746 5.798493 48 H 7.825671 8.926512 8.915916 7.805343 6.523518 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533410 5.463443 6.245015 7.015342 7.070325 33 H 3.044879 3.539220 3.907247 3.884205 3.429554 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287372 8.326562 9.605332 10.008500 9.167042 37 H 8.326584 9.166234 10.530202 11.147913 10.474847 38 H 10.060566 10.676098 12.062220 12.863702 12.365130 39 H 8.191980 8.270350 9.572098 10.686435 10.632202 40 H 5.930932 6.198309 7.549133 8.540847 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917606 4.969249 4.035042 45 H 3.457249 4.471187 5.688343 6.113788 5.417552 46 H 3.347465 3.694230 4.800336 5.516636 5.290003 47 H 4.007619 4.731012 5.656734 5.990202 5.435516 48 H 2.667858 3.178200 3.938754 4.281078 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966565 4.925387 0.000000 35 H 2.796664 7.125224 4.720290 3.515150 0.000000 36 H 7.805770 8.861801 8.518072 5.285649 5.201921 37 H 9.093325 8.518705 9.255022 5.684080 6.805465 38 H 11.009715 9.277809 10.904891 7.065650 8.938847 39 H 9.467686 7.466550 9.520802 5.037301 8.088513 40 H 7.143578 6.520140 7.581358 2.783058 5.628319 41 H 3.371842 5.124882 4.128236 3.185748 4.516331 42 H 3.388286 7.773738 4.646219 6.937073 6.028484 43 H 2.134549 7.863585 3.942386 6.556769 4.534119 44 H 2.799704 5.165080 2.694311 3.631153 2.580014 45 H 4.099136 4.604478 3.798626 2.526107 3.094584 46 H 4.288500 7.319819 6.177239 2.624040 3.062932 47 H 4.442076 8.545881 6.759353 3.893946 2.514804 48 H 3.111719 7.776596 5.647136 3.725480 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304687 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753694 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866620 10.172122 7.449923 5.536338 42 H 11.070711 12.230998 13.937745 11.671639 9.565957 43 H 9.655841 11.097121 13.091946 11.581322 9.260919 44 H 5.955718 7.009150 8.973063 8.261384 6.070422 45 H 4.829061 5.474649 7.277617 6.601006 4.538304 46 H 5.804386 6.861013 8.438261 6.353399 4.009251 47 H 5.388518 6.968871 8.867520 7.527514 5.133033 48 H 6.710709 8.105457 9.918219 8.070852 5.680688 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966560 4.506732 0.000000 45 H 4.552397 7.169208 6.066716 1.778070 0.000000 46 H 3.522717 6.479645 6.126799 4.755432 4.377638 47 H 4.895992 6.910687 6.020165 4.915373 4.848561 48 H 3.518284 5.183628 4.622048 4.442280 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924357809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000008 0.000005 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3119 1659. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2259 2152. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 -0.000002981 -0.000001262 2 9 -0.000000957 -0.000001343 -0.000000294 3 9 0.000001064 0.000002869 0.000000850 4 8 0.000000440 0.000000743 0.000000215 5 7 -0.000001914 0.000000855 0.000000871 6 7 -0.000002009 0.000001223 0.000001012 7 7 -0.000002967 0.000002234 0.000001748 8 7 0.000000533 -0.000000835 -0.000000545 9 7 0.000001290 0.000001261 0.000000161 10 6 -0.000002634 0.000002262 0.000001716 11 6 -0.000002541 0.000001160 0.000001191 12 6 -0.000001599 -0.000000297 0.000000384 13 6 -0.000000070 0.000000035 -0.000000007 14 6 0.000000558 -0.000001117 -0.000000607 15 6 0.000001867 -0.000000812 -0.000000807 16 6 0.000000508 -0.000001547 -0.000000722 17 6 0.000000087 -0.000002730 -0.000001185 18 6 0.000000491 -0.000001465 -0.000000713 19 6 0.000001015 0.000000843 -0.000000109 20 6 0.000000629 -0.000000933 -0.000000569 21 6 0.000000193 -0.000001482 -0.000000584 22 6 0.000000445 -0.000000912 -0.000000507 23 6 0.000001028 0.000000178 -0.000000190 24 6 0.000001372 0.000000731 0.000000052 25 6 0.000001252 0.000000164 -0.000000265 26 6 -0.000000039 0.000000428 0.000000188 27 6 0.000000517 0.000001437 0.000000419 28 6 0.000000478 0.000001837 0.000000733 29 6 0.000000099 0.000001209 0.000000413 30 6 -0.000000418 0.000000122 0.000000173 31 6 -0.000000486 -0.000000228 0.000000090 32 1 -0.000002797 0.000002938 0.000001971 33 1 -0.000002551 0.000000783 0.000001074 34 1 0.000000491 0.000000593 0.000000099 35 1 0.000000091 -0.000001721 -0.000000764 36 1 0.000000023 -0.000003304 -0.000001371 37 1 -0.000000287 -0.000002278 -0.000000849 38 1 0.000000026 -0.000001286 -0.000000553 39 1 0.000001830 0.000001598 0.000000115 40 1 0.000001546 0.000000574 -0.000000203 41 1 0.000000838 0.000002019 0.000000566 42 1 0.000000108 0.000001499 0.000000591 43 1 -0.000000808 -0.000000452 0.000000031 44 1 -0.000001849 -0.000000911 0.000000140 45 1 -0.000001446 -0.000000516 0.000000163 46 1 0.000002253 -0.000000187 -0.000000734 47 1 0.000002288 -0.000001632 -0.000001311 48 1 0.000001942 -0.000000625 -0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000063 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= 4.55D-13 DEPred=-7.07D-12 R=-6.43D-02 Trust test=-6.43D-02 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-9.08026360D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 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2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.161766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947524 6.664970 2 9 0 -2.011427 10.803174 2.889723 3 9 0 2.350512 9.529321 -0.057326 4 8 0 1.107022 8.410675 4.442310 5 7 0 1.134147 11.170768 5.057469 6 7 0 2.182780 10.901509 5.860772 7 7 0 2.701593 12.555790 4.412610 8 7 0 -0.483078 7.355951 6.490682 9 7 0 3.712701 4.224914 12.039306 10 6 0 3.095473 11.756188 5.439142 11 6 0 1.462062 12.153115 4.199055 12 6 0 -0.086746 10.392966 5.137948 13 6 0 -0.044984 9.172821 4.182740 14 6 0 -1.330252 8.307990 4.366148 15 6 0 -1.303609 7.079410 3.446990 16 6 0 -1.463267 7.860869 5.798777 17 6 0 -2.194703 7.255965 8.035853 18 6 0 -0.876007 7.013145 7.769684 19 6 0 2.938082 4.698216 11.320454 20 6 0 0.107467 6.424419 8.696818 21 6 0 -0.143008 6.371951 10.074296 22 6 0 0.779589 5.803740 10.938390 23 6 0 1.975763 5.285706 10.427643 24 6 0 2.242409 5.340216 9.055306 25 6 0 1.310176 5.907515 8.199268 26 6 0 0.061126 9.664452 2.744144 27 6 0 1.175338 9.353108 1.965868 28 6 0 1.265909 9.842398 0.671858 29 6 0 0.286738 10.640931 0.103437 30 6 0 -0.829751 10.957576 0.870878 31 6 0 -0.920156 10.467497 2.162857 32 1 0 4.075933 11.808989 5.890700 33 1 0 0.774320 12.537269 3.458035 34 1 0 0.973662 7.975158 5.303818 35 1 0 -2.195494 8.928296 4.118797 36 1 0 -2.751217 7.051471 8.938412 37 1 0 -1.057110 6.792481 10.479353 38 1 0 0.584374 5.766255 12.004021 39 1 0 3.171403 4.937474 8.667842 40 1 0 1.505821 5.947224 7.134005 41 1 0 1.965628 8.736278 2.373681 42 1 0 0.400114 11.002533 -0.911409 43 1 0 -1.629007 11.578398 0.483652 44 1 0 -0.935036 11.038169 4.903742 45 1 0 -0.171261 10.052952 6.171626 46 1 0 -0.415695 6.478950 3.655577 47 1 0 -2.191489 6.465250 3.611224 48 1 0 -1.283150 7.386046 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828334 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660498 4.226026 4.800454 0.000000 5 N 5.455311 3.837822 5.507724 2.827944 0.000000 6 N 5.987685 5.140834 6.077411 3.061624 1.348120 7 N 7.641823 5.253894 5.409538 4.441341 2.188839 8 N 2.555507 5.214029 7.458498 2.799409 4.384330 9 N 9.343823 12.639383 13.278585 9.056739 10.180367 10 C 7.260463 5.786898 5.977045 4.017470 2.082112 11 C 6.584025 3.949913 5.078427 3.767105 1.345142 12 C 4.072485 2.987838 5.803187 2.416293 1.449839 13 C 4.022182 2.863012 4.882997 1.405476 2.479374 14 C 2.842632 2.978216 5.882755 2.440625 3.840142 15 C 3.723275 3.831184 5.624491 2.928152 5.027475 16 C 1.734116 4.173755 7.184887 2.957817 4.272181 17 C 1.716956 6.252913 9.556499 5.014808 5.939503 18 C 2.539531 6.282317 8.831968 4.117878 5.355619 19 C 8.188708 11.525856 12.374923 8.027702 9.185483 20 C 3.984514 7.575325 9.555455 4.800538 6.068506 21 C 4.696658 8.645508 10.901211 6.118679 7.058918 22 C 6.071680 9.877506 11.715525 7.007309 7.969688 23 C 6.755360 10.156789 11.317389 6.807669 8.011307 24 C 6.293537 9.271108 10.029974 5.656550 7.155857 25 C 4.977569 7.949325 9.075854 4.519050 6.132186 26 C 5.240838 2.369252 3.620467 2.355764 2.961728 27 C 6.417438 3.621003 2.346359 2.650587 3.586583 28 C 7.575755 4.072216 1.343909 4.036259 4.584268 29 C 7.801878 3.615422 2.349614 4.946992 5.053837 30 C 6.868980 2.344341 3.607707 4.795093 4.629243 31 C 5.549118 1.353472 4.062838 3.679113 3.618499 32 H 8.065838 6.861011 6.599468 4.739283 3.123412 33 H 6.731876 3.330232 4.887729 4.255380 2.134242 34 H 4.165480 4.768257 5.749175 0.974504 3.209106 35 H 2.834441 2.249371 6.202210 3.358453 4.122657 36 H 2.452820 7.156060 10.634411 6.078518 6.864866 37 H 4.417722 8.637062 11.407181 6.614220 7.305329 38 H 6.771089 10.732155 12.757587 8.027802 8.818481 39 H 7.120636 9.729070 9.893811 5.846360 7.485931 40 H 4.918540 7.346102 8.078377 3.670539 5.633432 41 H 6.582492 4.511687 2.585895 2.263282 3.717636 42 H 8.834335 4.505982 2.589182 5.989971 6.016195 43 H 7.291887 2.556638 4.508652 5.761188 5.359196 44 H 4.094736 2.295672 6.138701 3.359560 2.079118 45 H 3.531334 3.836656 6.740428 2.705848 2.048158 46 H 4.207397 4.672451 5.544576 2.582475 5.136192 47 H 3.481065 4.401201 6.593677 3.918618 5.940824 48 H 4.619241 3.528192 4.881575 3.307363 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441959 0.000000 9 N 9.224525 11.339855 7.628577 0.000000 10 C 1.319566 1.359512 5.768349 10.033106 0.000000 11 C 2.201648 1.320678 5.661087 11.375029 2.088874 12 C 2.435537 3.602604 3.348199 10.005469 3.474997 13 C 3.281324 4.363600 2.969771 10.016368 4.256149 14 C 4.615370 5.856769 2.477444 10.048892 5.712130 15 C 5.708739 6.853087 3.164460 10.350817 6.722562 16 C 4.747947 6.427270 1.301709 8.885663 6.007076 17 C 6.097813 8.074017 2.308075 7.753214 7.414908 18 C 5.302782 7.402032 1.381215 6.860040 6.610638 19 C 8.298160 10.464975 6.488034 1.157928 9.188557 20 C 5.691609 7.916921 2.466481 5.385886 6.925922 21 C 6.609082 8.853604 3.731781 4.830893 7.807843 22 C 7.330647 9.584888 4.877067 3.508255 8.428326 23 C 7.241298 9.463697 5.082467 2.596092 8.246576 24 C 6.413781 8.592438 4.250737 3.508549 7.414112 25 C 5.583007 7.776527 2.869318 4.832098 6.709139 26 C 3.968009 4.256252 4.434173 11.372010 4.565702 27 C 4.310773 4.309660 5.216601 11.584936 4.639541 28 C 5.374681 4.839102 6.565066 12.913629 5.453154 29 C 6.067107 5.297847 7.223615 13.977392 6.132091 30 C 5.829025 5.250576 6.683867 13.809286 6.075706 31 C 4.846768 4.747570 5.348161 12.568908 5.340416 32 H 2.099629 2.152039 6.401102 9.770132 1.080738 33 H 3.229956 2.150799 6.133845 12.303152 3.150019 34 H 3.214917 4.976161 1.978422 8.181287 4.337808 35 H 5.108555 6.101352 3.321216 10.943630 6.142851 36 H 6.974166 8.972934 3.350902 7.706310 8.280280 37 H 6.979418 9.173273 4.068968 5.637105 8.202807 38 H 8.164879 10.402400 5.836394 3.487608 9.234855 39 H 6.665338 8.738791 4.893290 3.488196 7.544875 40 H 5.159877 7.246310 2.520733 5.647889 6.256486 41 H 4.110375 4.391759 4.985094 10.808745 4.448984 42 H 7.003609 6.004547 8.298707 14.987674 6.939917 43 H 6.625807 5.928415 7.431462 14.701725 6.849029 44 H 3.264255 3.971077 4.035018 10.905878 4.128826 45 H 2.521545 4.196621 2.733650 9.136786 3.756208 46 H 5.583367 6.871576 2.968415 9.613077 6.584728 47 H 6.623828 7.853608 3.464578 10.531436 7.699823 48 H 6.029617 6.830797 4.169457 11.308859 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339702 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551046 1.534591 0.000000 16 C 5.435075 2.956861 2.518794 1.506664 2.483359 17 C 7.216302 4.762574 4.810624 3.914175 4.677915 18 C 6.680961 4.355704 4.268603 3.669743 4.344297 19 C 10.414820 8.933261 8.936875 8.922528 9.254916 20 C 7.408289 5.334102 5.287141 4.936555 5.475477 21 C 8.397413 6.367045 6.524179 6.143349 6.765255 22 C 9.284339 7.446923 7.594039 7.342823 7.879601 23 C 9.285499 7.636683 7.628361 7.536952 7.918407 24 C 8.402839 6.804480 6.607794 6.599984 6.859465 25 C 7.418374 5.607347 5.350811 5.237074 5.548815 26 C 3.205126 2.506571 1.523981 2.531170 3.006482 27 C 3.592961 3.568788 2.536969 3.623755 3.675405 28 C 4.221257 4.698804 3.806976 4.768883 4.683789 29 C 4.521303 5.054431 4.348114 5.121326 5.137410 30 C 4.214082 4.367920 3.843128 4.414490 4.679857 31 C 3.558424 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460902 5.181551 6.618768 7.568362 33 H 1.081515 2.856847 3.537791 4.810478 5.840046 34 H 4.349064 2.645330 1.931024 2.509586 3.071830 35 H 4.876845 2.762381 2.165311 1.092980 2.159899 36 H 8.138796 5.719137 5.868581 4.950109 5.679090 37 H 8.632772 6.514269 6.807184 6.304177 7.042529 38 H 10.123231 8.306613 8.554135 8.274256 8.860679 39 H 8.657793 7.268981 6.956972 7.080243 7.202147 40 H 6.865051 5.126904 4.638905 4.612761 4.771669 41 H 3.906449 3.820737 2.739676 3.875072 3.819046 42 H 5.344943 6.099452 5.431050 6.173114 6.106488 43 H 4.867158 5.044431 4.688196 5.085135 5.397050 44 H 2.736013 1.091208 2.188963 2.810531 4.234353 45 H 3.312018 1.091441 2.178588 2.765484 4.189010 46 H 6.001457 4.198232 2.769886 2.164881 1.091995 47 H 6.785705 4.710392 3.502150 2.169638 1.092015 48 H 5.788091 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402282 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263964 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487239 3.722135 1.400448 26 C 3.861020 6.236326 5.758793 10.319568 6.777484 27 C 4.886738 7.252579 6.585418 10.596394 7.417766 28 C 6.136788 8.537792 7.935466 11.943675 8.799122 29 C 6.574813 8.974339 8.560616 12.967921 9.573782 30 C 5.854496 8.179357 7.946961 12.750286 9.092482 31 C 4.506595 6.813992 6.585667 11.490526 7.752105 32 H 6.802855 8.040683 7.145097 9.018871 7.253731 33 H 5.688109 7.593660 7.199294 11.311510 8.078148 34 H 2.489311 4.244972 3.229123 7.127216 3.829821 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734891 2.724664 4.588568 2.160819 38 H 6.861872 5.068418 4.649415 2.673558 3.405615 39 H 6.185300 5.879617 4.636446 2.673580 3.405811 40 H 3.776288 4.027408 2.685774 4.597580 2.150696 41 H 4.924931 7.180520 6.337265 9.863892 6.984233 42 H 7.639950 10.041082 9.638728 13.993004 10.647196 43 H 6.488301 8.720044 8.631037 13.624665 9.850631 44 H 3.342956 5.069708 4.941449 9.816834 6.063078 45 H 2.571677 3.923365 3.505835 8.053052 4.429507 46 H 2.756884 4.791183 4.174102 8.553898 5.068607 47 H 2.695079 4.494729 4.395847 9.426937 5.581231 48 H 3.437677 5.711744 5.399169 10.229312 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038244 9.086636 9.048503 7.955362 6.740406 27 C 8.739104 9.657162 9.422636 8.215965 7.123592 28 C 10.121012 11.043049 10.790861 9.565846 8.493948 29 C 10.854810 11.875922 11.752466 10.585755 9.433723 30 C 10.305458 11.423957 11.461796 10.391235 9.153562 31 C 8.942501 10.082149 10.175657 9.154053 7.887082 32 H 8.053776 8.509293 8.218746 7.431122 6.914209 33 H 9.089969 10.064598 10.129366 9.234842 8.168235 34 H 5.155063 6.041615 5.872898 4.756711 3.573796 35 H 6.798203 8.069747 8.394604 7.545755 6.169690 36 H 2.924848 4.245390 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326815 9.130208 8.762012 7.500264 6.509145 42 H 11.934110 12.945623 12.796049 11.609965 10.478160 43 H 11.013434 12.183987 12.307530 11.286099 10.016408 44 H 7.009673 8.170443 8.489820 7.732936 6.498082 45 H 5.364829 6.456156 6.741663 6.029204 4.846713 46 H 6.425399 7.411070 7.280369 6.125300 4.893903 47 H 6.780581 7.934246 8.075945 7.110780 5.798523 48 H 7.825680 8.926526 8.915939 7.805371 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533401 5.463433 6.245000 7.015324 7.070308 33 H 3.044891 3.539245 3.907271 3.884220 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065982 36 H 7.287380 8.326568 9.605336 10.008505 9.167049 37 H 8.326591 9.166245 10.530212 11.147920 10.474850 38 H 10.060569 10.676108 12.062229 12.863707 12.365130 39 H 8.191968 8.270342 9.572093 10.686429 10.632192 40 H 5.930920 6.198299 7.549125 8.540840 8.353759 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990515 4.917608 4.969252 4.035043 45 H 3.457249 4.471186 5.688342 6.113788 5.417553 46 H 3.347461 3.694224 4.800329 5.516629 5.289998 47 H 4.007618 4.731009 5.656731 5.990200 5.435514 48 H 2.667858 3.178198 3.938751 4.281074 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376309 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966566 4.925394 0.000000 35 H 2.796664 7.125225 4.720285 3.515152 0.000000 36 H 7.805778 8.861857 8.518094 5.285659 5.201921 37 H 9.093327 8.518756 9.255032 5.684093 6.805460 38 H 11.009714 9.277840 10.904888 7.065657 8.938844 39 H 9.467674 7.466486 9.520766 5.037286 8.088514 40 H 7.143567 6.520090 7.581329 2.783037 5.628322 41 H 3.371842 5.124877 4.128265 3.185750 4.516330 42 H 3.388286 7.773719 4.646233 6.937074 6.028483 43 H 2.134549 7.863566 3.942381 6.556769 4.534118 44 H 2.799704 5.165080 2.694303 3.631146 2.580011 45 H 4.099137 4.604481 3.798622 2.526096 3.094588 46 H 4.288496 7.319823 6.177247 2.624052 3.062932 47 H 4.442076 8.545884 6.759357 3.893955 2.514805 48 H 3.111717 7.776596 5.647143 3.725491 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304686 0.000000 38 H 4.709130 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753696 4.298188 4.959725 2.479196 0.000000 41 H 8.257293 8.866634 10.172136 7.449917 5.536328 42 H 11.070715 12.231005 13.937750 11.671634 9.565951 43 H 9.655847 11.097121 13.091943 11.581311 9.260911 44 H 5.955739 7.009151 8.973051 8.261341 6.070385 45 H 4.829096 5.474660 7.277609 6.600955 4.538257 46 H 5.804376 6.861022 8.438281 6.353442 4.009291 47 H 5.388495 6.968866 8.867528 7.527556 5.133074 48 H 6.710697 8.105459 9.918231 8.070887 5.680719 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484837 5.966563 4.506733 0.000000 45 H 4.552396 7.169209 6.066717 1.778070 0.000000 46 H 3.522710 6.479638 6.126794 4.755429 4.377640 47 H 4.895989 6.910684 6.020164 4.915371 4.848565 48 H 3.518283 5.183624 4.622045 4.442278 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922209396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000022 -0.000012 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1443 955. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000036 -0.000002959 -0.000001198 2 9 -0.000001060 -0.000001270 -0.000000239 3 9 0.000000984 0.000002894 0.000000969 4 8 0.000000366 0.000000997 0.000000203 5 7 -0.000002242 0.000000658 0.000000916 6 7 -0.000002089 0.000001588 0.000001322 7 7 -0.000002880 0.000002169 0.000001657 8 7 0.000000736 -0.000000887 -0.000000509 9 7 0.000001347 0.000001213 0.000000192 10 6 -0.000002557 0.000002163 0.000001567 11 6 -0.000002420 0.000001198 0.000001196 12 6 -0.000001221 -0.000000158 0.000000187 13 6 -0.000000041 -0.000000233 0.000000055 14 6 0.000000554 -0.000001048 -0.000000627 15 6 0.000001816 -0.000000959 -0.000000940 16 6 0.000000300 -0.000001516 -0.000000771 17 6 0.000000277 -0.000002599 -0.000001167 18 6 0.000000384 -0.000001550 -0.000000705 19 6 0.000001133 0.000000753 -0.000000010 20 6 0.000000585 -0.000000892 -0.000000578 21 6 0.000000207 -0.000001415 -0.000000690 22 6 0.000000309 -0.000000856 -0.000000418 23 6 0.000000946 0.000000214 -0.000000115 24 6 0.000001399 0.000000739 -0.000000243 25 6 0.000001200 0.000000159 -0.000000265 26 6 0.000000006 0.000000376 0.000000162 27 6 0.000000414 0.000001523 0.000000550 28 6 0.000000623 0.000001875 0.000000436 29 6 0.000000051 0.000001140 0.000000556 30 6 -0.000000491 0.000000111 0.000000156 31 6 -0.000000376 -0.000000313 -0.000000084 32 1 -0.000002818 0.000002921 0.000002027 33 1 -0.000002630 0.000000847 0.000001078 34 1 0.000000502 0.000000505 0.000000093 35 1 0.000000143 -0.000001773 -0.000000725 36 1 0.000000016 -0.000003284 -0.000001376 37 1 -0.000000269 -0.000002275 -0.000000865 38 1 0.000000052 -0.000001281 -0.000000554 39 1 0.000001838 0.000001555 0.000000144 40 1 0.000001521 0.000000557 -0.000000181 41 1 0.000000881 0.000002011 0.000000610 42 1 0.000000138 0.000001510 0.000000573 43 1 -0.000000810 -0.000000462 0.000000045 44 1 -0.000001840 -0.000000911 0.000000191 45 1 -0.000001519 -0.000000617 0.000000161 46 1 0.000002260 -0.000000201 -0.000000703 47 1 0.000002291 -0.000001616 -0.000001308 48 1 0.000001947 -0.000000600 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003284 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000040 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= -3.27D-11 DEPred=-2.16D-11 R= 1.51D+00 Trust test= 1.51D+00 RLast= 8.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.52594376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 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0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.583233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947535 6.664973 2 9 0 -2.011433 10.803166 2.889716 3 9 0 2.350519 9.529329 -0.057321 4 8 0 1.107022 8.410683 4.442312 5 7 0 1.134140 11.170771 5.057474 6 7 0 2.182764 10.901516 5.860790 7 7 0 2.701597 12.555780 4.412616 8 7 0 -0.483078 7.355950 6.490681 9 7 0 3.712704 4.224905 12.039297 10 6 0 3.095464 11.756186 5.439160 11 6 0 1.462067 12.153108 4.199054 12 6 0 -0.086754 10.392970 5.137945 13 6 0 -0.044987 9.172823 4.182739 14 6 0 -1.330252 8.307988 4.366147 15 6 0 -1.303604 7.079406 3.446991 16 6 0 -1.463267 7.860870 5.798777 17 6 0 -2.194699 7.255977 8.035857 18 6 0 -0.876005 7.013150 7.769685 19 6 0 2.938084 4.698209 11.320447 20 6 0 0.107469 6.424421 8.696817 21 6 0 -0.142999 6.371962 10.074296 22 6 0 0.779598 5.803749 10.938388 23 6 0 1.975765 5.285702 10.427638 24 6 0 2.242404 5.340203 9.055300 25 6 0 1.310171 5.907506 8.199263 26 6 0 0.061125 9.664452 2.744142 27 6 0 1.175340 9.353113 1.965870 28 6 0 1.265912 9.842402 0.671859 29 6 0 0.286739 10.640929 0.103435 30 6 0 -0.829754 10.957570 0.870873 31 6 0 -0.920160 10.467492 2.162852 32 1 0 4.075920 11.808988 5.890727 33 1 0 0.774333 12.537258 3.458024 34 1 0 0.973660 7.975162 5.303819 35 1 0 -2.195496 8.928291 4.118794 36 1 0 -2.751211 7.051488 8.938418 37 1 0 -1.057096 6.792501 10.479355 38 1 0 0.584387 5.766270 12.004021 39 1 0 3.171393 4.937451 8.667833 40 1 0 1.505811 5.947207 7.133999 41 1 0 1.965632 8.736286 2.373686 42 1 0 0.400116 11.002531 -0.911411 43 1 0 -1.629010 11.578389 0.483644 44 1 0 -0.935043 11.038173 4.903733 45 1 0 -0.171277 10.052957 6.171623 46 1 0 -0.415690 6.478949 3.655582 47 1 0 -2.191484 6.465245 3.611224 48 1 0 -1.283143 7.386040 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455298 3.837830 5.507725 2.827940 0.000000 6 N 5.987664 5.140841 6.077423 3.061625 1.348120 7 N 7.641811 5.253907 5.409528 4.441327 2.188839 8 N 2.555507 5.214031 7.458497 2.799409 4.384328 9 N 9.343823 12.639387 13.278578 9.056737 10.180369 10 C 7.260444 5.786909 5.977051 4.017462 2.082112 11 C 6.584017 3.949926 5.078414 3.767092 1.345142 12 C 4.072475 2.987839 5.803186 2.416293 1.449838 13 C 4.022178 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882756 2.440626 3.840141 15 C 3.723281 3.831183 5.624495 2.928153 5.027476 16 C 1.734116 4.173755 7.184887 2.957816 4.272177 17 C 1.716956 6.252912 9.556498 5.014804 5.939489 18 C 2.539531 6.282318 8.831967 4.117876 5.355612 19 C 8.188708 11.525861 12.374917 8.027701 9.185484 20 C 3.984514 7.575327 9.555452 4.800536 6.068501 21 C 4.696658 8.645508 10.901205 6.118674 7.058906 22 C 6.071681 9.877508 11.715518 7.007304 7.969679 23 C 6.755360 10.156792 11.317384 6.807668 8.011306 24 C 6.293536 9.271113 10.029971 5.656553 7.155864 25 C 4.977569 7.949330 9.075853 4.519053 6.132193 26 C 5.240836 2.369252 3.620467 2.355763 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586585 28 C 7.575755 4.072216 1.343909 4.036258 4.584271 29 C 7.801878 3.615422 2.349614 4.946991 5.053842 30 C 6.868979 2.344341 3.607707 4.795093 4.629250 31 C 5.549116 1.353472 4.062838 3.679113 3.618506 32 H 8.065816 6.861021 6.599479 4.739276 3.123412 33 H 6.731874 3.330246 4.887704 4.255365 2.134242 34 H 4.165477 4.768258 5.749174 0.974504 3.209105 35 H 2.834441 2.249371 6.202212 3.358453 4.122658 36 H 2.452820 7.156057 10.634409 6.078514 6.864850 37 H 4.417723 8.637061 11.407174 6.614212 7.305310 38 H 6.771090 10.732156 12.757578 8.027795 8.818468 39 H 7.120635 9.729077 9.893811 5.846365 7.485945 40 H 4.918539 7.346107 8.078380 3.670548 5.633446 41 H 6.582491 4.511687 2.585894 2.263282 3.717635 42 H 8.834336 4.505982 2.589182 5.989970 6.016201 43 H 7.291886 2.556638 4.508652 5.761188 5.359204 44 H 4.094731 2.295673 6.138696 3.359560 2.079119 45 H 3.531317 3.836653 6.740429 2.705850 2.048157 46 H 4.207402 4.672452 5.544581 2.582478 5.136192 47 H 3.481075 4.401199 6.593681 3.918619 5.940823 48 H 4.619247 3.528191 4.881579 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480459 6.441952 0.000000 9 N 9.224522 11.339845 7.628576 0.000000 10 C 1.319566 1.359512 5.768339 10.033095 0.000000 11 C 2.201648 1.320678 5.661084 11.375025 2.088874 12 C 2.435536 3.602604 3.348202 10.005478 3.474997 13 C 3.281327 4.363596 2.969772 10.016369 4.256147 14 C 4.615369 5.856766 2.477443 10.048891 5.712127 15 C 5.708740 6.853082 3.164457 10.350809 6.722560 16 C 4.747938 6.427264 1.301709 8.885663 6.007066 17 C 6.097790 8.074001 2.308075 7.753215 7.414886 18 C 5.302767 7.402020 1.381215 6.860040 6.610621 19 C 8.298155 10.464965 6.488034 1.157928 9.188545 20 C 5.691597 7.916908 2.466481 5.385886 6.925905 21 C 6.609059 8.853584 3.731780 4.830894 7.807817 22 C 7.330628 9.584869 4.877067 3.508256 8.428302 23 C 7.241292 9.463686 5.082466 2.596092 8.246563 24 C 6.413786 8.592434 4.250736 3.508548 7.414110 25 C 5.583011 7.776523 2.869318 4.832098 6.709136 26 C 3.968019 4.256251 4.434173 11.372010 4.565708 27 C 4.310783 4.309652 5.216600 11.584933 4.639545 28 C 5.374694 4.839098 6.565066 12.913625 5.453163 29 C 6.067121 5.297852 7.223615 13.977389 6.132104 30 C 5.829037 5.250587 6.683868 13.809287 6.075719 31 C 4.846778 4.747579 5.348162 12.568910 5.340427 32 H 2.099629 2.152039 6.401090 9.770116 1.080738 33 H 3.229956 2.150799 6.133844 12.303150 3.150019 34 H 3.214917 4.976150 1.978421 8.181287 4.337800 35 H 5.108554 6.101355 3.321217 10.943630 6.142851 36 H 6.974139 8.972917 3.350902 7.706311 8.280254 37 H 6.979387 9.173248 4.068967 5.637106 8.202774 38 H 8.164854 10.402377 5.836393 3.487609 9.234826 39 H 6.665354 8.738793 4.893290 3.488196 7.544882 40 H 5.159894 7.246314 2.520733 5.647889 6.256494 41 H 4.110384 4.391744 4.985093 10.808740 4.448983 42 H 7.003623 6.004553 8.298707 14.987671 6.939931 43 H 6.625819 5.928430 7.431463 14.701726 6.849044 44 H 3.264253 3.971080 4.035026 10.905890 4.128827 45 H 2.521543 4.196622 2.733654 9.136799 3.756207 46 H 5.583368 6.871569 2.968410 9.613065 6.584724 47 H 6.623827 7.853604 3.464575 10.531428 7.699820 48 H 6.029621 6.830794 4.169454 11.308850 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518793 1.506664 2.483360 17 C 7.216293 4.762567 4.810621 3.914175 4.677918 18 C 6.680955 4.355704 4.268601 3.669743 4.344296 19 C 10.414816 8.933269 8.936877 8.922527 9.254909 20 C 7.408283 5.334105 5.287140 4.936554 5.475473 21 C 8.397402 6.367043 6.524176 6.143348 6.765253 22 C 9.284329 7.446923 7.594037 7.342822 7.879598 23 C 9.285495 7.636689 7.628362 7.536951 7.918401 24 C 8.402841 6.804492 6.607797 6.599983 6.859456 25 C 7.418376 5.607358 5.350815 5.237073 5.548807 26 C 3.205123 2.506571 1.523981 2.531171 3.006484 27 C 3.592951 3.568787 2.536968 3.623756 3.675408 28 C 4.221249 4.698803 3.806976 4.768884 4.683793 29 C 4.521302 5.054431 4.348114 5.121327 5.137412 30 C 4.214088 4.367920 3.843129 4.414491 4.679858 31 C 3.558430 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460902 5.181550 6.618764 7.568360 33 H 1.081515 2.856847 3.537785 4.810478 5.840042 34 H 4.349055 2.645334 1.931024 2.509585 3.071827 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138784 5.719128 5.868577 4.950109 5.679094 37 H 8.632756 6.514262 6.807178 6.304176 7.042530 38 H 10.123218 8.306611 8.554132 8.274255 8.860677 39 H 8.657799 7.268997 6.956978 7.080242 7.202136 40 H 6.865059 5.126920 4.638913 4.612759 4.771658 41 H 3.906433 3.820735 2.739676 3.875073 3.819049 42 H 5.344943 6.099451 5.431050 6.173115 6.106491 43 H 4.867169 5.044431 4.688196 5.085136 5.397051 44 H 2.736017 1.091208 2.188964 2.810534 4.234355 45 H 3.312020 1.091441 2.178587 2.765481 4.189008 46 H 6.001451 4.198233 2.769887 2.164881 1.091995 47 H 6.785703 4.710392 3.502151 2.169638 1.092015 48 H 5.788088 4.239786 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319568 6.777483 27 C 4.886738 7.252577 6.585416 10.596392 7.417764 28 C 6.136788 8.537791 7.935465 11.943672 8.799121 29 C 6.574814 8.974338 8.560616 12.967919 9.573781 30 C 5.854497 8.179356 7.946961 12.750287 9.092482 31 C 4.506595 6.813990 6.585667 11.490528 7.752106 32 H 6.802844 8.040656 7.145076 9.018853 7.253710 33 H 5.688109 7.593657 7.199292 11.311508 8.078145 34 H 2.489309 4.244968 3.229121 7.127215 3.829820 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734892 2.724664 4.588568 2.160818 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776288 4.027406 2.685774 4.597580 2.150696 41 H 4.924931 7.180518 6.337263 9.863887 6.984230 42 H 7.639951 10.041082 9.638727 13.993002 10.647195 43 H 6.488302 8.720044 8.631038 13.624666 9.850632 44 H 3.342959 5.069707 4.941454 9.816846 6.063086 45 H 2.571672 3.923353 3.505833 8.053064 4.429512 46 H 2.756884 4.791185 4.174099 8.553887 5.068601 47 H 2.695080 4.494735 4.395848 9.426930 5.581228 48 H 3.437677 5.711746 5.399167 10.229304 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086633 9.048503 7.955364 6.740409 27 C 8.739099 9.657157 9.422634 8.215965 7.123593 28 C 10.121008 11.043045 10.790858 9.565846 8.493949 29 C 10.854807 11.875918 11.752465 10.585755 9.433724 30 C 10.305456 11.423955 11.461796 10.391237 9.153564 31 C 8.942499 10.082149 10.175658 9.154056 7.887085 32 H 8.053743 8.509261 8.218727 7.431116 6.914203 33 H 9.089963 10.064593 10.129364 9.234844 8.168237 34 H 5.155059 6.041611 5.872898 4.756714 3.573799 35 H 6.798203 8.069747 8.394604 7.545755 6.169690 36 H 2.924850 4.245391 5.261186 5.279996 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326809 9.130201 8.762007 7.500263 6.509146 42 H 11.934106 12.945620 12.796047 11.609965 10.478161 43 H 11.013433 12.183987 12.307531 11.286102 10.016411 44 H 7.009677 8.170449 8.489831 7.732951 6.498095 45 H 5.364828 6.456159 6.741674 6.029220 4.846729 46 H 6.425394 7.411064 7.280359 6.125288 4.893892 47 H 6.780582 7.934244 8.075938 7.110769 5.798514 48 H 7.825678 8.926522 8.915932 7.805362 6.523534 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533408 5.463441 6.245013 7.015340 7.070324 33 H 3.044882 3.539225 3.907251 3.884209 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065983 36 H 7.287377 8.326566 9.605335 10.008504 9.167047 37 H 8.326586 9.166239 10.530206 11.147915 10.474847 38 H 10.060566 10.676101 12.062222 12.863703 12.365127 39 H 8.191973 8.270345 9.572094 10.686431 10.632196 40 H 5.930926 6.198304 7.549129 8.540843 8.353763 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917604 4.969247 4.035040 45 H 3.457249 4.471187 5.688343 6.113787 5.417552 46 H 3.347463 3.694228 4.800334 5.516633 5.290001 47 H 4.007618 4.731012 5.656734 5.990201 5.435515 48 H 2.667858 3.178200 3.938754 4.281077 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376321 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966558 4.925384 0.000000 35 H 2.796664 7.125224 4.720291 3.515151 0.000000 36 H 7.805775 8.861825 8.518090 5.285655 5.201921 37 H 9.093324 8.518715 9.255023 5.684086 6.805461 38 H 11.009712 9.277802 10.904881 7.065652 8.938844 39 H 9.467678 7.466492 9.520771 5.037291 8.088514 40 H 7.143572 6.520097 7.581334 2.783046 5.628321 41 H 3.371842 5.124879 4.128241 3.185749 4.516331 42 H 3.388286 7.773736 4.646223 6.937074 6.028485 43 H 2.134549 7.863584 3.942388 6.556769 4.534119 44 H 2.799702 5.165080 2.694308 3.631150 2.580014 45 H 4.099135 4.604479 3.798625 2.526102 3.094583 46 H 4.288498 7.319819 6.177240 2.624049 3.062932 47 H 4.442075 8.545880 6.759355 3.893952 2.514804 48 H 3.111717 7.776596 5.647138 3.725487 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753694 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866626 10.172128 7.449919 5.536333 42 H 11.070715 12.231000 13.937746 11.671635 9.565954 43 H 9.655846 11.097119 13.091942 11.581316 9.260915 44 H 5.955737 7.009150 8.973054 8.261359 6.070402 45 H 4.829082 5.474651 7.277608 6.600977 4.538279 46 H 5.804379 6.861020 8.438275 6.353427 4.009277 47 H 5.388503 6.968871 8.867528 7.527542 5.133059 48 H 6.710701 8.105459 9.918227 8.070875 5.680708 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506730 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522715 6.479642 6.126796 4.755432 4.377640 47 H 4.895992 6.910686 6.020164 4.915373 4.848562 48 H 3.518286 5.183627 4.622045 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925204816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000001 0.000005 -0.000005 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 -0.000002948 -0.000001232 2 9 -0.000000949 -0.000001340 -0.000000299 3 9 0.000001026 0.000002886 0.000000893 4 8 0.000000491 0.000000826 0.000000220 5 7 -0.000001939 0.000000849 0.000000834 6 7 -0.000001987 0.000001287 0.000001108 7 7 -0.000003056 0.000002210 0.000001784 8 7 0.000000591 -0.000000887 -0.000000504 9 7 0.000001232 0.000001271 0.000000120 10 6 -0.000002621 0.000002213 0.000001671 11 6 -0.000002526 0.000001171 0.000001146 12 6 -0.000001426 -0.000000273 0.000000326 13 6 -0.000000150 -0.000000041 0.000000086 14 6 0.000000574 -0.000001054 -0.000000616 15 6 0.000001810 -0.000000845 -0.000000843 16 6 0.000000478 -0.000001569 -0.000000682 17 6 0.000000113 -0.000002680 -0.000001129 18 6 0.000000511 -0.000001457 -0.000000848 19 6 0.000001251 0.000000723 0.000000085 20 6 0.000000603 -0.000000924 -0.000000528 21 6 0.000000175 -0.000001444 -0.000000638 22 6 0.000000283 -0.000000860 -0.000000469 23 6 0.000000962 0.000000206 -0.000000261 24 6 0.000001372 0.000000755 -0.000000129 25 6 0.000001253 0.000000162 -0.000000273 26 6 -0.000000005 0.000000413 0.000000157 27 6 0.000000586 0.000001427 0.000000410 28 6 0.000000505 0.000001841 0.000000646 29 6 0.000000091 0.000001194 0.000000439 30 6 -0.000000398 0.000000095 0.000000184 31 6 -0.000000613 -0.000000172 0.000000010 32 1 -0.000002791 0.000002934 0.000001995 33 1 -0.000002558 0.000000820 0.000001076 34 1 0.000000467 0.000000570 0.000000099 35 1 0.000000105 -0.000001735 -0.000000769 36 1 0.000000023 -0.000003311 -0.000001365 37 1 -0.000000270 -0.000002289 -0.000000850 38 1 0.000000037 -0.000001305 -0.000000507 39 1 0.000001856 0.000001583 0.000000133 40 1 0.000001549 0.000000579 -0.000000188 41 1 0.000000843 0.000002020 0.000000597 42 1 0.000000115 0.000001496 0.000000595 43 1 -0.000000813 -0.000000461 0.000000047 44 1 -0.000001881 -0.000000913 0.000000139 45 1 -0.000001477 -0.000000571 0.000000200 46 1 0.000002284 -0.000000203 -0.000000717 47 1 0.000002299 -0.000001624 -0.000001318 48 1 0.000001953 -0.000000624 -0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000045 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= 1.86D-11 DEPred=-5.58D-12 R=-3.34D+00 Trust test=-3.34D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-4.19694518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23711 0.00000 0.00000 -0.00001 -0.00001 1.23710 D6 -0.88269 -0.00000 0.00000 -0.00001 -0.00001 -0.88269 D7 -2.98088 0.00000 0.00000 -0.00001 -0.00001 -2.98089 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 0.00000 0.00000 0.00001 0.00001 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 -0.00000 0.00000 -0.00001 -0.00001 -3.07922 D13 0.07110 0.00000 0.00000 -0.00001 -0.00001 0.07109 D14 -1.57195 0.00000 0.00000 0.00001 0.00001 -1.57195 D15 2.57305 0.00000 0.00000 0.00001 0.00001 2.57306 D16 0.52041 0.00000 0.00000 0.00001 0.00001 0.52042 D17 1.49293 0.00000 0.00000 0.00001 0.00001 1.49295 D18 -0.64525 0.00000 0.00000 0.00002 0.00002 -0.64524 D19 -2.69789 0.00000 0.00000 0.00002 0.00002 -2.69787 D20 -0.00318 0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13749 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12764 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14122 0.00000 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D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.044354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947515 6.664967 2 9 0 -2.011425 10.803177 2.889725 3 9 0 2.350509 9.529319 -0.057329 4 8 0 1.107022 8.410673 4.442308 5 7 0 1.134151 11.170766 5.057468 6 7 0 2.182786 10.901503 5.860768 7 7 0 2.701596 12.555788 4.412610 8 7 0 -0.483077 7.355954 6.490683 9 7 0 3.712702 4.224919 12.039310 10 6 0 3.095478 11.756183 5.439139 11 6 0 1.462065 12.153115 4.199057 12 6 0 -0.086743 10.392965 5.137948 13 6 0 -0.044984 9.172820 4.182739 14 6 0 -1.330253 8.307991 4.366149 15 6 0 -1.303613 7.079412 3.446989 16 6 0 -1.463267 7.860869 5.798778 17 6 0 -2.194705 7.255958 8.035850 18 6 0 -0.876008 7.013144 7.769684 19 6 0 2.938083 4.698220 11.320457 20 6 0 0.107467 6.424420 8.696818 21 6 0 -0.143012 6.371946 10.074295 22 6 0 0.779585 5.803736 10.938390 23 6 0 1.975763 5.285710 10.427645 24 6 0 2.242413 5.340226 9.055309 25 6 0 1.310180 5.907525 8.199270 26 6 0 0.061126 9.664452 2.744143 27 6 0 1.175337 9.353107 1.965867 28 6 0 1.265907 9.842397 0.671856 29 6 0 0.286736 10.640930 0.103436 30 6 0 -0.829752 10.957577 0.870879 31 6 0 -0.920156 10.467498 2.162857 32 1 0 4.075939 11.808981 5.890695 33 1 0 0.774321 12.537272 3.458040 34 1 0 0.973662 7.975157 5.303817 35 1 0 -2.195494 8.928299 4.118799 36 1 0 -2.751220 7.051459 8.938408 37 1 0 -1.057117 6.792469 10.479351 38 1 0 0.584366 5.766245 12.004020 39 1 0 3.171410 4.937491 8.667847 40 1 0 1.505829 5.947238 7.134008 41 1 0 1.965627 8.736275 2.373679 42 1 0 0.400112 11.002532 -0.911409 43 1 0 -1.629007 11.578400 0.483653 44 1 0 -0.935032 11.038169 4.903744 45 1 0 -0.171258 10.052950 6.171626 46 1 0 -0.415701 6.478950 3.655576 47 1 0 -2.191495 6.465254 3.611223 48 1 0 -1.283154 7.386049 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828338 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660500 4.226026 4.800454 0.000000 5 N 5.455319 3.837822 5.507724 2.827945 0.000000 6 N 5.987693 5.140833 6.077409 3.061623 1.348120 7 N 7.641831 5.253893 5.409541 4.441343 2.188839 8 N 2.555507 5.214028 7.458498 2.799408 4.384326 9 N 9.343823 12.639383 13.278587 9.056740 10.180364 10 C 7.260471 5.786898 5.977044 4.017470 2.082111 11 C 6.584032 3.949913 5.078432 3.767108 1.345142 12 C 4.072492 2.987839 5.803187 2.416293 1.449839 13 C 4.022185 2.863012 4.882997 1.405476 2.479374 14 C 2.842632 2.978216 5.882755 2.440625 3.840142 15 C 3.723269 3.831183 5.624491 2.928152 5.027476 16 C 1.734116 4.173756 7.184887 2.957817 4.272182 17 C 1.716956 6.252916 9.556500 5.014809 5.939508 18 C 2.539531 6.282317 8.831969 4.117878 5.355620 19 C 8.188709 11.525856 12.374925 8.027703 9.185480 20 C 3.984514 7.575324 9.555455 4.800538 6.068504 21 C 4.696657 8.645509 10.901213 6.118682 7.058921 22 C 6.071680 9.877507 11.715528 7.007311 7.969690 23 C 6.755360 10.156788 11.317390 6.807669 8.011304 24 C 6.293537 9.271105 10.029973 5.656548 7.155848 25 C 4.977570 7.949323 9.075852 4.519047 6.132178 26 C 5.240840 2.369252 3.620467 2.355764 2.961728 27 C 6.417439 3.621003 2.346359 2.650587 3.586583 28 C 7.575756 4.072216 1.343909 4.036259 4.584268 29 C 7.801879 3.615422 2.349614 4.946992 5.053837 30 C 6.868982 2.344341 3.607707 4.795093 4.629244 31 C 5.549121 1.353472 4.062838 3.679113 3.618499 32 H 8.065846 6.861010 6.599466 4.739282 3.123412 33 H 6.731882 3.330233 4.887737 4.255385 2.134242 34 H 4.165482 4.768257 5.749175 0.974504 3.209105 35 H 2.834442 2.249371 6.202210 3.358453 4.122656 36 H 2.452820 7.156063 10.634411 6.078520 6.864873 37 H 4.417721 8.637065 11.407185 6.614225 7.305337 38 H 6.771089 10.732157 12.757591 8.027806 8.818486 39 H 7.120636 9.729067 9.893809 5.846356 7.485918 40 H 4.918541 7.346098 8.078373 3.670532 5.633418 41 H 6.582493 4.511688 2.585895 2.263282 3.717637 42 H 8.834337 4.505982 2.589182 5.989970 6.016196 43 H 7.291889 2.556638 4.508652 5.761189 5.359197 44 H 4.094744 2.295673 6.138701 3.359560 2.079118 45 H 3.531342 3.836656 6.740429 2.705848 2.048158 46 H 4.207391 4.672451 5.544577 2.582477 5.136193 47 H 3.481057 4.401199 6.593676 3.918618 5.940824 48 H 4.619237 3.528191 4.881574 3.307363 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441957 0.000000 9 N 9.224521 11.339853 7.628577 0.000000 10 C 1.319566 1.359512 5.768346 10.033103 0.000000 11 C 2.201648 1.320678 5.661085 11.375026 2.088874 12 C 2.435537 3.602604 3.348195 10.005467 3.474997 13 C 3.281323 4.363601 2.969770 10.016368 4.256148 14 C 4.615369 5.856769 2.477444 10.048894 5.712130 15 C 5.708738 6.853088 3.164464 10.350822 6.722562 16 C 4.747947 6.427272 1.301709 8.885664 6.007077 17 C 6.097820 8.074022 2.308075 7.753214 7.414915 18 C 5.302783 7.402033 1.381215 6.860041 6.610639 19 C 8.298156 10.464972 6.488035 1.157928 9.188553 20 C 5.691608 7.916920 2.466481 5.385886 6.925920 21 C 6.609087 8.853608 3.731781 4.830893 7.807848 22 C 7.330651 9.584891 4.877068 3.508256 8.428330 23 C 7.241295 9.463695 5.082467 2.596092 8.246573 24 C 6.413770 8.592429 4.250737 3.508549 7.414102 25 C 5.582996 7.776518 2.869318 4.832098 6.709129 26 C 3.968008 4.256253 4.434172 11.372011 4.565701 27 C 4.310770 4.309662 5.216601 11.584938 4.639540 28 C 5.374680 4.839105 6.565066 12.913631 5.453154 29 C 6.067106 5.297850 7.223615 13.977393 6.132091 30 C 5.829024 5.250577 6.683867 13.809287 6.075705 31 C 4.846767 4.747571 5.348160 12.568909 5.340416 32 H 2.099629 2.152039 6.401099 9.770129 1.080738 33 H 3.229956 2.150799 6.133843 12.303149 3.150019 34 H 3.214914 4.976162 1.978421 8.181288 4.337807 35 H 5.108554 6.101352 3.321216 10.943630 6.142850 36 H 6.974175 8.972942 3.350902 7.706310 8.280289 37 H 6.979429 9.173283 4.068969 5.637105 8.202819 38 H 8.164886 10.402407 5.836394 3.487608 9.234864 39 H 6.665322 8.738777 4.893290 3.488197 7.544858 40 H 5.159859 7.246296 2.520733 5.647889 6.256469 41 H 4.110373 4.391762 4.985094 10.808748 4.448983 42 H 7.003608 6.004550 8.298707 14.987675 6.939917 43 H 6.625807 5.928416 7.431461 14.701725 6.849029 44 H 3.264255 3.971076 4.035015 10.905875 4.128826 45 H 2.521546 4.196621 2.733645 9.136783 3.756208 46 H 5.583367 6.871580 2.968419 9.613082 6.584729 47 H 6.623828 7.853609 3.464583 10.531443 7.699824 48 H 6.029615 6.830798 4.169460 11.308864 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339703 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827267 3.914045 2.551046 1.534591 0.000000 16 C 5.435076 2.956861 2.518794 1.506664 2.483359 17 C 7.216307 4.762579 4.810626 3.914174 4.677912 18 C 6.680962 4.355705 4.268603 3.669744 4.344298 19 C 10.414817 8.933259 8.936876 8.922530 9.254921 20 C 7.408288 5.334100 5.287140 4.936555 5.475479 21 C 8.397417 6.367047 6.524181 6.143350 6.765256 22 C 9.284341 7.446924 7.594041 7.342824 7.879604 23 C 9.285496 7.636680 7.628361 7.536953 7.918411 24 C 8.402832 6.804473 6.607791 6.599985 6.859470 25 C 7.418367 5.607340 5.350808 5.237074 5.548821 26 C 3.205128 2.506571 1.523981 2.531170 3.006482 27 C 3.592965 3.568788 2.536969 3.623755 3.675405 28 C 4.221261 4.698804 3.806976 4.768883 4.683789 29 C 4.521307 5.054432 4.348114 5.121326 5.137409 30 C 4.214084 4.367920 3.843129 4.414490 4.679856 31 C 3.558425 3.090517 2.553828 3.112257 3.643509 32 H 3.132476 4.460902 5.181550 6.618768 7.568362 33 H 1.081515 2.856847 3.537794 4.810479 5.840049 34 H 4.349065 2.645329 1.931024 2.509586 3.071832 35 H 4.876845 2.762380 2.165311 1.092980 2.159899 36 H 8.138802 5.719143 5.868583 4.950108 5.679087 37 H 8.632780 6.514275 6.807188 6.304177 7.042529 38 H 10.123236 8.306617 8.554138 8.274257 8.860681 39 H 8.657781 7.268972 6.956968 7.080244 7.202154 40 H 6.865039 5.126893 4.638900 4.612761 4.771677 41 H 3.906453 3.820736 2.739676 3.875072 3.819047 42 H 5.344947 6.099453 5.431050 6.173114 6.106487 43 H 4.867160 5.044432 4.688196 5.085135 5.397048 44 H 2.736012 1.091208 2.188963 2.810530 4.234352 45 H 3.312018 1.091441 2.178587 2.765484 4.189010 46 H 6.001461 4.198233 2.769886 2.164881 1.091995 47 H 6.785706 4.710391 3.502150 2.169638 1.092015 48 H 5.788092 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024265 2.501930 3.721212 1.401048 22 C 5.973089 4.402282 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487239 3.722135 1.400448 26 C 3.861020 6.236327 5.758794 10.319568 6.777484 27 C 4.886738 7.252580 6.585418 10.596396 7.417767 28 C 6.136788 8.537793 7.935466 11.943677 8.799123 29 C 6.574813 8.974340 8.560617 12.967922 9.573783 30 C 5.854497 8.179358 7.946962 12.750287 9.092481 31 C 4.506595 6.813994 6.585667 11.490527 7.752105 32 H 6.802856 8.040690 7.145098 9.018867 7.253730 33 H 5.688111 7.593665 7.199295 11.311507 8.078146 34 H 2.489311 4.244973 3.229124 7.127217 3.829822 35 H 2.120823 4.259110 4.328720 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734890 2.724664 4.588568 2.160819 38 H 6.861872 5.068418 4.649415 2.673559 3.405615 39 H 6.185300 5.879618 4.636446 2.673581 3.405811 40 H 3.776289 4.027408 2.685775 4.597581 2.150696 41 H 4.924932 7.180521 6.337266 9.863894 6.984234 42 H 7.639950 10.041083 9.638728 13.993005 10.647196 43 H 6.488301 8.720046 8.631037 13.624665 9.850631 44 H 3.342956 5.069713 4.941449 9.816831 6.063076 45 H 2.571677 3.923370 3.505835 8.053048 4.429505 46 H 2.756884 4.791179 4.174102 8.553903 5.068610 47 H 2.695079 4.494725 4.395849 9.426944 5.581235 48 H 3.437677 5.711741 5.399170 10.229316 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038246 9.086638 9.048503 7.955360 6.740404 27 C 8.739106 9.657164 9.422637 8.215964 7.123590 28 C 10.121015 11.043052 10.790862 9.565845 8.493947 29 C 10.854812 11.875924 11.752467 10.585753 9.433721 30 C 10.305460 11.423958 11.461796 10.391233 9.153559 31 C 8.942502 10.082151 10.175657 9.154051 7.887080 32 H 8.053783 8.509298 8.218743 7.431110 6.914198 33 H 9.089971 10.064600 10.129364 9.234836 8.168228 34 H 5.155066 6.041617 5.872899 4.756709 3.573793 35 H 6.798203 8.069747 8.394604 7.545755 6.169690 36 H 2.924847 4.245389 5.261185 5.279996 4.283677 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326818 9.130211 8.762013 7.500263 6.509144 42 H 11.934112 12.945626 12.796050 11.609964 10.478158 43 H 11.013435 12.183988 12.307529 11.286097 10.016406 44 H 7.009675 8.170444 8.489817 7.732930 6.498075 45 H 5.364831 6.456157 6.741660 6.029196 4.846705 46 H 6.425400 7.411073 7.280374 6.125307 4.893909 47 H 6.780583 7.934249 8.075951 7.110789 5.798532 48 H 7.825681 8.926528 8.915943 7.805376 6.523547 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533400 5.463432 6.244999 7.015323 7.070307 33 H 3.044896 3.539252 3.907279 3.884227 3.429561 34 H 3.199745 3.616813 5.002705 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065982 36 H 7.287382 8.326569 9.605338 10.008506 9.167051 37 H 8.326595 9.166249 10.530216 11.147924 10.474853 38 H 10.060573 10.676112 12.062233 12.863711 12.365133 39 H 8.191965 8.270340 9.572090 10.686426 10.632189 40 H 5.930915 6.198295 7.549121 8.540836 8.353755 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746507 3.990515 4.917608 4.969252 4.035044 45 H 3.457249 4.471186 5.688342 6.113788 5.417553 46 H 3.347461 3.694225 4.800330 5.516629 5.289998 47 H 4.007617 4.731009 5.656730 5.990197 5.435512 48 H 2.667857 3.178198 3.938750 4.281072 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376308 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966564 4.925396 0.000000 35 H 2.796664 7.125224 4.720285 3.515152 0.000000 36 H 7.805780 8.861866 8.518099 5.285661 5.201921 37 H 9.093330 8.518769 9.255038 5.684097 6.805460 38 H 11.009717 9.277850 10.904892 7.065661 8.938844 39 H 9.467670 7.466467 9.520757 5.037282 8.088514 40 H 7.143563 6.520071 7.581319 2.783030 5.628322 41 H 3.371842 5.124875 4.128272 3.185751 4.516331 42 H 3.388286 7.773718 4.646241 6.937075 6.028483 43 H 2.134549 7.863566 3.942385 6.556769 4.534118 44 H 2.799704 5.165080 2.694301 3.631145 2.580010 45 H 4.099137 4.604481 3.798621 2.526095 3.094587 46 H 4.288496 7.319824 6.177252 2.624055 3.062932 47 H 4.442074 8.545885 6.759359 3.893957 2.514804 48 H 3.111715 7.776594 5.647146 3.725492 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304684 0.000000 38 H 4.709129 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753696 4.298188 4.959725 2.479196 0.000000 41 H 8.257295 8.866639 10.172140 7.449915 5.536324 42 H 11.070717 12.231008 13.937754 11.671631 9.565948 43 H 9.655849 11.097124 13.091945 11.581308 9.260907 44 H 5.955746 7.009156 8.973053 8.261333 6.070375 45 H 4.829103 5.474667 7.277612 6.600945 4.538245 46 H 5.804371 6.861021 8.438282 6.353450 4.009300 47 H 5.388490 6.968864 8.867530 7.527567 5.133086 48 H 6.710694 8.105458 9.918232 8.070893 5.680725 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484837 5.966564 4.506734 0.000000 45 H 4.552396 7.169209 6.066718 1.778070 0.000000 46 H 3.522712 6.479638 6.126793 4.755429 4.377640 47 H 4.895989 6.910681 6.020161 4.915370 4.848565 48 H 3.518283 5.183622 4.622042 4.442277 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920670693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000003 -0.000007 0.000007 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 602. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3071 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 602. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000174 -0.000002940 -0.000001207 2 9 -0.000001054 -0.000001288 -0.000000273 3 9 0.000001011 0.000002913 0.000000947 4 8 0.000000350 0.000000983 0.000000250 5 7 -0.000002236 0.000000634 0.000000953 6 7 -0.000002205 0.000001694 0.000001312 7 7 -0.000002825 0.000002162 0.000001603 8 7 0.000000695 -0.000000939 -0.000000690 9 7 0.000001377 0.000001197 0.000000203 10 6 -0.000002544 0.000002169 0.000001608 11 6 -0.000002431 0.000001095 0.000001197 12 6 -0.000001195 -0.000000131 0.000000225 13 6 -0.000000053 -0.000000182 -0.000000021 14 6 0.000000538 -0.000001070 -0.000000574 15 6 0.000001810 -0.000000951 -0.000000937 16 6 0.000000223 -0.000001472 -0.000000846 17 6 0.000000184 -0.000002572 -0.000001140 18 6 0.000000346 -0.000001542 -0.000000594 19 6 0.000000853 0.000000929 -0.000000248 20 6 0.000000594 -0.000000908 -0.000000547 21 6 0.000000246 -0.000001421 -0.000000584 22 6 0.000000513 -0.000000909 -0.000000497 23 6 0.000001030 0.000000156 -0.000000034 24 6 0.000001359 0.000000684 -0.000000012 25 6 0.000001278 0.000000089 -0.000000273 26 6 0.000000030 0.000000399 0.000000116 27 6 0.000000327 0.000001532 0.000000629 28 6 0.000000656 0.000001832 0.000000483 29 6 0.000000037 0.000001188 0.000000514 30 6 -0.000000536 0.000000099 0.000000193 31 6 -0.000000292 -0.000000381 -0.000000020 32 1 -0.000002816 0.000002945 0.000002031 33 1 -0.000002599 0.000000814 0.000001056 34 1 0.000000531 0.000000511 0.000000068 35 1 0.000000159 -0.000001804 -0.000000717 36 1 0.000000036 -0.000003277 -0.000001358 37 1 -0.000000276 -0.000002230 -0.000000863 38 1 0.000000049 -0.000001244 -0.000000591 39 1 0.000001797 0.000001547 0.000000124 40 1 0.000001507 0.000000544 -0.000000224 41 1 0.000000876 0.000002031 0.000000601 42 1 0.000000142 0.000001516 0.000000558 43 1 -0.000000818 -0.000000460 0.000000027 44 1 -0.000001838 -0.000000921 0.000000194 45 1 -0.000001517 -0.000000588 0.000000154 46 1 0.000002257 -0.000000194 -0.000000714 47 1 0.000002308 -0.000001624 -0.000001313 48 1 0.000001946 -0.000000617 -0.000000770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003277 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000097 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -1.00D-11 DEPred=-1.04D-11 R= 9.58D-01 Trust test= 9.58D-01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.09527582D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.391955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947556 6.664981 2 9 0 -2.011444 10.803153 2.889703 3 9 0 2.350533 9.529343 -0.057310 4 8 0 1.107021 8.410695 4.442319 5 7 0 1.134125 11.170777 5.057480 6 7 0 2.182737 10.901532 5.860816 7 7 0 2.701598 12.555769 4.412622 8 7 0 -0.483079 7.355945 6.490677 9 7 0 3.712709 4.224890 12.039281 10 6 0 3.095447 11.756191 5.439185 11 6 0 1.462069 12.153098 4.199048 12 6 0 -0.086769 10.392977 5.137941 13 6 0 -0.044991 9.172826 4.182739 14 6 0 -1.330252 8.307984 4.366145 15 6 0 -1.303594 7.079399 3.446994 16 6 0 -1.463268 7.860871 5.798777 17 6 0 -2.194692 7.255998 8.035864 18 6 0 -0.876003 7.013156 7.769685 19 6 0 2.938087 4.698197 11.320434 20 6 0 0.107471 6.424422 8.696814 21 6 0 -0.142982 6.371985 10.074297 22 6 0 0.779615 5.803767 10.938386 23 6 0 1.975767 5.285694 10.427629 24 6 0 2.242391 5.340171 9.055287 25 6 0 1.310159 5.907479 8.199253 26 6 0 0.061123 9.664453 2.744141 27 6 0 1.175343 9.353120 1.965875 28 6 0 1.265920 9.842409 0.671865 29 6 0 0.286744 10.640929 0.103435 30 6 0 -0.829755 10.957563 0.870866 31 6 0 -0.920164 10.467485 2.162845 32 1 0 4.075895 11.808997 5.890766 33 1 0 0.774347 12.537239 3.458003 34 1 0 0.973657 7.975167 5.303822 35 1 0 -2.195499 8.928281 4.118787 36 1 0 -2.751202 7.051519 8.938429 37 1 0 -1.057067 6.792546 10.479361 38 1 0 0.584416 5.766306 12.004021 39 1 0 3.171369 4.937399 8.667815 40 1 0 1.505786 5.947163 7.133987 41 1 0 1.965638 8.736299 2.373696 42 1 0 0.400125 11.002532 -0.911410 43 1 0 -1.629013 11.578376 0.483633 44 1 0 -0.935057 11.038177 4.903722 45 1 0 -0.171300 10.052965 6.171619 46 1 0 -0.415676 6.478949 3.655589 47 1 0 -2.191469 6.465232 3.611227 48 1 0 -1.283133 7.386030 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828324 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660490 4.226026 4.800453 0.000000 5 N 5.455274 3.837839 5.507724 2.827934 0.000000 6 N 5.987631 5.140851 6.077439 3.061628 1.348120 7 N 7.641789 5.253923 5.409510 4.441306 2.188839 8 N 2.555507 5.214035 7.458495 2.799409 4.384330 9 N 9.343823 12.639392 13.278563 9.056732 10.180372 10 C 7.260413 5.786922 5.977056 4.017453 2.082112 11 C 6.584000 3.949941 5.078390 3.767071 1.345142 12 C 4.072456 2.987841 5.803183 2.416292 1.449838 13 C 4.022170 2.863013 4.882996 1.405475 2.479374 14 C 2.842634 2.978217 5.882759 2.440626 3.840141 15 C 3.723294 3.831183 5.624501 2.928154 5.027476 16 C 1.734116 4.173755 7.184888 2.957815 4.272171 17 C 1.716956 6.252908 9.556496 5.014798 5.939469 18 C 2.539531 6.282319 8.831963 4.117872 5.355603 19 C 8.188708 11.525866 12.374904 8.027697 9.185487 20 C 3.984514 7.575331 9.555446 4.800533 6.068498 21 C 4.696660 8.645507 10.901192 6.118662 7.058885 22 C 6.071682 9.877508 11.715503 7.007293 7.969663 23 C 6.755360 10.156797 11.317373 6.807664 8.011308 24 C 6.293535 9.271122 10.029968 5.656558 7.155884 25 C 4.977567 7.949339 9.075853 4.519061 6.132213 26 C 5.240831 2.369252 3.620467 2.355763 2.961736 27 C 6.417435 3.621003 2.346359 2.650586 3.586586 28 C 7.575755 4.072216 1.343909 4.036258 4.584273 29 C 7.801877 3.615422 2.349614 4.946991 5.053846 30 C 6.868977 2.344340 3.607707 4.795093 4.629257 31 C 5.549112 1.353472 4.062838 3.679113 3.618513 32 H 8.065781 6.861035 6.599493 4.739269 3.123412 33 H 6.731865 3.330263 4.887660 4.255340 2.134242 34 H 4.165470 4.768259 5.749172 0.974504 3.209105 35 H 2.834440 2.249371 6.202215 3.358453 4.122660 36 H 2.452820 7.156053 10.634407 6.078508 6.864825 37 H 4.417725 8.637055 11.407157 6.614194 7.305274 38 H 6.771092 10.732154 12.757559 8.027780 8.818442 39 H 7.120634 9.729090 9.893812 5.846377 7.485979 40 H 4.918536 7.346121 8.078388 3.670569 5.633485 41 H 6.582489 4.511687 2.585894 2.263281 3.717633 42 H 8.834336 4.505982 2.589182 5.989970 6.016204 43 H 7.291884 2.556638 4.508652 5.761188 5.359212 44 H 4.094717 2.295674 6.138689 3.359559 2.079119 45 H 3.531288 3.836651 6.740429 2.705853 2.048157 46 H 4.207415 4.672451 5.544585 2.582478 5.136189 47 H 3.481096 4.401201 6.593688 3.918620 5.940823 48 H 4.619258 3.528191 4.881587 3.307365 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480456 6.441945 0.000000 9 N 9.224521 11.339833 7.628574 0.000000 10 C 1.319566 1.359512 5.768332 10.033084 0.000000 11 C 2.201648 1.320677 5.661082 11.375021 2.088874 12 C 2.435536 3.602604 3.348211 10.005489 3.474996 13 C 3.281332 4.363588 2.969774 10.016368 4.256146 14 C 4.615368 5.856762 2.477442 10.048886 5.712124 15 C 5.708742 6.853075 3.164448 10.350793 6.722557 16 C 4.747928 6.427255 1.301709 8.885661 6.007054 17 C 6.097756 8.073978 2.308075 7.753215 7.414853 18 C 5.302748 7.402004 1.381215 6.860040 6.610600 19 C 8.298153 10.464953 6.488032 1.157928 9.188533 20 C 5.691584 7.916895 2.466480 5.385885 6.925888 21 C 6.609023 8.853552 3.731779 4.830893 7.807776 22 C 7.330598 9.584840 4.877065 3.508256 8.428265 23 C 7.241288 9.463674 5.082465 2.596092 8.246550 24 C 6.413808 8.592442 4.250736 3.508547 7.414122 25 C 5.583032 7.776532 2.869318 4.832097 6.709148 26 C 3.968031 4.256248 4.434174 11.372007 4.565715 27 C 4.310799 4.309639 5.216599 11.584924 4.639551 28 C 5.374711 4.839087 6.565065 12.913614 5.453171 29 C 6.067136 5.297851 7.223615 13.977382 6.132116 30 C 5.829052 5.250595 6.683870 13.809285 6.075734 31 C 4.846791 4.747588 5.348164 12.568910 5.340440 32 H 2.099629 2.152039 6.401080 9.770098 1.080738 33 H 3.229956 2.150799 6.133845 12.303148 3.150019 34 H 3.214923 4.976137 1.978419 8.181283 4.337794 35 H 5.108555 6.101358 3.321217 10.943629 6.142852 36 H 6.974099 8.972889 3.350902 7.706312 8.280214 37 H 6.979330 9.173202 4.068965 5.637106 8.202714 38 H 8.164811 10.402337 5.836391 3.487609 9.234775 39 H 6.665397 8.738817 4.893289 3.488194 7.544915 40 H 5.159941 7.246342 2.520734 5.647888 6.256531 41 H 4.110398 4.391721 4.985090 10.808728 4.448982 42 H 7.003639 6.004552 8.298708 14.987663 6.939944 43 H 6.625833 5.928444 7.431465 14.701726 6.849061 44 H 3.264252 3.971086 4.035040 10.905907 4.128828 45 H 2.521538 4.196623 2.733665 9.136817 3.756205 46 H 5.583370 6.871553 2.968399 9.613045 6.584716 47 H 6.623827 7.853597 3.464563 10.531407 7.699816 48 H 6.029629 6.830790 4.169447 11.308834 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339689 1.550137 0.000000 14 C 4.754986 2.547374 1.559964 0.000000 15 C 5.827255 3.914047 2.551046 1.534591 0.000000 16 C 5.435066 2.956858 2.518792 1.506664 2.483360 17 C 7.216277 4.762555 4.810615 3.914175 4.677924 18 C 6.680946 4.355704 4.268599 3.669742 4.344293 19 C 10.414813 8.933280 8.936876 8.922523 9.254893 20 C 7.408278 5.334110 5.287140 4.936552 5.475465 21 C 8.397381 6.367035 6.524168 6.143346 6.765250 22 C 9.284311 7.446920 7.594031 7.342819 7.879591 23 C 9.285491 7.636700 7.628362 7.536948 7.918387 24 C 8.402853 6.804515 6.607805 6.599981 6.859437 25 C 7.418388 5.607382 5.350824 5.237071 5.548790 26 C 3.205115 2.506571 1.523981 2.531171 3.006485 27 C 3.592931 3.568786 2.536968 3.623757 3.675411 28 C 4.221230 4.698801 3.806976 4.768887 4.683798 29 C 4.521294 5.054429 4.348114 5.121329 5.137417 30 C 4.214090 4.367919 3.843129 4.414492 4.679862 31 C 3.558434 3.090518 2.553829 3.112258 3.643512 32 H 3.132476 4.460901 5.181550 6.618761 7.568357 33 H 1.081515 2.856847 3.537772 4.810474 5.840032 34 H 4.349044 2.645339 1.931025 2.509582 3.071820 35 H 4.876853 2.762381 2.165312 1.092980 2.159899 36 H 8.138765 5.719113 5.868570 4.950109 5.679103 37 H 8.632723 6.514242 6.807164 6.304173 7.042532 38 H 10.123191 8.306601 8.554121 8.274251 8.860673 39 H 8.657823 7.269030 6.956991 7.080240 7.202113 40 H 6.865087 5.126957 4.638931 4.612758 4.771635 41 H 3.906406 3.820734 2.739675 3.875074 3.819052 42 H 5.344934 6.099449 5.431050 6.173118 6.106497 43 H 4.867177 5.044431 4.688196 5.085138 5.397055 44 H 2.736024 1.091208 2.188964 2.810538 4.234359 45 H 3.312023 1.091441 2.178588 2.765478 4.189006 46 H 6.001437 4.198233 2.769886 2.164881 1.091995 47 H 6.785698 4.710392 3.502151 2.169638 1.092015 48 H 5.788083 4.239788 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737127 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227957 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402285 3.774170 2.455046 2.421081 23 C 6.315439 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454998 2.421154 25 C 4.155709 3.758880 2.487238 3.722134 1.400448 26 C 3.861019 6.236319 5.758791 10.319565 6.777482 27 C 4.886738 7.252573 6.585413 10.596384 7.417760 28 C 6.136789 8.537789 7.935462 11.943663 8.799117 29 C 6.574815 8.974337 8.560615 12.967913 9.573779 30 C 5.854498 8.179354 7.946961 12.750285 9.092482 31 C 4.506595 6.813987 6.585666 11.490528 7.752107 32 H 6.802830 8.040616 7.145049 9.018835 7.253686 33 H 5.688107 7.593649 7.199289 11.311507 8.078144 34 H 2.489306 4.244961 3.229116 7.127212 3.829816 35 H 2.120823 4.259110 4.328721 9.803623 5.703623 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818110 2.734896 2.724664 4.588568 2.160818 38 H 6.861871 5.068422 4.649415 2.673559 3.405615 39 H 6.185299 5.879615 4.636445 2.673579 3.405811 40 H 3.776287 4.027403 2.685773 4.597580 2.150696 41 H 4.924931 7.180514 6.337258 9.863876 6.984224 42 H 7.639953 10.041081 9.638726 13.992995 10.647193 43 H 6.488303 8.720043 8.631039 13.624667 9.850634 44 H 3.342963 5.069701 4.941460 9.816862 6.063098 45 H 2.571667 3.923333 3.505832 8.053082 4.429520 46 H 2.756885 4.791192 4.174095 8.553868 5.068591 47 H 2.695080 4.494745 4.395844 9.426910 5.581217 48 H 3.437677 5.711752 5.399165 10.229288 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038233 9.086626 9.048501 7.955369 6.740415 27 C 8.739088 9.657145 9.422627 8.215967 7.123596 28 C 10.120997 11.043033 10.790851 9.565846 8.493952 29 C 10.854798 11.875910 11.752461 10.585757 9.433727 30 C 10.305451 11.423950 11.461796 10.391242 9.153570 31 C 8.942495 10.082145 10.175659 9.154063 7.887092 32 H 8.053692 8.509214 8.218707 7.431126 6.914213 33 H 9.089951 10.064582 10.129364 9.234854 8.168248 34 H 5.155047 6.041601 5.872895 4.756720 3.573807 35 H 6.798203 8.069747 8.394604 7.545755 6.169690 36 H 2.924854 4.245395 5.261187 5.279994 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875714 3.409776 2.155857 1.084140 2.150513 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326795 9.130187 8.761998 7.500262 6.509147 42 H 11.934098 12.945611 12.796042 11.609966 10.478164 43 H 11.013430 12.183984 12.307532 11.286108 10.016417 44 H 7.009677 8.170454 8.489847 7.732977 6.498122 45 H 5.364821 6.456159 6.741690 6.029251 4.846759 46 H 6.425389 7.411054 7.280342 6.125265 4.893871 47 H 6.780580 7.934238 8.075921 7.110743 5.798488 48 H 7.825674 8.926515 8.915919 7.805345 6.523519 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533419 5.463452 6.245028 7.015359 7.070342 33 H 3.044863 3.539189 3.907214 3.884183 3.429547 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742980 4.022201 4.969741 5.021728 4.065985 36 H 7.287372 8.326562 9.605333 10.008502 9.167045 37 H 8.326573 9.166223 10.530191 11.147903 10.474837 38 H 10.060555 10.676086 12.062207 12.863690 12.365119 39 H 8.191982 8.270351 9.572099 10.686437 10.632205 40 H 5.930939 6.198316 7.549139 8.540853 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990507 4.917598 4.969241 4.035035 45 H 3.457249 4.471187 5.688342 6.113786 5.417550 46 H 3.347463 3.694230 4.800337 5.516636 5.290003 47 H 4.007621 4.731016 5.656741 5.990209 5.435521 48 H 2.667861 3.178206 3.938762 4.281084 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376336 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966552 4.925370 0.000000 35 H 2.796666 7.125224 4.720297 3.515150 0.000000 36 H 7.805772 8.861778 8.518081 5.285647 5.201921 37 H 9.093315 8.518644 9.255002 5.684069 6.805460 38 H 11.009705 9.277738 10.904863 7.065639 8.938844 39 H 9.467689 7.466527 9.520789 5.037303 8.088514 40 H 7.143585 6.520135 7.581357 2.783068 5.628322 41 H 3.371841 5.124885 4.128201 3.185747 4.516332 42 H 3.388286 7.773756 4.646196 6.937073 6.028488 43 H 2.134549 7.863604 3.942390 6.556770 4.534122 44 H 2.799699 5.165081 2.694319 3.631156 2.580019 45 H 4.099134 4.604476 3.798629 2.526112 3.094578 46 H 4.288498 7.319812 6.177223 2.624040 3.062932 47 H 4.442078 8.545875 6.759350 3.893944 2.514805 48 H 3.111719 7.776600 5.647127 3.725482 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709137 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257286 8.866607 10.172109 7.449924 5.536345 42 H 11.070714 12.230988 13.937733 11.671640 9.565963 43 H 9.655844 11.097112 13.091936 11.581325 9.260926 44 H 5.955727 7.009139 8.973053 8.261393 6.070438 45 H 4.829059 5.474628 7.277600 6.601018 4.538324 46 H 5.804388 6.861020 8.438268 6.353399 4.009248 47 H 5.388517 6.968878 8.867527 7.527509 5.133023 48 H 6.710708 8.105459 9.918222 8.070853 5.680688 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484830 5.966552 4.506726 0.000000 45 H 4.552399 7.169206 6.066713 1.778069 0.000000 46 H 3.522716 6.479646 6.126798 4.755434 4.377639 47 H 4.895995 6.910695 6.020170 4.915378 4.848559 48 H 3.518290 5.183635 4.622050 4.442281 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931076064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000003 0.000016 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1855. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000013 -0.000002930 -0.000001290 2 9 -0.000000889 -0.000001399 -0.000000304 3 9 0.000001127 0.000002872 0.000000797 4 8 0.000000605 0.000000599 0.000000282 5 7 -0.000001614 0.000000872 0.000000704 6 7 -0.000001968 0.000001097 0.000001010 7 7 -0.000002975 0.000002106 0.000001850 8 7 0.000000411 -0.000000805 -0.000000469 9 7 0.000001147 0.000001279 0.000000065 10 6 -0.000002692 0.000002381 0.000001780 11 6 -0.000002754 0.000001221 0.000001203 12 6 -0.000001730 -0.000000506 0.000000428 13 6 -0.000000273 0.000000329 0.000000019 14 6 0.000000589 -0.000001123 -0.000000582 15 6 0.000001849 -0.000000694 -0.000000758 16 6 0.000000673 -0.000001702 -0.000000627 17 6 0.000000058 -0.000002672 -0.000001082 18 6 0.000000574 -0.000001501 -0.000000901 19 6 0.000001445 0.000000658 0.000000272 20 6 0.000000686 -0.000000923 -0.000000575 21 6 0.000000132 -0.000001444 -0.000000640 22 6 0.000000243 -0.000000840 -0.000000467 23 6 0.000000930 0.000000209 -0.000000336 24 6 0.000001349 0.000000753 -0.000000111 25 6 0.000001186 0.000000234 -0.000000318 26 6 -0.000000103 0.000000377 0.000000174 27 6 0.000000737 0.000001403 0.000000297 28 6 0.000000303 0.000001859 0.000000886 29 6 0.000000148 0.000001200 0.000000285 30 6 -0.000000300 0.000000093 0.000000174 31 6 -0.000000704 -0.000000136 0.000000152 32 1 -0.000002798 0.000002953 0.000001962 33 1 -0.000002524 0.000000806 0.000000988 34 1 0.000000468 0.000000653 0.000000088 35 1 0.000000075 -0.000001681 -0.000000811 36 1 0.000000044 -0.000003310 -0.000001366 37 1 -0.000000268 -0.000002288 -0.000000848 38 1 0.000000041 -0.000001312 -0.000000477 39 1 0.000001873 0.000001566 0.000000112 40 1 0.000001550 0.000000572 -0.000000165 41 1 0.000000836 0.000002042 0.000000579 42 1 0.000000086 0.000001477 0.000000635 43 1 -0.000000826 -0.000000473 0.000000040 44 1 -0.000001886 -0.000000883 0.000000083 45 1 -0.000001402 -0.000000509 0.000000190 46 1 0.000002283 -0.000000208 -0.000000726 47 1 0.000002280 -0.000001628 -0.000001334 48 1 0.000001963 -0.000000642 -0.000000867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000075 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= 1.82D-12 DEPred=-5.39D-11 R=-3.37D-02 Trust test=-3.37D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-8.40110898D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Quartic linear search produced a step of -0.57610. Iteration 1 RMS(Cart)= 0.00002016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 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-3.11092 -0.00000 -0.00000 0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 -0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.773528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947527 6.664974 2 9 0 -2.011433 10.803162 2.889711 3 9 0 2.350529 9.529329 -0.057313 4 8 0 1.107020 8.410680 4.442316 5 7 0 1.134139 11.170772 5.057470 6 7 0 2.182765 10.901520 5.860785 7 7 0 2.701592 12.555788 4.412613 8 7 0 -0.483079 7.355954 6.490683 9 7 0 3.712706 4.224900 12.039291 10 6 0 3.095462 11.756194 5.439155 11 6 0 1.462062 12.153113 4.199052 12 6 0 -0.086754 10.392971 5.137945 13 6 0 -0.044988 9.172822 4.182741 14 6 0 -1.330255 8.307990 4.366149 15 6 0 -1.303613 7.079410 3.446992 16 6 0 -1.463269 7.860871 5.798779 17 6 0 -2.194701 7.255971 8.035857 18 6 0 -0.876006 7.013150 7.769686 19 6 0 2.938086 4.698206 11.320443 20 6 0 0.107469 6.424422 8.696817 21 6 0 -0.142996 6.371965 10.074297 22 6 0 0.779602 5.803750 10.938388 23 6 0 1.975766 5.285701 10.427635 24 6 0 2.242403 5.340199 9.055297 25 6 0 1.310170 5.907503 8.199261 26 6 0 0.061126 9.664450 2.744144 27 6 0 1.175344 9.353112 1.965875 28 6 0 1.265919 9.842400 0.671864 29 6 0 0.286747 10.640926 0.103436 30 6 0 -0.829748 10.957566 0.870871 31 6 0 -0.920157 10.467488 2.162850 32 1 0 4.075918 11.808998 5.890721 33 1 0 0.774326 12.537262 3.458023 34 1 0 0.973658 7.975164 5.303825 35 1 0 -2.195497 8.928297 4.118798 36 1 0 -2.751213 7.051477 8.938417 37 1 0 -1.057091 6.792507 10.479358 38 1 0 0.584394 5.766273 12.004021 39 1 0 3.171390 4.937445 8.667828 40 1 0 1.505807 5.947203 7.133997 41 1 0 1.965636 8.736286 2.373693 42 1 0 0.400127 11.002527 -0.911409 43 1 0 -1.629005 11.578383 0.483640 44 1 0 -0.935043 11.038172 4.903733 45 1 0 -0.171276 10.052960 6.171624 46 1 0 -0.415699 6.478950 3.655581 47 1 0 -2.191493 6.465250 3.611226 48 1 0 -1.283152 7.386045 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828338 0.000000 3 F 8.713519 5.416116 0.000000 4 O 4.660496 4.226026 4.800453 0.000000 5 N 5.455307 3.837830 5.507717 2.827943 0.000000 6 N 5.987675 5.140842 6.077412 3.061628 1.348120 7 N 7.641820 5.253906 5.409523 4.441335 2.188839 8 N 2.555507 5.214031 7.458495 2.799405 4.384328 9 N 9.343822 12.639388 13.278566 9.056732 10.180372 10 C 7.260454 5.786908 5.977040 4.017468 2.082112 11 C 6.584024 3.949925 5.078411 3.767099 1.345142 12 C 4.072483 2.987842 5.803183 2.416293 1.449838 13 C 4.022181 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978214 5.882760 2.440626 3.840141 15 C 3.723276 3.831175 5.624500 2.928156 5.027476 16 C 1.734116 4.173757 7.184889 2.957815 4.272180 17 C 1.716956 6.252917 9.556499 5.014803 5.939497 18 C 2.539531 6.282320 8.831964 4.117872 5.355616 19 C 8.188708 11.525861 12.374906 8.027696 9.185487 20 C 3.984514 7.575328 9.555447 4.800532 6.068504 21 C 4.696659 8.645510 10.901199 6.118669 7.058908 22 C 6.071682 9.877509 11.715510 7.007299 7.969681 23 C 6.755360 10.156793 11.317375 6.807662 8.011309 24 C 6.293535 9.271113 10.029963 5.656548 7.155868 25 C 4.977568 7.949330 9.075846 4.519049 6.132197 26 C 5.240840 2.369252 3.620467 2.355763 2.961730 27 C 6.417441 3.621003 2.346359 2.650586 3.586579 28 C 7.575759 4.072216 1.343909 4.036258 4.584264 29 C 7.801883 3.615422 2.349614 4.946991 5.053836 30 C 6.868985 2.344340 3.607707 4.795093 4.629246 31 C 5.549122 1.353472 4.062838 3.679113 3.618504 32 H 8.065827 6.861021 6.599467 4.739283 3.123412 33 H 6.731880 3.330245 4.887705 4.255372 2.134242 34 H 4.165477 4.768258 5.749174 0.974504 3.209106 35 H 2.834442 2.249368 6.202217 3.358453 4.122654 36 H 2.452820 7.156065 10.634411 6.078513 6.864860 37 H 4.417725 8.637063 11.407169 6.614207 7.305310 38 H 6.771091 10.732158 12.757570 8.027790 8.818469 39 H 7.120634 9.729077 9.893801 5.846362 7.485950 40 H 4.918537 7.346107 8.078374 3.670545 5.633452 41 H 6.582493 4.511687 2.585895 2.263281 3.717629 42 H 8.834342 4.505982 2.589182 5.989970 6.016195 43 H 7.291893 2.556638 4.508652 5.761188 5.359201 44 H 4.094739 2.295676 6.138694 3.359560 2.079119 45 H 3.531327 3.836657 6.740426 2.705850 2.048158 46 H 4.207397 4.672445 5.544584 2.582481 5.136194 47 H 3.481067 4.401191 6.593688 3.918621 5.940824 48 H 4.619243 3.528181 4.881587 3.307367 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441954 0.000000 9 N 9.224528 11.339853 7.628575 0.000000 10 C 1.319566 1.359512 5.768343 10.033104 0.000000 11 C 2.201648 1.320678 5.661085 11.375030 2.088874 12 C 2.435536 3.602604 3.348201 10.005478 3.474997 13 C 3.281327 4.363599 2.969770 10.016366 4.256149 14 C 4.615370 5.856768 2.477443 10.048890 5.712129 15 C 5.708743 6.853087 3.164460 10.350811 6.722565 16 C 4.747943 6.427268 1.301709 8.885662 6.007071 17 C 6.097800 8.074010 2.308075 7.753214 7.414896 18 C 5.302773 7.402025 1.381215 6.860040 6.610628 19 C 8.298161 10.464972 6.488033 1.157928 9.188553 20 C 5.691603 7.916914 2.466481 5.385886 6.925912 21 C 6.609063 8.853587 3.731780 4.830893 7.807821 22 C 7.330632 9.584873 4.877066 3.508256 8.428307 23 C 7.241298 9.463693 5.082466 2.596092 8.246571 24 C 6.413794 8.592444 4.250736 3.508548 7.414120 25 C 5.583019 7.776532 2.869318 4.832098 6.709146 26 C 3.968015 4.256252 4.434171 11.372005 4.565706 27 C 4.310776 4.309651 5.216598 11.584925 4.639540 28 C 5.374685 4.839094 6.565064 12.913616 5.453154 29 C 6.067113 5.297846 7.223613 13.977382 6.132095 30 C 5.829032 5.250582 6.683867 13.809283 6.075714 31 C 4.846775 4.747577 5.348161 12.568907 5.340424 32 H 2.099629 2.152039 6.401094 9.770127 1.080738 33 H 3.229956 2.150799 6.133844 12.303154 3.150019 34 H 3.214919 4.976156 1.978417 8.181282 4.337805 35 H 5.108552 6.101352 3.321216 10.943629 6.142849 36 H 6.974152 8.972927 3.350902 7.706310 8.280266 37 H 6.979389 9.173249 4.068966 5.637106 8.202776 38 H 8.164857 10.402380 5.836392 3.487609 9.234830 39 H 6.665363 8.738805 4.893290 3.488195 7.544895 40 H 5.159903 7.246325 2.520734 5.647888 6.256506 41 H 4.110376 4.391744 4.985090 10.808730 4.448978 42 H 7.003614 6.004545 8.298706 14.987663 6.939921 43 H 6.625815 5.928424 7.431462 14.701723 6.849039 44 H 3.264254 3.971079 4.035024 10.905891 4.128826 45 H 2.521544 4.196621 2.733654 9.136800 3.756207 46 H 5.583374 6.871576 2.968414 9.613068 6.584732 47 H 6.623831 7.853607 3.464579 10.531431 7.699825 48 H 6.029623 6.830797 4.169457 11.308852 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827264 3.914046 2.551046 1.534591 0.000000 16 C 5.435074 2.956862 2.518793 1.506664 2.483359 17 C 7.216300 4.762573 4.810623 3.914175 4.677916 18 C 6.680959 4.355706 4.268601 3.669743 4.344298 19 C 10.414821 8.933269 8.936874 8.922526 9.254911 20 C 7.408287 5.334106 5.287139 4.936554 5.475475 21 C 8.397403 6.367042 6.524174 6.143348 6.765256 22 C 9.284331 7.446923 7.594034 7.342822 7.879600 23 C 9.285499 7.636690 7.628359 7.536951 7.918403 24 C 8.402847 6.804493 6.607795 6.599983 6.859458 25 C 7.418382 5.607359 5.350813 5.237072 5.548809 26 C 3.205124 2.506570 1.523982 2.531171 3.006483 27 C 3.592950 3.568785 2.536968 3.623758 3.675412 28 C 4.221246 4.698801 3.806976 4.768887 4.683796 29 C 4.521298 5.054429 4.348115 5.121329 5.137412 30 C 4.214085 4.367920 3.843129 4.414491 4.679854 31 C 3.558429 3.090518 2.553829 3.112257 3.643506 32 H 3.132476 4.460902 5.181552 6.618767 7.568366 33 H 1.081515 2.856847 3.537788 4.810477 5.840042 34 H 4.349060 2.645332 1.931024 2.509586 3.071834 35 H 4.876845 2.762377 2.165311 1.092980 2.159899 36 H 8.138793 5.719136 5.868579 4.950109 5.679092 37 H 8.632755 6.514260 6.807175 6.304175 7.042532 38 H 10.123219 8.306610 8.554129 8.274254 8.860679 39 H 8.657807 7.268999 6.956976 7.080242 7.202138 40 H 6.865066 5.126923 4.638912 4.612759 4.771660 41 H 3.906433 3.820732 2.739676 3.875076 3.819056 42 H 5.344938 6.099450 5.431050 6.173117 6.106491 43 H 4.867165 5.044432 4.688196 5.085135 5.397045 44 H 2.736015 1.091208 2.188963 2.810530 4.234352 45 H 3.312019 1.091441 2.178588 2.765482 4.189010 46 H 6.001456 4.198234 2.769887 2.164881 1.091995 47 H 6.785704 4.710392 3.502151 2.169639 1.092015 48 H 5.788089 4.239786 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024268 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236326 5.758792 10.319563 6.777481 27 C 4.886739 7.252578 6.585414 10.596384 7.417760 28 C 6.136790 8.537792 7.935463 11.943664 8.799117 29 C 6.574815 8.974341 8.560615 12.967913 9.573779 30 C 5.854498 8.179360 7.946962 12.750283 9.092481 31 C 4.506596 6.813994 6.585667 11.490525 7.752105 32 H 6.802850 8.040667 7.145084 9.018864 7.253718 33 H 5.688111 7.593663 7.199295 11.311512 8.078148 34 H 2.489309 4.244966 3.229117 7.127210 3.829815 35 H 2.120823 4.259111 4.328721 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734895 2.724664 4.588568 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879615 4.636445 2.673580 3.405811 40 H 3.776287 4.027404 2.685773 4.597580 2.150696 41 H 4.924932 7.180517 6.337260 9.863878 6.984225 42 H 7.639953 10.041085 9.638727 13.992995 10.647192 43 H 6.488303 8.720048 8.631039 13.624664 9.850632 44 H 3.342959 5.069713 4.941455 9.816847 6.063086 45 H 2.571676 3.923361 3.505837 8.053066 4.429514 46 H 2.756884 4.791183 4.174100 8.553890 5.068603 47 H 2.695080 4.494732 4.395849 9.426933 5.581231 48 H 3.437677 5.711745 5.399169 10.229305 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086630 9.048499 7.955361 6.740405 27 C 8.739094 9.657151 9.422627 8.215959 7.123588 28 C 10.121003 11.043039 10.790851 9.565839 8.493944 29 C 10.854804 11.875914 11.752460 10.585750 9.433720 30 C 10.305455 11.423953 11.461793 10.391234 9.153561 31 C 8.942499 10.082147 10.175656 9.154054 7.887083 32 H 8.053749 8.509268 8.218737 7.431129 6.914215 33 H 9.089964 10.064594 10.129368 9.234849 8.168241 34 H 5.155053 6.041605 5.872893 4.756710 3.573795 35 H 6.798202 8.069746 8.394603 7.545755 6.169689 36 H 2.924852 4.245393 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326802 9.130193 8.761999 7.500255 6.509139 42 H 11.934103 12.945616 12.796041 11.609959 10.478156 43 H 11.013433 12.183986 12.307529 11.286099 10.016409 44 H 7.009677 8.170449 8.489832 7.732952 6.498096 45 H 5.364828 6.456159 6.741675 6.029223 4.846732 46 H 6.425397 7.411067 7.280362 6.125291 4.893894 47 H 6.780585 7.934248 8.075941 7.110772 5.798517 48 H 7.825680 8.926524 8.915934 7.805364 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533406 5.463435 6.245003 7.015331 7.070317 33 H 3.044885 3.539228 3.907253 3.884208 3.429555 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022203 4.969743 5.021729 4.065985 36 H 7.287380 8.326567 9.605337 10.008508 9.167053 37 H 8.326584 9.166234 10.530202 11.147913 10.474847 38 H 10.060562 10.676095 12.062216 12.863699 12.365126 39 H 8.191969 8.270338 9.572087 10.686425 10.632192 40 H 5.930923 6.198299 7.549124 8.540839 8.353760 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917603 4.969247 4.035041 45 H 3.457249 4.471185 5.688340 6.113786 5.417552 46 H 3.347461 3.694229 4.800334 5.516630 5.289995 47 H 4.007618 4.731016 5.656738 5.990202 5.435512 48 H 2.667858 3.178207 3.938759 4.281077 3.911006 31 32 33 34 35 31 C 0.000000 32 H 6.376318 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966563 4.925389 0.000000 35 H 2.796665 7.125223 4.720286 3.515152 0.000000 36 H 7.805781 8.861839 8.518097 5.285653 5.201923 37 H 9.093324 8.518718 9.255022 5.684079 6.805460 38 H 11.009711 9.277807 10.904881 7.065646 8.938843 39 H 9.467676 7.466508 9.520777 5.037289 8.088513 40 H 7.143570 6.520111 7.581341 2.783045 5.628321 41 H 3.371842 5.124874 4.128244 3.185749 4.516335 42 H 3.388286 7.773725 4.646221 6.937074 6.028489 43 H 2.134549 7.863578 3.942385 6.556769 4.534121 44 H 2.799703 5.165080 2.694306 3.631148 2.580008 45 H 4.099137 4.604479 3.798624 2.526101 3.094581 46 H 4.288492 7.319828 6.177243 2.624057 3.062932 47 H 4.442071 8.545887 6.759354 3.893958 2.514805 48 H 3.111711 7.776601 5.647138 3.725494 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866620 10.172119 7.449911 5.536327 42 H 11.070719 12.230998 13.937741 11.671628 9.565950 43 H 9.655853 11.097120 13.091941 11.581312 9.260912 44 H 5.955745 7.009149 8.973054 8.261361 6.070404 45 H 4.829092 5.474650 7.277608 6.600981 4.538283 46 H 5.804376 6.861022 8.438278 6.353430 4.009279 47 H 5.388499 6.968874 8.867532 7.527545 5.133062 48 H 6.710699 8.105460 9.918229 8.070877 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484832 5.966558 4.506731 0.000000 45 H 4.552394 7.169207 6.066716 1.778070 0.000000 46 H 3.522720 6.479639 6.126789 4.755429 4.377643 47 H 4.895999 6.910687 6.020159 4.915369 4.848564 48 H 3.518296 5.183627 4.622037 4.442275 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358968 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923852631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000006 0.000001 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000012 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2349 1316. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000109 -0.000002847 -0.000001221 2 9 -0.000000973 -0.000001331 -0.000000265 3 9 0.000001063 0.000002867 0.000000874 4 8 0.000000486 0.000000920 0.000000193 5 7 -0.000002091 0.000000842 0.000001010 6 7 -0.000002044 0.000001366 0.000001151 7 7 -0.000002813 0.000002135 0.000001731 8 7 0.000000544 -0.000000987 -0.000000524 9 7 0.000001275 0.000001269 0.000000155 10 6 -0.000002680 0.000002320 0.000001643 11 6 -0.000002420 0.000001112 0.000001115 12 6 -0.000001498 -0.000000324 0.000000265 13 6 -0.000000084 0.000000021 -0.000000040 14 6 0.000000532 -0.000001120 -0.000000536 15 6 0.000001956 -0.000000849 -0.000000850 16 6 0.000000409 -0.000001502 -0.000000798 17 6 0.000000229 -0.000002698 -0.000001222 18 6 0.000000445 -0.000001516 -0.000000605 19 6 0.000001311 0.000000654 0.000000144 20 6 0.000000626 -0.000000932 -0.000000567 21 6 0.000000232 -0.000001396 -0.000000723 22 6 0.000000285 -0.000000831 -0.000000429 23 6 0.000000854 0.000000274 -0.000000247 24 6 0.000001427 0.000000719 -0.000000200 25 6 0.000001106 0.000000164 -0.000000252 26 6 -0.000000106 0.000000383 0.000000209 27 6 0.000000516 0.000001488 0.000000437 28 6 0.000000494 0.000001867 0.000000666 29 6 0.000000081 0.000001171 0.000000466 30 6 -0.000000435 0.000000118 0.000000142 31 6 -0.000000463 -0.000000244 0.000000056 32 1 -0.000002830 0.000002929 0.000001980 33 1 -0.000002624 0.000000811 0.000001050 34 1 0.000000452 0.000000498 0.000000096 35 1 0.000000086 -0.000001788 -0.000000783 36 1 0.000000022 -0.000003273 -0.000001376 37 1 -0.000000264 -0.000002272 -0.000000856 38 1 0.000000062 -0.000001275 -0.000000532 39 1 0.000001841 0.000001553 0.000000139 40 1 0.000001535 0.000000549 -0.000000180 41 1 0.000000859 0.000002012 0.000000573 42 1 0.000000115 0.000001504 0.000000586 43 1 -0.000000799 -0.000000463 0.000000029 44 1 -0.000001825 -0.000000864 0.000000164 45 1 -0.000001467 -0.000000598 0.000000154 46 1 0.000002252 -0.000000197 -0.000000724 47 1 0.000002279 -0.000001633 -0.000001305 48 1 0.000001932 -0.000000604 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000036 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.05D-11 DEPred=-1.77D-11 R= 5.90D-01 Trust test= 5.90D-01 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.87980248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.152105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947546 6.664977 2 9 0 -2.011439 10.803160 2.889709 3 9 0 2.350526 9.529338 -0.057315 4 8 0 1.107022 8.410689 4.442316 5 7 0 1.134131 11.170774 5.057478 6 7 0 2.182749 10.901524 5.860804 7 7 0 2.701595 12.555775 4.412620 8 7 0 -0.483079 7.355944 6.490677 9 7 0 3.712707 4.224900 12.039290 10 6 0 3.095453 11.756190 5.439174 11 6 0 1.462066 12.153103 4.199051 12 6 0 -0.086763 10.392972 5.137944 13 6 0 -0.044989 9.172824 4.182739 14 6 0 -1.330252 8.307984 4.366145 15 6 0 -1.303596 7.079401 3.446991 16 6 0 -1.463267 7.860868 5.798776 17 6 0 -2.194695 7.255987 8.035859 18 6 0 -0.876004 7.013151 7.769684 19 6 0 2.938086 4.698204 11.320441 20 6 0 0.107469 6.424420 8.696815 21 6 0 -0.142987 6.371982 10.074297 22 6 0 0.779610 5.803767 10.938388 23 6 0 1.975766 5.285698 10.427633 24 6 0 2.242393 5.340177 9.055292 25 6 0 1.310161 5.907481 8.199256 26 6 0 0.061124 9.664453 2.744142 27 6 0 1.175341 9.353117 1.965873 28 6 0 1.265916 9.842408 0.671863 29 6 0 0.286742 10.640933 0.103436 30 6 0 -0.829753 10.957570 0.870871 31 6 0 -0.920162 10.467490 2.162849 32 1 0 4.075905 11.808995 5.890749 33 1 0 0.774338 12.537247 3.458012 34 1 0 0.973658 7.975164 5.303820 35 1 0 -2.195497 8.928283 4.118789 36 1 0 -2.751206 7.051504 8.938423 37 1 0 -1.057074 6.792539 10.479359 38 1 0 0.584409 5.766305 12.004023 39 1 0 3.171374 4.937409 8.667822 40 1 0 1.505791 5.947167 7.133991 41 1 0 1.965634 8.736292 2.373690 42 1 0 0.400122 11.002536 -0.911409 43 1 0 -1.629011 11.578386 0.483640 44 1 0 -0.935052 11.038173 4.903729 45 1 0 -0.171289 10.052959 6.171622 46 1 0 -0.415678 6.478949 3.655584 47 1 0 -2.191472 6.465235 3.611225 48 1 0 -1.283136 7.386034 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828326 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660492 4.226027 4.800454 0.000000 5 N 5.455283 3.837834 5.507725 2.827937 0.000000 6 N 5.987645 5.140845 6.077432 3.061627 1.348120 7 N 7.641797 5.253914 5.409519 4.441316 2.188839 8 N 2.555507 5.214034 7.458496 2.799410 4.384330 9 N 9.343823 12.639390 13.278572 9.056735 10.180369 10 C 7.260426 5.786914 5.977054 4.017457 2.082112 11 C 6.584005 3.949932 5.078401 3.767080 1.345142 12 C 4.072462 2.987840 5.803185 2.416292 1.449838 13 C 4.022173 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882757 2.440626 3.840141 15 C 3.723290 3.831185 5.624496 2.928153 5.027475 16 C 1.734116 4.173756 7.184888 2.957816 4.272174 17 C 1.716956 6.252909 9.556497 5.014801 5.939477 18 C 2.539531 6.282319 8.831965 4.117874 5.355608 19 C 8.188708 11.525863 12.374911 8.027699 9.185485 20 C 3.984514 7.575329 9.555449 4.800535 6.068499 21 C 4.696659 8.645504 10.901196 6.118665 7.058889 22 C 6.071681 9.877505 11.715509 7.007296 7.969664 23 C 6.755360 10.156795 11.317379 6.807666 8.011307 24 C 6.293536 9.271120 10.029974 5.656559 7.155880 25 C 4.977568 7.949338 9.075857 4.519061 6.132210 26 C 5.240832 2.369253 3.620467 2.355763 2.961734 27 C 6.417435 3.621003 2.346359 2.650587 3.586585 28 C 7.575754 4.072216 1.343909 4.036258 4.584271 29 C 7.801877 3.615422 2.349614 4.946991 5.053843 30 C 6.868977 2.344340 3.607707 4.795093 4.629252 31 C 5.549113 1.353472 4.062838 3.679113 3.618508 32 H 8.065796 6.861027 6.599487 4.739273 3.123412 33 H 6.731866 3.330253 4.887679 4.255351 2.134242 34 H 4.165473 4.768259 5.749173 0.974504 3.209105 35 H 2.834440 2.249372 6.202212 3.358453 4.122659 36 H 2.452820 7.156054 10.634408 6.078511 6.864835 37 H 4.417724 8.637052 11.407160 6.614198 7.305280 38 H 6.771091 10.732150 12.757565 8.027783 8.818445 39 H 7.120634 9.729089 9.893818 5.846377 7.485973 40 H 4.918537 7.346121 8.078391 3.670568 5.633481 41 H 6.582489 4.511688 2.585895 2.263282 3.717635 42 H 8.834336 4.505982 2.589182 5.989970 6.016201 43 H 7.291884 2.556638 4.508652 5.761189 5.359206 44 H 4.094720 2.295673 6.138694 3.359559 2.079119 45 H 3.531300 3.836652 6.740429 2.705851 2.048157 46 H 4.207412 4.672452 5.544581 2.582476 5.136188 47 H 3.481089 4.401203 6.593683 3.918618 5.940823 48 H 4.619254 3.528193 4.881582 3.307364 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480459 6.441950 0.000000 9 N 9.224520 11.339838 7.628575 0.000000 10 C 1.319566 1.359512 5.768337 10.033089 0.000000 11 C 2.201648 1.320678 5.661084 11.375022 2.088874 12 C 2.435536 3.602604 3.348208 10.005482 3.474996 13 C 3.281329 4.363591 2.969774 10.016368 4.256147 14 C 4.615369 5.856764 2.477442 10.048889 5.712125 15 C 5.708740 6.853077 3.164451 10.350801 6.722557 16 C 4.747933 6.427259 1.301709 8.885662 6.007060 17 C 6.097772 8.073988 2.308075 7.753215 7.414868 18 C 5.302758 7.402012 1.381215 6.860040 6.610610 19 C 8.298154 10.464958 6.488033 1.157928 9.188538 20 C 5.691591 7.916902 2.466481 5.385886 6.925897 21 C 6.609033 8.853561 3.731779 4.830894 7.807788 22 C 7.330606 9.584847 4.877065 3.508256 8.428275 23 C 7.241289 9.463680 5.082465 2.596092 8.246556 24 C 6.413805 8.592446 4.250737 3.508548 7.414124 25 C 5.583031 7.776536 2.869319 4.832098 6.709152 26 C 3.968025 4.256249 4.434174 11.372008 4.565711 27 C 4.310792 4.309645 5.216600 11.584929 4.639548 28 C 5.374702 4.839091 6.565066 12.913620 5.453167 29 C 6.067128 5.297849 7.223616 13.977386 6.132108 30 C 5.829043 5.250588 6.683870 13.809286 6.075725 31 C 4.846784 4.747581 5.348164 12.568910 5.340432 32 H 2.099629 2.152039 6.401087 9.770106 1.080738 33 H 3.229956 2.150799 6.133845 12.303148 3.150019 34 H 3.214921 4.976143 1.978420 8.181285 4.337798 35 H 5.108555 6.101356 3.321217 10.943630 6.142852 36 H 6.974117 8.972900 3.350902 7.706311 8.280232 37 H 6.979345 9.173212 4.068965 5.637106 8.202730 38 H 8.164821 10.402345 5.836391 3.487609 9.234788 39 H 6.665388 8.738818 4.893291 3.488195 7.544913 40 H 5.159935 7.246345 2.520736 5.647888 6.256531 41 H 4.110393 4.391733 4.985092 10.808735 4.448984 42 H 7.003630 6.004550 8.298708 14.987667 6.939935 43 H 6.625824 5.928434 7.431465 14.701726 6.849050 44 H 3.264252 3.971084 4.035034 10.905897 4.128828 45 H 2.521540 4.196622 2.733661 9.136806 3.756205 46 H 5.583367 6.871558 2.968403 9.613055 6.584717 47 H 6.623826 7.853600 3.464566 10.531415 7.699817 48 H 6.029625 6.830791 4.169449 11.308842 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339692 1.550137 0.000000 14 C 4.754986 2.547374 1.559963 0.000000 15 C 5.827257 3.914046 2.551046 1.534591 0.000000 16 C 5.435068 2.956859 2.518792 1.506664 2.483360 17 C 7.216283 4.762559 4.810617 3.914175 4.677922 18 C 6.680950 4.355703 4.268600 3.669742 4.344295 19 C 10.414814 8.933273 8.936876 8.922525 9.254901 20 C 7.408281 5.334107 5.287140 4.936553 5.475468 21 C 8.397385 6.367033 6.524169 6.143346 6.765252 22 C 9.284313 7.446916 7.594031 7.342819 7.879595 23 C 9.285492 7.636694 7.628362 7.536949 7.918393 24 C 8.402853 6.804508 6.607804 6.599982 6.859445 25 C 7.418389 5.607375 5.350823 5.237073 5.548797 26 C 3.205117 2.506571 1.523982 2.531171 3.006484 27 C 3.592939 3.568787 2.536968 3.623756 3.675408 28 C 4.221237 4.698803 3.806976 4.768885 4.683795 29 C 4.521295 5.054430 4.348115 5.121329 5.137416 30 C 4.214086 4.367919 3.843129 4.414492 4.679862 31 C 3.558429 3.090517 2.553829 3.112259 3.643513 32 H 3.132475 4.460901 5.181550 6.618763 7.568357 33 H 1.081515 2.856848 3.537777 4.810475 5.840035 34 H 4.349049 2.645337 1.931024 2.509583 3.071822 35 H 4.876851 2.762381 2.165312 1.092980 2.159899 36 H 8.138773 5.719118 5.868572 4.950109 5.679100 37 H 8.632727 6.514241 6.807165 6.304172 7.042532 38 H 10.123194 8.306598 8.554122 8.274251 8.860676 39 H 8.657822 7.269021 6.956990 7.080242 7.202122 40 H 6.865087 5.126950 4.638930 4.612761 4.771643 41 H 3.906420 3.820736 2.739676 3.875073 3.819048 42 H 5.344935 6.099450 5.431050 6.173117 6.106495 43 H 4.867169 5.044430 4.688196 5.085138 5.397055 44 H 2.736022 1.091208 2.188964 2.810535 4.234357 45 H 3.312022 1.091441 2.178588 2.765480 4.189007 46 H 6.001441 4.198232 2.769885 2.164881 1.091995 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788084 4.239787 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236321 5.758792 10.319566 6.777483 27 C 4.886738 7.252575 6.585415 10.596388 7.417763 28 C 6.136789 8.537790 7.935464 11.943668 8.799119 29 C 6.574815 8.974337 8.560615 12.967916 9.573781 30 C 5.854498 8.179354 7.946962 12.750286 9.092482 31 C 4.506596 6.813988 6.585667 11.490528 7.752106 32 H 6.802837 8.040634 7.145063 9.018844 7.253698 33 H 5.688108 7.593652 7.199290 11.311507 8.078145 34 H 2.489307 4.244964 3.229118 7.127214 3.829818 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818109 2.734896 2.724664 4.588569 2.160818 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597580 2.150696 41 H 4.924931 7.180515 6.337261 9.863882 6.984228 42 H 7.639952 10.041081 9.638727 13.992999 10.647195 43 H 6.488303 8.720043 8.631038 13.624666 9.850633 44 H 3.342960 5.069701 4.941456 9.816853 6.063091 45 H 2.571670 3.923341 3.505833 8.053071 4.429515 46 H 2.756885 4.791190 4.174098 8.553878 5.068596 47 H 2.695080 4.494740 4.395844 9.426918 5.581220 48 H 3.437677 5.711750 5.399166 10.229296 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038233 9.086627 9.048502 7.955370 6.740415 27 C 8.739091 9.657149 9.422631 8.215969 7.123599 28 C 10.121000 11.043036 10.790855 9.565849 8.493954 29 C 10.854800 11.875911 11.752463 10.585759 9.433730 30 C 10.305451 11.423950 11.461796 10.391243 9.153571 31 C 8.942494 10.082144 10.175658 9.154063 7.887093 32 H 8.053710 8.509229 8.218717 7.431130 6.914218 33 H 9.089951 10.064581 10.129363 9.234854 8.168249 34 H 5.155050 6.041604 5.872896 4.756720 3.573807 35 H 6.798202 8.069746 8.394604 7.545756 6.169692 36 H 2.924853 4.245394 5.261186 5.279994 4.283673 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326800 9.130192 8.762003 7.500266 6.509150 42 H 11.934099 12.945613 12.796045 11.609969 10.478166 43 H 11.013429 12.183983 12.307532 11.286108 10.016418 44 H 7.009670 8.170446 8.489838 7.732968 6.498113 45 H 5.364818 6.456152 6.741681 6.029240 4.846750 46 H 6.425393 7.411061 7.280351 6.125275 4.893879 47 H 6.780582 7.934241 8.075927 7.110751 5.798496 48 H 7.825677 8.926519 8.915925 7.805353 6.523526 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533413 5.463447 6.245020 7.015348 7.070331 33 H 3.044869 3.539204 3.907229 3.884191 3.429547 34 H 3.199745 3.616811 5.002704 5.884061 5.638978 35 H 2.742980 4.022199 4.969739 5.021727 4.065984 36 H 7.287374 8.326564 9.605334 10.008503 9.167046 37 H 8.326574 9.166225 10.530193 11.147903 10.474836 38 H 10.060556 10.676089 12.062210 12.863692 12.365119 39 H 8.191983 8.270354 9.572103 10.686440 10.632206 40 H 5.930940 6.198317 7.549142 8.540856 8.353776 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969245 4.035037 45 H 3.457249 4.471188 5.688343 6.113786 5.417551 46 H 3.347462 3.694226 4.800334 5.516634 5.290002 47 H 4.007620 4.731013 5.656737 5.990207 5.435521 48 H 2.667860 3.178203 3.938758 4.281082 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376327 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966556 4.925377 0.000000 35 H 2.796666 7.125224 4.720293 3.515150 0.000000 36 H 7.805773 8.861799 8.518083 5.285651 5.201921 37 H 9.093313 8.518665 9.255001 5.684072 6.805458 38 H 11.009704 9.277757 10.904862 7.065642 8.938842 39 H 9.467689 7.466526 9.520790 5.037303 8.088516 40 H 7.143586 6.520135 7.581358 2.783067 5.628324 41 H 3.371842 5.124885 4.128219 3.185748 4.516331 42 H 3.388286 7.773744 4.646205 6.937074 6.028487 43 H 2.134549 7.863591 3.942384 6.556770 4.534121 44 H 2.799701 5.165081 2.694315 3.631153 2.580017 45 H 4.099135 4.604477 3.798628 2.526107 3.094582 46 H 4.288498 7.319813 6.177228 2.624042 3.062932 47 H 4.442079 8.545877 6.759352 3.893946 2.514805 48 H 3.111721 7.776598 5.647131 3.725484 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709137 2.464188 0.000000 39 H 6.294408 4.960135 4.302289 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866612 10.172115 7.449928 5.536347 42 H 11.070714 12.230988 13.937735 11.671644 9.565966 43 H 9.655845 11.097109 13.091934 11.581326 9.260927 44 H 5.955729 7.009133 8.973044 8.261383 6.070430 45 H 4.829068 5.474628 7.277595 6.601005 4.538313 46 H 5.804386 6.861023 8.438274 6.353410 4.009258 47 H 5.388511 6.968877 8.867529 7.527519 5.133033 48 H 6.710706 8.105460 9.918226 8.070863 5.680696 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966555 4.506728 0.000000 45 H 4.552399 7.169207 6.066714 1.778070 0.000000 46 H 3.522711 6.479644 6.126798 4.755432 4.377639 47 H 4.895991 6.910693 6.020171 4.915376 4.848561 48 H 3.518286 5.183632 4.622051 4.442281 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928505900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1081. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2822 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2070 702. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000075 -0.000003010 -0.000001268 2 9 -0.000000935 -0.000001324 -0.000000244 3 9 0.000001087 0.000002887 0.000000856 4 8 0.000000483 0.000000714 0.000000275 5 7 -0.000001707 0.000000768 0.000000766 6 7 -0.000002081 0.000001262 0.000001001 7 7 -0.000002891 0.000002154 0.000001735 8 7 0.000000514 -0.000000742 -0.000000403 9 7 0.000001248 0.000001225 0.000000124 10 6 -0.000002617 0.000002282 0.000001755 11 6 -0.000002808 0.000001243 0.000001335 12 6 -0.000001516 -0.000000379 0.000000297 13 6 -0.000000203 0.000000250 -0.000000003 14 6 0.000000581 -0.000001100 -0.000000680 15 6 0.000001836 -0.000000804 -0.000000840 16 6 0.000000671 -0.000001700 -0.000000665 17 6 0.000000118 -0.000002647 -0.000001034 18 6 0.000000553 -0.000001478 -0.000001003 19 6 0.000001065 0.000000869 -0.000000048 20 6 0.000000663 -0.000000917 -0.000000618 21 6 0.000000163 -0.000001480 -0.000000634 22 6 0.000000510 -0.000001003 -0.000000498 23 6 0.000001006 0.000000163 -0.000000212 24 6 0.000001349 0.000000748 0.000000130 25 6 0.000001167 0.000000257 -0.000000271 26 6 -0.000000061 0.000000372 0.000000135 27 6 0.000000562 0.000001469 0.000000422 28 6 0.000000395 0.000001836 0.000000747 29 6 0.000000122 0.000001174 0.000000375 30 6 -0.000000372 0.000000078 0.000000178 31 6 -0.000000540 -0.000000303 0.000000094 32 1 -0.000002780 0.000002946 0.000001982 33 1 -0.000002547 0.000000835 0.000001050 34 1 0.000000517 0.000000600 0.000000079 35 1 0.000000089 -0.000001693 -0.000000777 36 1 0.000000021 -0.000003322 -0.000001375 37 1 -0.000000303 -0.000002294 -0.000000861 38 1 0.000000034 -0.000001326 -0.000000552 39 1 0.000001836 0.000001610 0.000000135 40 1 0.000001536 0.000000607 -0.000000185 41 1 0.000000857 0.000002044 0.000000595 42 1 0.000000108 0.000001496 0.000000608 43 1 -0.000000824 -0.000000456 0.000000044 44 1 -0.000001860 -0.000000888 0.000000116 45 1 -0.000001444 -0.000000558 0.000000177 46 1 0.000002260 -0.000000203 -0.000000712 47 1 0.000002258 -0.000001637 -0.000001325 48 1 0.000001958 -0.000000624 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000089 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 1.00D-11 DEPred=-1.15D-11 R=-8.68D-01 Trust test=-8.68D-01 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.75925892D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.863715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947505 6.664965 2 9 0 -2.011426 10.803175 2.889725 3 9 0 2.350509 9.529320 -0.057329 4 8 0 1.107021 8.410671 4.442306 5 7 0 1.134155 11.170764 5.057466 6 7 0 2.182790 10.901500 5.860765 7 7 0 2.701600 12.555789 4.412610 8 7 0 -0.483075 7.355960 6.490686 9 7 0 3.712699 4.224915 12.039311 10 6 0 3.095482 11.756181 5.439137 11 6 0 1.462067 12.153116 4.199057 12 6 0 -0.086740 10.392966 5.137947 13 6 0 -0.044984 9.172821 4.182739 14 6 0 -1.330254 8.307994 4.366150 15 6 0 -1.303619 7.079416 3.446989 16 6 0 -1.463267 7.860869 5.798779 17 6 0 -2.194706 7.255950 8.035849 18 6 0 -0.876007 7.013145 7.769685 19 6 0 2.938081 4.698219 11.320459 20 6 0 0.107468 6.424423 8.696820 21 6 0 -0.143014 6.371943 10.074296 22 6 0 0.779583 5.803732 10.938391 23 6 0 1.975763 5.285711 10.427647 24 6 0 2.242416 5.340233 9.055312 25 6 0 1.310184 5.907533 8.199273 26 6 0 0.061126 9.664451 2.744143 27 6 0 1.175337 9.353108 1.965866 28 6 0 1.265906 9.842397 0.671856 29 6 0 0.286734 10.640929 0.103435 30 6 0 -0.829754 10.957574 0.870877 31 6 0 -0.920157 10.467496 2.162856 32 1 0 4.075943 11.808979 5.890692 33 1 0 0.774323 12.537275 3.458041 34 1 0 0.973663 7.975160 5.303818 35 1 0 -2.195494 8.928303 4.118803 36 1 0 -2.751223 7.051446 8.938404 37 1 0 -1.057121 6.792462 10.479351 38 1 0 0.584361 5.766236 12.004021 39 1 0 3.171415 4.937501 8.667851 40 1 0 1.505836 5.947250 7.134012 41 1 0 1.965628 8.736278 2.373679 42 1 0 0.400109 11.002530 -0.911411 43 1 0 -1.629009 11.578396 0.483652 44 1 0 -0.935029 11.038171 4.903743 45 1 0 -0.171255 10.052951 6.171625 46 1 0 -0.415708 6.478950 3.655575 47 1 0 -2.191503 6.465260 3.611222 48 1 0 -1.283158 7.386053 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828343 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660502 4.226026 4.800454 0.000000 5 N 5.455329 3.837825 5.507721 2.827945 0.000000 6 N 5.987703 5.140835 6.077404 3.061622 1.348120 7 N 7.641841 5.253898 5.409541 4.441347 2.188839 8 N 2.555507 5.214026 7.458499 2.799407 4.384323 9 N 9.343822 12.639384 13.278591 9.056743 10.180367 10 C 7.260480 5.786901 5.977042 4.017472 2.082111 11 C 6.584042 3.949917 5.078431 3.767111 1.345142 12 C 4.072502 2.987840 5.803185 2.416293 1.449839 13 C 4.022189 2.863012 4.882997 1.405476 2.479374 14 C 2.842631 2.978214 5.882757 2.440625 3.840141 15 C 3.723263 3.831177 5.624494 2.928153 5.027475 16 C 1.734116 4.173756 7.184888 2.957817 4.272183 17 C 1.716956 6.252918 9.556502 5.014811 5.939516 18 C 2.539531 6.282317 8.831970 4.117879 5.355621 19 C 8.188708 11.525857 12.374928 8.027706 9.185482 20 C 3.984514 7.575324 9.555457 4.800539 6.068504 21 C 4.696658 8.645510 10.901217 6.118685 7.058926 22 C 6.071680 9.877509 11.715531 7.007315 7.969695 23 C 6.755360 10.156789 11.317393 6.807671 8.011305 24 C 6.293537 9.271104 10.029974 5.656548 7.155845 25 C 4.977569 7.949321 9.075852 4.519045 6.132173 26 C 5.240844 2.369252 3.620467 2.355764 2.961728 27 C 6.417442 3.621003 2.346359 2.650587 3.586580 28 C 7.575758 4.072216 1.343909 4.036258 4.584266 29 C 7.801882 3.615422 2.349614 4.946992 5.053837 30 C 6.868985 2.344341 3.607707 4.795093 4.629245 31 C 5.549124 1.353472 4.062838 3.679113 3.618500 32 H 8.065856 6.861013 6.599463 4.739284 3.123412 33 H 6.731892 3.330238 4.887738 4.255388 2.134242 34 H 4.165485 4.768257 5.749176 0.974504 3.209102 35 H 2.834442 2.249368 6.202213 3.358453 4.122655 36 H 2.452820 7.156067 10.634414 6.078522 6.864883 37 H 4.417722 8.637068 11.407189 6.614229 7.305345 38 H 6.771089 10.732160 12.757596 8.027810 8.818493 39 H 7.120636 9.729065 9.893809 5.846354 7.485912 40 H 4.918541 7.346094 8.078371 3.670528 5.633408 41 H 6.582496 4.511687 2.585895 2.263282 3.717632 42 H 8.834339 4.505982 2.589182 5.989971 6.016196 43 H 7.291892 2.556638 4.508652 5.761188 5.359199 44 H 4.094756 2.295674 6.138699 3.359560 2.079118 45 H 3.531354 3.836657 6.740427 2.705849 2.048158 46 H 4.207383 4.672448 5.544581 2.582479 5.136195 47 H 3.481048 4.401192 6.593679 3.918620 5.940824 48 H 4.619232 3.528185 4.881577 3.307362 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480457 6.441954 0.000000 9 N 9.224524 11.339856 7.628578 0.000000 10 C 1.319566 1.359512 5.768342 10.033106 0.000000 11 C 2.201648 1.320678 5.661082 11.375029 2.088874 12 C 2.435537 3.602604 3.348192 10.005469 3.474997 13 C 3.281323 4.363603 2.969769 10.016370 4.256149 14 C 4.615368 5.856771 2.477445 10.048896 5.712130 15 C 5.708738 6.853091 3.164468 10.350827 6.722564 16 C 4.747948 6.427274 1.301708 8.885664 6.007078 17 C 6.097827 8.074030 2.308075 7.753213 7.414923 18 C 5.302784 7.402035 1.381215 6.860041 6.610640 19 C 8.298158 10.464975 6.488035 1.157928 9.188556 20 C 5.691607 7.916920 2.466481 5.385886 6.925920 21 C 6.609092 8.853613 3.731781 4.830893 7.807853 22 C 7.330656 9.584896 4.877068 3.508256 8.428335 23 C 7.241296 9.463696 5.082468 2.596092 8.246574 24 C 6.413765 8.592425 4.250737 3.508549 7.414097 25 C 5.582989 7.776513 2.869319 4.832098 6.709122 26 C 3.968007 4.256256 4.434171 11.372014 4.565703 27 C 4.310767 4.309663 5.216601 11.584941 4.639539 28 C 5.374677 4.839107 6.565066 12.913634 5.453153 29 C 6.067106 5.297854 7.223614 13.977396 6.132093 30 C 5.829025 5.250582 6.683866 13.809290 6.075709 31 C 4.846768 4.747576 5.348159 12.568911 5.340419 32 H 2.099629 2.152039 6.401095 9.770132 1.080738 33 H 3.229956 2.150799 6.133842 12.303153 3.150020 34 H 3.214909 4.976161 1.978421 8.181291 4.337804 35 H 5.108552 6.101352 3.321216 10.943631 6.142849 36 H 6.974185 8.972952 3.350902 7.706308 8.280299 37 H 6.979438 9.173291 4.068969 5.637105 8.202827 38 H 8.164895 10.402415 5.836395 3.487608 9.234872 39 H 6.665313 8.738770 4.893291 3.488196 7.544850 40 H 5.159846 7.246286 2.520734 5.647889 6.256457 41 H 4.110367 4.391760 4.985095 10.808751 4.448979 42 H 7.003608 6.004554 8.298706 14.987679 6.939919 43 H 6.625809 5.928421 7.431460 14.701728 6.849033 44 H 3.264255 3.971075 4.035013 10.905877 4.128825 45 H 2.521546 4.196620 2.733641 9.136785 3.756208 46 H 5.583368 6.871585 2.968423 9.613087 6.584733 47 H 6.623828 7.853611 3.464590 10.531449 7.699826 48 H 6.029614 6.830800 4.169464 11.308868 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339705 1.550136 0.000000 14 C 4.754992 2.547372 1.559963 0.000000 15 C 5.827269 3.914045 2.551046 1.534591 0.000000 16 C 5.435078 2.956863 2.518795 1.506664 2.483359 17 C 7.216315 4.762586 4.810629 3.914175 4.677909 18 C 6.680964 4.355706 4.268604 3.669744 4.344300 19 C 10.414820 8.933260 8.936878 8.922531 9.254925 20 C 7.408288 5.334100 5.287141 4.936556 5.475482 21 C 8.397421 6.367051 6.524184 6.143351 6.765258 22 C 9.284346 7.446928 7.594044 7.342825 7.879606 23 C 9.285498 7.636681 7.628363 7.536955 7.918416 24 C 8.402829 6.804471 6.607791 6.599986 6.859476 25 C 7.418363 5.607337 5.350806 5.237075 5.548826 26 C 3.205132 2.506571 1.523981 2.531170 3.006481 27 C 3.592966 3.568786 2.536969 3.623756 3.675408 28 C 4.221262 4.698803 3.806976 4.768884 4.683790 29 C 4.521310 5.054432 4.348114 5.121326 5.137407 30 C 4.214089 4.367921 3.843128 4.414489 4.679852 31 C 3.558430 3.090518 2.553828 3.112255 3.643505 32 H 3.132476 4.460902 5.181551 6.618768 7.568364 33 H 1.081515 2.856847 3.537797 4.810481 5.840051 34 H 4.349064 2.645327 1.931023 2.509588 3.071838 35 H 4.876845 2.762378 2.165311 1.092980 2.159899 36 H 8.138812 5.719152 5.868587 4.950108 5.679083 37 H 8.632787 6.514282 6.807191 6.304178 7.042529 38 H 10.123243 8.306622 8.554142 8.274258 8.860683 39 H 8.657776 7.268968 6.956967 7.080245 7.202161 40 H 6.865031 5.126886 4.638896 4.612762 4.771684 41 H 3.906452 3.820734 2.739676 3.875075 3.819052 42 H 5.344950 6.099453 5.431050 6.173114 6.106486 43 H 4.867165 5.044433 4.688195 5.085133 5.397043 44 H 2.736011 1.091208 2.188963 2.810529 4.234351 45 H 3.312017 1.091441 2.178587 2.765483 4.189010 46 H 6.001465 4.198234 2.769888 2.164881 1.091995 47 H 6.785708 4.710391 3.502150 2.169639 1.092015 48 H 5.788093 4.239784 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737130 6.608794 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715933 3.024265 2.501930 3.721212 1.401048 22 C 5.973090 4.402281 3.774170 2.455046 2.421081 23 C 6.315441 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487239 3.722135 1.400448 26 C 3.861021 6.236330 5.758795 10.319571 6.777485 27 C 4.886740 7.252582 6.585419 10.596399 7.417768 28 C 6.136789 8.537795 7.935467 11.943680 8.799124 29 C 6.574814 8.974342 8.560617 12.967925 9.573783 30 C 5.854497 8.179360 7.946962 12.750289 9.092482 31 C 4.506596 6.813996 6.585667 11.490528 7.752105 32 H 6.802857 8.040697 7.145099 9.018869 7.253729 33 H 5.688114 7.593672 7.199297 11.311510 8.078147 34 H 2.489312 4.244975 3.229125 7.127219 3.829822 35 H 2.120823 4.259110 4.328720 9.803625 5.703621 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818112 2.734890 2.724664 4.588568 2.160819 38 H 6.861873 5.068417 4.649415 2.673558 3.405615 39 H 6.185300 5.879617 4.636446 2.673580 3.405811 40 H 3.776288 4.027408 2.685775 4.597580 2.150696 41 H 4.924933 7.180523 6.337267 9.863897 6.984235 42 H 7.639951 10.041085 9.638729 13.993008 10.647197 43 H 6.488301 8.720048 8.631037 13.624667 9.850631 44 H 3.342958 5.069721 4.941451 9.816833 6.063077 45 H 2.571679 3.923379 3.505837 8.053050 4.429505 46 H 2.756882 4.791175 4.174103 8.553908 5.068613 47 H 2.695080 4.494722 4.395852 9.426951 5.581240 48 H 3.437677 5.711739 5.399171 10.229320 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038248 9.086641 9.048505 7.955360 6.740403 27 C 8.739109 9.657168 9.422639 8.215964 7.123589 28 C 10.121017 11.043055 10.790864 9.565845 8.493946 29 C 10.854815 11.875927 11.752469 10.585754 9.433720 30 C 10.305462 11.423961 11.461798 10.391233 9.153558 31 C 8.942505 10.082153 10.175658 9.154051 7.887079 32 H 8.053788 8.509303 8.218743 7.431104 6.914190 33 H 9.089976 10.064604 10.129366 9.234834 8.168225 34 H 5.155068 6.041620 5.872900 4.756709 3.573791 35 H 6.798203 8.069747 8.394605 7.545756 6.169690 36 H 2.924847 4.245388 5.261184 5.279995 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326821 9.130215 8.762016 7.500264 6.509143 42 H 11.934114 12.945629 12.796052 11.609965 10.478158 43 H 11.013437 12.183991 12.307531 11.286097 10.016404 44 H 7.009679 8.170448 8.489819 7.732928 6.498072 45 H 5.364836 6.456161 6.741661 6.029194 4.846701 46 H 6.425402 7.411075 7.280378 6.125313 4.893915 47 H 6.780586 7.934253 8.075957 7.110798 5.798541 48 H 7.825683 8.926531 8.915947 7.805381 6.523552 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393300 1.384760 32 H 5.533401 5.463430 6.244998 7.015325 7.070310 33 H 3.044900 3.539254 3.907282 3.884232 3.429568 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742980 4.022200 4.969739 5.021725 4.065982 36 H 7.287385 8.326572 9.605340 10.008509 9.167054 37 H 8.326599 9.166253 10.530220 11.147927 10.474857 38 H 10.060577 10.676116 12.062237 12.863715 12.365136 39 H 8.191964 8.270339 9.572090 10.686426 10.632188 40 H 5.930912 6.198292 7.549119 8.540834 8.353752 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746507 3.990513 4.917606 4.969252 4.035044 45 H 3.457249 4.471185 5.688341 6.113788 5.417554 46 H 3.347462 3.694229 4.800332 5.516629 5.289996 47 H 4.007616 4.731011 5.656731 5.990195 5.435507 48 H 2.667855 3.178199 3.938750 4.281070 3.911003 31 32 33 34 35 31 C 0.000000 32 H 6.376311 0.000000 33 H 2.971995 4.165201 0.000000 34 H 4.434404 4.966561 4.925396 0.000000 35 H 2.796663 7.125223 4.720286 3.515153 0.000000 36 H 7.805783 8.861877 8.518109 5.285663 5.201922 37 H 9.093334 8.518778 9.255045 5.684100 6.805460 38 H 11.009720 9.277859 10.904899 7.065664 8.938844 39 H 9.467669 7.466458 9.520753 5.037281 8.088514 40 H 7.143560 6.520058 7.581312 2.783026 5.628322 41 H 3.371842 5.124871 4.128272 3.185751 4.516333 42 H 3.388286 7.773720 4.646245 6.937075 6.028484 43 H 2.134549 7.863570 3.942391 6.556769 4.534117 44 H 2.799705 5.165080 2.694300 3.631143 2.580008 45 H 4.099137 4.604481 3.798621 2.526092 3.094585 46 H 4.288494 7.319828 6.177257 2.624062 3.062932 47 H 4.442069 8.545887 6.759360 3.893964 2.514803 48 H 3.111710 7.776595 5.647148 3.725496 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304684 0.000000 38 H 4.709128 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753696 4.298188 4.959725 2.479196 0.000000 41 H 8.257297 8.866643 10.172145 7.449915 5.536321 42 H 11.070719 12.231012 13.937758 11.671631 9.565945 43 H 9.655852 11.097127 13.091948 11.581307 9.260904 44 H 5.955756 7.009163 8.973059 8.261329 6.070370 45 H 4.829113 5.474674 7.277618 6.600941 4.538238 46 H 5.804365 6.861021 8.438284 6.353458 4.009308 47 H 5.388485 6.968865 8.867532 7.527578 5.133098 48 H 6.710691 8.105459 9.918234 8.070899 5.680731 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966563 4.506734 0.000000 45 H 4.552394 7.169209 6.066718 1.778070 0.000000 46 H 3.522719 6.479637 6.126790 4.755429 4.377642 47 H 4.895995 6.910678 6.020154 4.915368 4.848566 48 H 3.518288 5.183619 4.622036 4.442275 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722494 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8917861672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000004 -0.000015 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1899. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1899. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000128 -0.000002929 -0.000001183 2 9 -0.000001099 -0.000001269 -0.000000260 3 9 0.000000897 0.000002897 0.000001017 4 8 0.000000308 0.000001092 0.000000176 5 7 -0.000002467 0.000000694 0.000001077 6 7 -0.000002050 0.000001630 0.000001309 7 7 -0.000002969 0.000002220 0.000001670 8 7 0.000000766 -0.000001071 -0.000000621 9 7 0.000001381 0.000001233 0.000000222 10 6 -0.000002554 0.000002127 0.000001500 11 6 -0.000002166 0.000001158 0.000001059 12 6 -0.000001149 -0.000000052 0.000000193 13 6 0.000000065 -0.000000412 0.000000088 14 6 0.000000505 -0.000001070 -0.000000585 15 6 0.000001873 -0.000001038 -0.000000964 16 6 0.000000167 -0.000001311 -0.000000835 17 6 0.000000266 -0.000002667 -0.000001221 18 6 0.000000362 -0.000001470 -0.000000588 19 6 0.000001017 0.000000800 -0.000000136 20 6 0.000000524 -0.000000932 -0.000000491 21 6 0.000000259 -0.000001410 -0.000000658 22 6 0.000000315 -0.000000851 -0.000000469 23 6 0.000000998 0.000000194 -0.000000067 24 6 0.000001415 0.000000742 -0.000000232 25 6 0.000001250 0.000000067 -0.000000235 26 6 0.000000086 0.000000422 0.000000233 27 6 0.000000370 0.000001488 0.000000546 28 6 0.000000768 0.000001857 0.000000335 29 6 0.000000007 0.000001168 0.000000661 30 6 -0.000000536 0.000000114 0.000000119 31 6 -0.000000352 -0.000000240 -0.000000128 32 1 -0.000002833 0.000002918 0.000002032 33 1 -0.000002647 0.000000808 0.000001130 34 1 0.000000488 0.000000471 0.000000088 35 1 0.000000141 -0.000001819 -0.000000715 36 1 0.000000023 -0.000003283 -0.000001372 37 1 -0.000000276 -0.000002259 -0.000000865 38 1 0.000000036 -0.000001262 -0.000000573 39 1 0.000001824 0.000001576 0.000000144 40 1 0.000001526 0.000000571 -0.000000214 41 1 0.000000873 0.000001991 0.000000610 42 1 0.000000149 0.000001514 0.000000551 43 1 -0.000000794 -0.000000457 0.000000040 44 1 -0.000001825 -0.000000923 0.000000201 45 1 -0.000001555 -0.000000631 0.000000188 46 1 0.000002245 -0.000000183 -0.000000719 47 1 0.000002308 -0.000001620 -0.000001287 48 1 0.000001931 -0.000000592 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000065 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= 1.36D-12 DEPred=-4.86D-11 R=-2.80D-02 Trust test=-2.80D-02 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-6.23678027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Quartic linear search produced a step of -0.57988. Iteration 1 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 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A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 -0.00000 0.00000 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3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01954 -0.00000 -0.00000 0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 0.00000 -0.00000 3.10940 D107 -3.13057 -0.00000 -0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.494183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947535 6.664972 2 9 0 -2.011433 10.803170 2.889719 3 9 0 2.350510 9.529328 -0.057328 4 8 0 1.107024 8.410685 4.442310 5 7 0 1.134141 11.170771 5.057474 6 7 0 2.182765 10.901514 5.860790 7 7 0 2.701602 12.555777 4.412615 8 7 0 -0.483076 7.355949 6.490680 9 7 0 3.712700 4.224906 12.039303 10 6 0 3.095467 11.756184 5.439160 11 6 0 1.462071 12.153106 4.199053 12 6 0 -0.086753 10.392971 5.137945 13 6 0 -0.044986 9.172825 4.182738 14 6 0 -1.330250 8.307987 4.366146 15 6 0 -1.303598 7.079405 3.446991 16 6 0 -1.463265 7.860870 5.798776 17 6 0 -2.194698 7.255976 8.035855 18 6 0 -0.876005 7.013149 7.769684 19 6 0 2.938081 4.698210 11.320452 20 6 0 0.107468 6.424421 8.696817 21 6 0 -0.143002 6.371960 10.074296 22 6 0 0.779594 5.803746 10.938389 23 6 0 1.975763 5.285703 10.427641 24 6 0 2.242405 5.340205 9.055304 25 6 0 1.310173 5.907507 8.199265 26 6 0 0.061123 9.664455 2.744141 27 6 0 1.175336 9.353114 1.965866 28 6 0 1.265906 9.842403 0.671856 29 6 0 0.286732 10.640931 0.103434 30 6 0 -0.829758 10.957574 0.870874 31 6 0 -0.920161 10.467495 2.162853 32 1 0 4.075922 11.808984 5.890727 33 1 0 0.774337 12.537257 3.458023 34 1 0 0.973662 7.975163 5.303816 35 1 0 -2.195495 8.928288 4.118792 36 1 0 -2.751212 7.051487 8.938415 37 1 0 -1.057100 6.792497 10.479354 38 1 0 0.584381 5.766266 12.004022 39 1 0 3.171395 4.937456 8.667839 40 1 0 1.505815 5.947210 7.134002 41 1 0 1.965628 8.736285 2.373680 42 1 0 0.400108 11.002533 -0.911412 43 1 0 -1.629015 11.578393 0.483647 44 1 0 -0.935041 11.038174 4.903736 45 1 0 -0.171274 10.052956 6.171623 46 1 0 -0.415681 6.478952 3.655581 47 1 0 -2.191475 6.465240 3.611227 48 1 0 -1.283140 7.386038 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455297 3.837829 5.507730 2.827938 0.000000 6 N 5.987663 5.140840 6.077430 3.061623 1.348120 7 N 7.641810 5.253907 5.409533 4.441322 2.188839 8 N 2.555507 5.214031 7.458498 2.799412 4.384328 9 N 9.343823 12.639388 13.278589 9.056743 10.180370 10 C 7.260443 5.786908 5.977058 4.017458 2.082112 11 C 6.584016 3.949925 5.078416 3.767087 1.345142 12 C 4.072474 2.987838 5.803188 2.416292 1.449838 13 C 4.022177 2.863012 4.882996 1.405475 2.479373 14 C 2.842632 2.978218 5.882754 2.440625 3.840141 15 C 3.723281 3.831188 5.624489 2.928150 5.027474 16 C 1.734116 4.173755 7.184886 2.957817 4.272176 17 C 1.716956 6.252909 9.556498 5.014807 5.939490 18 C 2.539532 6.282317 8.831969 4.117879 5.355613 19 C 8.188708 11.525861 12.374927 8.027707 9.185485 20 C 3.984514 7.575327 9.555456 4.800541 6.068502 21 C 4.696658 8.645507 10.901210 6.118679 7.058908 22 C 6.071680 9.877507 11.715525 7.007310 7.969681 23 C 6.755360 10.156793 11.317392 6.807673 8.011307 24 C 6.293537 9.271114 10.029980 5.656558 7.155864 25 C 4.977569 7.949331 9.075859 4.519058 6.132192 26 C 5.240834 2.369252 3.620467 2.355764 2.961733 27 C 6.417435 3.621003 2.346359 2.650587 3.586588 28 C 7.575752 4.072216 1.343909 4.036259 4.584275 29 C 7.801874 3.615422 2.349614 4.946992 5.053845 30 C 6.868976 2.344341 3.607707 4.795093 4.629252 31 C 5.549113 1.353472 4.062838 3.679113 3.618506 32 H 8.065814 6.861021 6.599487 4.739273 3.123412 33 H 6.731873 3.330247 4.887704 4.255361 2.134242 34 H 4.165478 4.768258 5.749174 0.974504 3.209104 35 H 2.834440 2.249373 6.202208 3.358453 4.122660 36 H 2.452819 7.156055 10.634409 6.078517 6.864851 37 H 4.417722 8.637060 11.407178 6.614217 7.305313 38 H 6.771089 10.732155 12.757586 8.027801 8.818471 39 H 7.120636 9.729079 9.893820 5.846370 7.485943 40 H 4.918540 7.346109 8.078385 3.670552 5.633445 41 H 6.582490 4.511687 2.585894 2.263282 3.717639 42 H 8.834332 4.505982 2.589182 5.989971 6.016204 43 H 7.291882 2.556638 4.508652 5.761189 5.359205 44 H 4.094730 2.295671 6.138698 3.359560 2.079119 45 H 3.531316 3.836651 6.740431 2.705849 2.048157 46 H 4.207405 4.672455 5.544574 2.582473 5.136187 47 H 3.481075 4.401207 6.593675 3.918616 5.940823 48 H 4.619246 3.528198 4.881574 3.307362 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480458 6.441951 0.000000 9 N 9.224523 11.339846 7.628576 0.000000 10 C 1.319566 1.359512 5.768338 10.033096 0.000000 11 C 2.201648 1.320678 5.661084 11.375026 2.088874 12 C 2.435536 3.602604 3.348203 10.005479 3.474997 13 C 3.281326 4.363594 2.969774 10.016372 4.256146 14 C 4.615368 5.856765 2.477443 10.048892 5.712126 15 C 5.708737 6.853079 3.164455 10.350808 6.722556 16 C 4.747936 6.427263 1.301709 8.885663 6.007065 17 C 6.097790 8.074002 2.308075 7.753214 7.414886 18 C 5.302767 7.402020 1.381215 6.860040 6.610621 19 C 8.298156 10.464965 6.488034 1.157928 9.188545 20 C 5.691597 7.916909 2.466481 5.385886 6.925905 21 C 6.609061 8.853586 3.731781 4.830893 7.807819 22 C 7.330630 9.584871 4.877067 3.508256 8.428304 23 C 7.241293 9.463686 5.082467 2.596092 8.246563 24 C 6.413785 8.592432 4.250737 3.508548 7.414108 25 C 5.583009 7.776521 2.869319 4.832098 6.709134 26 C 3.968020 4.256251 4.434174 11.372015 4.565708 27 C 4.310788 4.309654 5.216602 11.584941 4.639549 28 C 5.374699 4.839101 6.565067 12.913634 5.453168 29 C 6.067125 5.297855 7.223616 13.977397 6.132108 30 C 5.829039 5.250589 6.683869 13.809292 6.075722 31 C 4.846779 4.747580 5.348163 12.568913 5.340428 32 H 2.099629 2.152039 6.401088 9.770116 1.080738 33 H 3.229956 2.150799 6.133844 12.303151 3.150019 34 H 3.214916 4.976147 1.978423 8.181292 4.337798 35 H 5.108556 6.101357 3.321217 10.943631 6.142852 36 H 6.974140 8.972918 3.350902 7.706310 8.280254 37 H 6.979390 9.173252 4.068968 5.637105 8.202777 38 H 8.164858 10.402381 5.836393 3.487609 9.234829 39 H 6.665351 8.738790 4.893290 3.488196 7.544878 40 H 5.159890 7.246310 2.520734 5.647888 6.256489 41 H 4.110390 4.391745 4.985095 10.808750 4.448987 42 H 7.003628 6.004557 8.298708 14.987679 6.939936 43 H 6.625821 5.928432 7.431464 14.701730 6.849047 44 H 3.264253 3.971082 4.035027 10.905890 4.128827 45 H 2.521542 4.196622 2.733654 9.136799 3.756206 46 H 5.583362 6.871561 2.968409 9.613066 6.584716 47 H 6.623824 7.853601 3.464570 10.531422 7.699816 48 H 6.029620 6.830793 4.169453 11.308851 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827260 3.914046 2.551045 1.534591 0.000000 16 C 5.435071 2.956860 2.518794 1.506664 2.483359 17 C 7.216293 4.762568 4.810622 3.914174 4.677917 18 C 6.680955 4.355705 4.268603 3.669743 4.344295 19 C 10.414817 8.933270 8.936880 8.922528 9.254907 20 C 7.408284 5.334106 5.287143 4.936554 5.475471 21 C 8.397404 6.367044 6.524179 6.143349 6.765252 22 C 9.284331 7.446925 7.594040 7.342822 7.879596 23 C 9.285495 7.636691 7.628365 7.536952 7.918399 24 C 8.402840 6.804493 6.607800 6.599984 6.859455 25 C 7.418375 5.607359 5.350817 5.237074 5.548806 26 C 3.205122 2.506571 1.523981 2.531170 3.006483 27 C 3.592951 3.568789 2.536968 3.623754 3.675404 28 C 4.221250 4.698805 3.806976 4.768882 4.683789 29 C 4.521304 5.054432 4.348114 5.121326 5.137411 30 C 4.214089 4.367920 3.843129 4.414490 4.679860 31 C 3.558430 3.090517 2.553828 3.112258 3.643513 32 H 3.132475 4.460901 5.181549 6.618763 7.568355 33 H 1.081515 2.856847 3.537783 4.810477 5.840041 34 H 4.349052 2.645334 1.931024 2.509583 3.071823 35 H 4.876851 2.762383 2.165312 1.092980 2.159899 36 H 8.138785 5.719129 5.868577 4.950108 5.679093 37 H 8.632760 6.514264 6.807181 6.304176 7.042528 38 H 10.123221 8.306613 8.554135 8.274255 8.860675 39 H 8.657797 7.268997 6.956981 7.080243 7.202136 40 H 6.865056 5.126920 4.638915 4.612761 4.771658 41 H 3.906433 3.820738 2.739676 3.875070 3.819043 42 H 5.344945 6.099453 5.431050 6.173114 6.106490 43 H 4.867170 5.044431 4.688196 5.085136 5.397054 44 H 2.736019 1.091208 2.188964 2.810536 4.234358 45 H 3.312020 1.091441 2.178587 2.765481 4.189007 46 H 6.001445 4.198231 2.769885 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239788 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402282 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487239 3.722135 1.400448 26 C 3.861019 6.236323 5.758794 10.319572 6.777486 27 C 4.886738 7.252577 6.585418 10.596399 7.417768 28 C 6.136787 8.537790 7.935466 11.943680 8.799124 29 C 6.574813 8.974337 8.560617 12.967925 9.573784 30 C 5.854496 8.179354 7.946962 12.750291 9.092483 31 C 4.506595 6.813989 6.585667 11.490531 7.752107 32 H 6.802842 8.040656 7.145075 9.018853 7.253709 33 H 5.688109 7.593658 7.199293 11.311509 8.078146 34 H 2.489310 4.244970 3.229124 7.127220 3.829824 35 H 2.120823 4.259109 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734891 2.724664 4.588568 2.160819 38 H 6.861872 5.068418 4.649415 2.673559 3.405615 39 H 6.185300 5.879617 4.636446 2.673580 3.405811 40 H 3.776289 4.027407 2.685774 4.597580 2.150696 41 H 4.924931 7.180519 6.337266 9.863896 6.984235 42 H 7.639950 10.041080 9.638728 13.993009 10.647198 43 H 6.488301 8.720042 8.631037 13.624670 9.850633 44 H 3.342960 5.069707 4.941454 9.816846 6.063086 45 H 2.571672 3.923353 3.505834 8.053064 4.429512 46 H 2.756885 4.791186 4.174099 8.553888 5.068601 47 H 2.695078 4.494731 4.395843 9.426924 5.581222 48 H 3.437677 5.711745 5.399167 10.229305 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038243 9.086637 9.048507 7.955369 6.740412 27 C 8.739103 9.657163 9.422640 8.215972 7.123598 28 C 10.121012 11.043050 10.790865 9.565853 8.493954 29 C 10.854809 11.875923 11.752470 10.585761 9.433728 30 C 10.305458 11.423958 11.461800 10.391241 9.153567 31 C 8.942500 10.082150 10.175661 9.154059 7.887088 32 H 8.053745 8.509263 8.218727 7.431113 6.914199 33 H 9.089965 10.064595 10.129365 9.234843 8.168236 34 H 5.155064 6.041616 5.872903 4.756718 3.573803 35 H 6.798204 8.069748 8.394605 7.545757 6.169691 36 H 2.924849 4.245391 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326815 9.130209 8.762016 7.500271 6.509152 42 H 11.934109 12.945624 12.796053 11.609972 10.478166 43 H 11.013434 12.183988 12.307534 11.286105 10.016413 44 H 7.009677 8.170450 8.489831 7.732951 6.498095 45 H 5.364829 6.456159 6.741674 6.029219 4.846727 46 H 6.425395 7.411065 7.280360 6.125289 4.893893 47 H 6.780576 7.934238 8.075932 7.110764 5.798509 48 H 7.825677 8.926522 8.915932 7.805363 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533409 5.463445 6.245018 7.015346 7.070327 33 H 3.044880 3.539223 3.907250 3.884208 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022196 4.969735 5.021722 4.065981 36 H 7.287377 8.326566 9.605335 10.008502 9.167045 37 H 8.326589 9.166242 10.530209 11.147917 10.474847 38 H 10.060569 10.676107 12.062228 12.863707 12.365130 39 H 8.191978 8.270352 9.572102 10.686438 10.632201 40 H 5.930929 6.198309 7.549134 8.540848 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990513 4.917606 4.969249 4.035040 45 H 3.457249 4.471188 5.688344 6.113788 5.417552 46 H 3.347461 3.694222 4.800329 5.516631 5.290001 47 H 4.007619 4.731008 5.656731 5.990202 5.435519 48 H 2.667859 3.178197 3.938751 4.281077 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966555 4.925382 0.000000 35 H 2.796664 7.125225 4.720293 3.515151 0.000000 36 H 7.805774 8.861826 8.518091 5.285658 5.201921 37 H 9.093324 8.518719 9.255027 5.684091 6.805461 38 H 11.009714 9.277806 10.904884 7.065658 8.938845 39 H 9.467682 7.466487 9.520769 5.037295 8.088515 40 H 7.143575 6.520091 7.581333 2.783049 5.628323 41 H 3.371842 5.124884 4.128239 3.185750 4.516328 42 H 3.388286 7.773743 4.646223 6.937074 6.028482 43 H 2.134549 7.863587 3.942389 6.556769 4.534118 44 H 2.799702 5.165081 2.694311 3.631150 2.580019 45 H 4.099135 4.604478 3.798626 2.526102 3.094586 46 H 4.288499 7.319810 6.177235 2.624043 3.062932 47 H 4.442080 8.545876 6.759356 3.893946 2.514805 48 H 3.111722 7.776595 5.647139 3.725485 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304687 0.000000 38 H 4.709131 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753695 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866631 10.172135 7.449927 5.536338 42 H 11.070713 12.231002 13.937750 11.671643 9.565959 43 H 9.655843 11.097119 13.091943 11.581320 9.260918 44 H 5.955736 7.009151 8.973055 8.261359 6.070402 45 H 4.829082 5.474653 7.277609 6.600975 4.538276 46 H 5.804381 6.861020 8.438276 6.353428 4.009278 47 H 5.388500 6.968865 8.867522 7.527537 5.133055 48 H 6.710699 8.105457 9.918227 8.070877 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484836 5.966560 4.506730 0.000000 45 H 4.552400 7.169209 6.066715 1.778070 0.000000 46 H 3.522706 6.479639 6.126798 4.755432 4.377637 47 H 4.895985 6.910686 6.020170 4.915377 4.848561 48 H 3.518280 5.183626 4.622050 4.442283 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924116278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000026 0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000016 0.000009 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 3261 2996. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2589. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2123 325. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 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 0.000000049 -0.000003054 -0.000001260 2 9 -0.000001009 -0.000001300 -0.000000261 3 9 0.000000966 0.000002919 0.000000951 4 8 0.000000409 0.000000798 0.000000265 5 7 -0.000002061 0.000000610 0.000000739 6 7 -0.000001970 0.000001403 0.000001250 7 7 -0.000003091 0.000002104 0.000001800 8 7 0.000000684 -0.000000812 -0.000000554 9 7 0.000001250 0.000001267 0.000000116 10 6 -0.000002544 0.000002243 0.000001546 11 6 -0.000002477 0.000001390 0.000001220 12 6 -0.000001333 -0.000000250 0.000000294 13 6 -0.000000132 -0.000000066 0.000000134 14 6 0.000000562 -0.000001079 -0.000000621 15 6 0.000001724 -0.000000892 -0.000000906 16 6 0.000000375 -0.000001554 -0.000000730 17 6 0.000000122 -0.000002589 -0.000001052 18 6 0.000000443 -0.000001506 -0.000000847 19 6 0.000001271 0.000000704 0.000000122 20 6 0.000000601 -0.000000914 -0.000000503 21 6 0.000000160 -0.000001457 -0.000000639 22 6 0.000000248 -0.000000822 -0.000000459 23 6 0.000000971 0.000000194 -0.000000203 24 6 0.000001337 0.000000757 -0.000000235 25 6 0.000001273 0.000000161 -0.000000293 26 6 0.000000062 0.000000378 0.000000146 27 6 0.000000552 0.000001443 0.000000459 28 6 0.000000578 0.000001839 0.000000511 29 6 0.000000066 0.000001189 0.000000493 30 6 -0.000000400 0.000000083 0.000000166 31 6 -0.000000561 -0.000000229 -0.000000076 32 1 -0.000002812 0.000002925 0.000002017 33 1 -0.000002574 0.000000821 0.000001070 34 1 0.000000535 0.000000607 0.000000082 35 1 0.000000153 -0.000001709 -0.000000718 36 1 0.000000050 -0.000003317 -0.000001364 37 1 -0.000000262 -0.000002266 -0.000000860 38 1 0.000000052 -0.000001291 -0.000000512 39 1 0.000001866 0.000001558 0.000000135 40 1 0.000001525 0.000000569 -0.000000196 41 1 0.000000859 0.000002028 0.000000628 42 1 0.000000132 0.000001501 0.000000601 43 1 -0.000000820 -0.000000456 0.000000059 44 1 -0.000001879 -0.000000928 0.000000126 45 1 -0.000001501 -0.000000560 0.000000221 46 1 0.000002274 -0.000000205 -0.000000701 47 1 0.000002301 -0.000001611 -0.000001332 48 1 0.000001975 -0.000000625 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000037 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= -1.96D-11 DEPred=-1.49D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.30553451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 -0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 -0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 -0.00001 -0.00001 1.23710 D6 -0.88268 -0.00000 0.00000 -0.00001 -0.00001 -0.88269 D7 -2.98088 -0.00000 0.00000 -0.00001 -0.00001 -2.98089 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 0.00000 0.00001 0.00001 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 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3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.872499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947511 6.664966 2 9 0 -2.011428 10.803173 2.889723 3 9 0 2.350514 9.529326 -0.057324 4 8 0 1.107020 8.410673 4.442308 5 7 0 1.134149 11.170764 5.057471 6 7 0 2.182782 10.901502 5.860773 7 7 0 2.701598 12.555784 4.412614 8 7 0 -0.483078 7.355954 6.490683 9 7 0 3.712705 4.224922 12.039307 10 6 0 3.095476 11.756179 5.439144 11 6 0 1.462066 12.153112 4.199059 12 6 0 -0.086745 10.392965 5.137948 13 6 0 -0.044986 9.172820 4.182739 14 6 0 -1.330255 8.307990 4.366148 15 6 0 -1.303615 7.079412 3.446987 16 6 0 -1.463269 7.860867 5.798776 17 6 0 -2.194706 7.255955 8.035850 18 6 0 -0.876008 7.013144 7.769683 19 6 0 2.938085 4.698223 11.320455 20 6 0 0.107467 6.424422 8.696817 21 6 0 -0.143007 6.371956 10.074295 22 6 0 0.779591 5.803747 10.938390 23 6 0 1.975765 5.285712 10.427643 24 6 0 2.242410 5.340220 9.055306 25 6 0 1.310177 5.907518 8.199267 26 6 0 0.061125 9.664452 2.744143 27 6 0 1.175338 9.353110 1.965869 28 6 0 1.265910 9.842401 0.671859 29 6 0 0.286738 10.640933 0.103437 30 6 0 -0.829751 10.957576 0.870878 31 6 0 -0.920157 10.467496 2.162856 32 1 0 4.075936 11.808977 5.890702 33 1 0 0.774324 12.537270 3.458040 34 1 0 0.973661 7.975157 5.303818 35 1 0 -2.195496 8.928298 4.118799 36 1 0 -2.751221 7.051455 8.938407 37 1 0 -1.057109 6.792486 10.479352 38 1 0 0.584376 5.766262 12.004021 39 1 0 3.171404 4.937478 8.667843 40 1 0 1.505821 5.947225 7.134005 41 1 0 1.965629 8.736279 2.373682 42 1 0 0.400115 11.002536 -0.911408 43 1 0 -1.629007 11.578398 0.483652 44 1 0 -0.935034 11.038169 4.903743 45 1 0 -0.171262 10.052949 6.171626 46 1 0 -0.415703 6.478949 3.655575 47 1 0 -2.191497 6.465255 3.611219 48 1 0 -1.283154 7.386049 2.398816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828340 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660501 4.226026 4.800454 0.000000 5 N 5.455320 3.837826 5.507721 2.827944 0.000000 6 N 5.987693 5.140837 6.077407 3.061623 1.348120 7 N 7.641832 5.253899 5.409534 4.441341 2.188839 8 N 2.555507 5.214027 7.458497 2.799407 4.384324 9 N 9.343823 12.639381 13.278582 9.056737 10.180359 10 C 7.260471 5.786902 5.977040 4.017468 2.082112 11 C 6.584034 3.949919 5.078424 3.767105 1.345142 12 C 4.072494 2.987841 5.803185 2.416293 1.449839 13 C 4.022186 2.863012 4.882997 1.405476 2.479374 14 C 2.842632 2.978215 5.882757 2.440625 3.840142 15 C 3.723269 3.831180 5.624494 2.928153 5.027476 16 C 1.734116 4.173756 7.184888 2.957817 4.272182 17 C 1.716956 6.252916 9.556500 5.014809 5.939507 18 C 2.539531 6.282317 8.831968 4.117877 5.355617 19 C 8.188708 11.525855 12.374920 8.027701 9.185475 20 C 3.984514 7.575324 9.555453 4.800536 6.068500 21 C 4.696658 8.645506 10.901209 6.118677 7.058911 22 C 6.071680 9.877504 11.715522 7.007307 7.969680 23 C 6.755360 10.156787 11.317386 6.807667 8.011299 24 C 6.293536 9.271106 10.029972 5.656548 7.155849 25 C 4.977569 7.949324 9.075852 4.519048 6.132180 26 C 5.240842 2.369252 3.620467 2.355764 2.961729 27 C 6.417441 3.621004 2.346359 2.650586 3.586581 28 C 7.575758 4.072216 1.343909 4.036258 4.584266 29 C 7.801881 3.615422 2.349614 4.946991 5.053837 30 C 6.868984 2.344341 3.607707 4.795093 4.629245 31 C 5.549123 1.353472 4.062838 3.679113 3.618501 32 H 8.065845 6.861015 6.599463 4.739281 3.123412 33 H 6.731886 3.330239 4.887729 4.255382 2.134242 34 H 4.165482 4.768258 5.749175 0.974504 3.209104 35 H 2.834442 2.249369 6.202213 3.358453 4.122656 36 H 2.452820 7.156065 10.634412 6.078519 6.864872 37 H 4.417722 8.637060 11.407179 6.614218 7.305322 38 H 6.771090 10.732153 12.757584 8.027800 8.818473 39 H 7.120635 9.729069 9.893809 5.846358 7.485923 40 H 4.918539 7.346101 8.078376 3.670537 5.633426 41 H 6.582494 4.511688 2.585895 2.263281 3.717633 42 H 8.834339 4.505982 2.589182 5.989970 6.016196 43 H 7.291891 2.556638 4.508652 5.761188 5.359199 44 H 4.094748 2.295675 6.138698 3.359560 2.079118 45 H 3.531343 3.836657 6.740427 2.705849 2.048158 46 H 4.207389 4.672449 5.544581 2.582478 5.136194 47 H 3.481057 4.401195 6.593680 3.918620 5.940824 48 H 4.619237 3.528188 4.881578 3.307362 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480458 6.441953 0.000000 9 N 9.224514 11.339843 7.628577 0.000000 10 C 1.319566 1.359512 5.768341 10.033093 0.000000 11 C 2.201648 1.320678 5.661082 11.375019 2.088874 12 C 2.435537 3.602604 3.348194 10.005464 3.474997 13 C 3.281324 4.363600 2.969769 10.016365 4.256148 14 C 4.615369 5.856769 2.477444 10.048893 5.712129 15 C 5.708738 6.853088 3.164465 10.350822 6.722562 16 C 4.747946 6.427271 1.301709 8.885663 6.007075 17 C 6.097816 8.074020 2.308075 7.753214 7.414912 18 C 5.302778 7.402029 1.381215 6.860041 6.610634 19 C 8.298149 10.464963 6.488034 1.157928 9.188544 20 C 5.691601 7.916914 2.466481 5.385886 6.925913 21 C 6.609073 8.853595 3.731780 4.830894 7.807834 22 C 7.330637 9.584877 4.877067 3.508256 8.428314 23 C 7.241288 9.463686 5.082467 2.596092 8.246564 24 C 6.413770 8.592427 4.250737 3.508549 7.414100 25 C 5.582998 7.776518 2.869319 4.832098 6.709129 26 C 3.968010 4.256253 4.434171 11.372008 4.565702 27 C 4.310770 4.309658 5.216600 11.584934 4.639538 28 C 5.374680 4.839101 6.565065 12.913626 5.453152 29 C 6.067107 5.297849 7.223614 13.977389 6.132091 30 C 5.829027 5.250579 6.683866 13.809284 6.075708 31 C 4.846770 4.747574 5.348160 12.568906 5.340419 32 H 2.099629 2.152039 6.401094 9.770116 1.080738 33 H 3.229956 2.150799 6.133841 12.303143 3.150019 34 H 3.214913 4.976158 1.978420 8.181286 4.337804 35 H 5.108554 6.101352 3.321216 10.943630 6.142850 36 H 6.974172 8.972941 3.350902 7.706309 8.280286 37 H 6.979411 9.173265 4.068967 5.637106 8.202799 38 H 8.164869 10.402389 5.836393 3.487609 9.234844 39 H 6.665327 8.738780 4.893291 3.488196 7.544862 40 H 5.159869 7.246302 2.520734 5.647889 6.256477 41 H 4.110371 4.391754 4.985093 10.808743 4.448978 42 H 7.003609 6.004549 8.298706 14.987671 6.939917 43 H 6.625810 5.928419 7.431460 14.701723 6.849032 44 H 3.264255 3.971077 4.035015 10.905873 4.128826 45 H 2.521546 4.196621 2.733644 9.136781 3.756208 46 H 5.583368 6.871579 2.968419 9.613082 6.584729 47 H 6.623828 7.853608 3.464585 10.531446 7.699823 48 H 6.029616 6.830797 4.169460 11.308863 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339703 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827267 3.914045 2.551046 1.534591 0.000000 16 C 5.435076 2.956862 2.518794 1.506664 2.483359 17 C 7.216307 4.762579 4.810626 3.914175 4.677913 18 C 6.680959 4.355703 4.268602 3.669743 4.344299 19 C 10.414811 8.933256 8.936873 8.922529 9.254921 20 C 7.408284 5.334098 5.287139 4.936555 5.475480 21 C 8.397406 6.367041 6.524177 6.143349 6.765258 22 C 9.284331 7.446918 7.594037 7.342823 7.879605 23 C 9.285490 7.636678 7.628359 7.536953 7.918412 24 C 8.402831 6.804476 6.607791 6.599985 6.859470 25 C 7.418368 5.607343 5.350809 5.237074 5.548820 26 C 3.205128 2.506571 1.523981 2.531170 3.006482 27 C 3.592961 3.568787 2.536969 3.623756 3.675408 28 C 4.221256 4.698803 3.806976 4.768884 4.683791 29 C 4.521305 5.054431 4.348115 5.121327 5.137410 30 C 4.214086 4.367921 3.843129 4.414490 4.679855 31 C 3.558428 3.090518 2.553828 3.112256 3.643508 32 H 3.132476 4.460902 5.181550 6.618767 7.568362 33 H 1.081515 2.856847 3.537793 4.810480 5.840048 34 H 4.349062 2.645329 1.931024 2.509587 3.071834 35 H 4.876846 2.762380 2.165311 1.092980 2.159899 36 H 8.138803 5.719144 5.868583 4.950109 5.679087 37 H 8.632765 6.514265 6.807181 6.304175 7.042531 38 H 10.123222 8.306608 8.554132 8.274256 8.860683 39 H 8.657785 7.268977 6.956970 7.080244 7.202153 40 H 6.865046 5.126901 4.638904 4.612762 4.771674 41 H 3.906446 3.820734 2.739676 3.875074 3.819051 42 H 5.344945 6.099452 5.431050 6.173115 6.106488 43 H 4.867163 5.044432 4.688196 5.085135 5.397047 44 H 2.736013 1.091208 2.188963 2.810531 4.234353 45 H 3.312018 1.091441 2.178587 2.765483 4.189010 46 H 6.001460 4.198233 2.769887 2.164881 1.091995 47 H 6.785706 4.710392 3.502150 2.169639 1.092015 48 H 5.788091 4.239785 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608794 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402282 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487239 3.722135 1.400448 26 C 3.861021 6.236327 5.758793 10.319566 6.777483 27 C 4.886739 7.252580 6.585417 10.596392 7.417765 28 C 6.136789 8.537793 7.935465 11.943673 8.799121 29 C 6.574814 8.974341 8.560616 12.967919 9.573781 30 C 5.854497 8.179359 7.946961 12.750284 9.092480 31 C 4.506596 6.813994 6.585666 11.490524 7.752104 32 H 6.802854 8.040685 7.145092 9.018855 7.253722 33 H 5.688112 7.593666 7.199293 11.311502 8.078143 34 H 2.489312 4.244973 3.229123 7.127214 3.829820 35 H 2.120823 4.259110 4.328720 9.803624 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818111 2.734892 2.724664 4.588568 2.160819 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776289 4.027406 2.685774 4.597581 2.150696 41 H 4.924932 7.180521 6.337264 9.863889 6.984232 42 H 7.639951 10.041084 9.638727 13.993002 10.647195 43 H 6.488302 8.720047 8.631037 13.624663 9.850630 44 H 3.342958 5.069715 4.941449 9.816830 6.063076 45 H 2.571677 3.923369 3.505833 8.053047 4.429503 46 H 2.756883 4.791178 4.174102 8.553903 5.068610 47 H 2.695080 4.494727 4.395852 9.426947 5.581238 48 H 3.437677 5.711742 5.399170 10.229316 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038242 9.086633 9.048501 7.955360 6.740404 27 C 8.739102 9.657159 9.422634 8.215963 7.123590 28 C 10.121010 11.043047 10.790859 9.565844 8.493947 29 C 10.854808 11.875920 11.752464 10.585753 9.433721 30 C 10.305456 11.423954 11.461794 10.391233 9.153560 31 C 8.942499 10.082147 10.175655 9.154051 7.887081 32 H 8.053766 8.509280 8.218732 7.431108 6.914197 33 H 9.089963 10.064591 10.129359 9.234836 8.168230 34 H 5.155061 6.041613 5.872896 4.756709 3.573794 35 H 6.798201 8.069745 8.394604 7.545755 6.169690 36 H 2.924849 4.245390 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326813 9.130205 8.762009 7.500262 6.509143 42 H 11.934108 12.945621 12.796047 11.609963 10.478159 43 H 11.013432 12.183985 12.307528 11.286097 10.016406 44 H 7.009670 8.170439 8.489816 7.732933 6.498079 45 H 5.364825 6.456151 6.741658 6.029199 4.846709 46 H 6.425401 7.411074 7.280373 6.125305 4.893908 47 H 6.780588 7.934254 8.075954 7.110789 5.798532 48 H 7.825683 8.926529 8.915943 7.805375 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533401 5.463430 6.244998 7.015325 7.070310 33 H 3.044895 3.539246 3.907273 3.884224 3.429562 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022200 4.969739 5.021725 4.065982 36 H 7.287382 8.326570 9.605338 10.008508 9.167052 37 H 8.326589 9.166243 10.530210 11.147918 10.474848 38 H 10.060567 10.676105 12.062226 12.863705 12.365127 39 H 8.191967 8.270341 9.572091 10.686427 10.632191 40 H 5.930919 6.198298 7.549124 8.540839 8.353758 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917606 4.969251 4.035043 45 H 3.457249 4.471186 5.688342 6.113788 5.417553 46 H 3.347462 3.694228 4.800333 5.516631 5.289998 47 H 4.007617 4.731011 5.656732 5.990198 5.435511 48 H 2.667856 3.178200 3.938752 4.281073 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376312 0.000000 33 H 2.971991 4.165201 0.000000 34 H 4.434404 4.966561 4.925394 0.000000 35 H 2.796664 7.125224 4.720287 3.515153 0.000000 36 H 7.805781 8.861862 8.518101 5.285660 5.201922 37 H 9.093325 8.518747 9.255026 5.684091 6.805458 38 H 11.009712 9.277827 10.904881 7.065655 8.938842 39 H 9.467672 7.466471 9.520760 5.037284 8.088514 40 H 7.143566 6.520079 7.581325 2.783036 5.628323 41 H 3.371842 5.124871 4.128264 3.185750 4.516332 42 H 3.388286 7.773718 4.646236 6.937074 6.028485 43 H 2.134549 7.863570 3.942387 6.556769 4.534118 44 H 2.799705 5.165080 2.694302 3.631145 2.580010 45 H 4.099137 4.604481 3.798622 2.526095 3.094586 46 H 4.288496 7.319824 6.177252 2.624057 3.062932 47 H 4.442072 8.545885 6.759359 3.893960 2.514804 48 H 3.111713 7.776594 5.647145 3.725493 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709131 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753693 4.298188 4.959725 2.479196 0.000000 41 H 8.257294 8.866632 10.172133 7.449916 5.536327 42 H 11.070718 12.231003 13.937748 11.671632 9.565950 43 H 9.655851 11.097119 13.091940 11.581310 9.260910 44 H 5.955748 7.009147 8.973047 8.261338 6.070383 45 H 4.829102 5.474655 7.277603 6.600951 4.538254 46 H 5.804370 6.861023 8.438284 6.353448 4.009297 47 H 5.388492 6.968871 8.867536 7.527566 5.133083 48 H 6.710695 8.105460 9.918233 8.070891 5.680723 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966562 4.506734 0.000000 45 H 4.552395 7.169208 6.066718 1.778070 0.000000 46 H 3.522717 6.479640 6.126793 4.755430 4.377641 47 H 4.895993 6.910682 6.020159 4.915370 4.848565 48 H 3.518286 5.183623 4.622041 4.442277 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922338360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2932 2773. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2834 2387. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 -0.000002886 -0.000001188 2 9 -0.000001012 -0.000001307 -0.000000280 3 9 0.000001022 0.000002879 0.000000915 4 8 0.000000365 0.000000986 0.000000194 5 7 -0.000002100 0.000000743 0.000000962 6 7 -0.000002219 0.000001622 0.000001208 7 7 -0.000002809 0.000002243 0.000001513 8 7 0.000000659 -0.000001044 -0.000000620 9 7 0.000001354 0.000001214 0.000000222 10 6 -0.000002647 0.000002126 0.000001753 11 6 -0.000002475 0.000001027 0.000001199 12 6 -0.000001283 -0.000000119 0.000000259 13 6 -0.000000001 -0.000000216 -0.000000052 14 6 0.000000487 -0.000001115 -0.000000610 15 6 0.000001870 -0.000000928 -0.000000917 16 6 0.000000306 -0.000001411 -0.000000813 17 6 0.000000212 -0.000002612 -0.000001224 18 6 0.000000380 -0.000001524 -0.000000591 19 6 0.000000915 0.000000882 -0.000000231 20 6 0.000000608 -0.000000916 -0.000000549 21 6 0.000000255 -0.000001428 -0.000000615 22 6 0.000000487 -0.000000924 -0.000000491 23 6 0.000000998 0.000000188 -0.000000113 24 6 0.000001418 0.000000691 0.000000019 25 6 0.000001232 0.000000119 -0.000000246 26 6 0.000000018 0.000000439 0.000000165 27 6 0.000000350 0.000001539 0.000000575 28 6 0.000000641 0.000001839 0.000000561 29 6 0.000000039 0.000001174 0.000000520 30 6 -0.000000543 0.000000121 0.000000167 31 6 -0.000000317 -0.000000329 0.000000045 32 1 -0.000002799 0.000002950 0.000002019 33 1 -0.000002592 0.000000783 0.000001065 34 1 0.000000478 0.000000509 0.000000103 35 1 0.000000153 -0.000001794 -0.000000726 36 1 0.000000017 -0.000003261 -0.000001357 37 1 -0.000000286 -0.000002261 -0.000000863 38 1 0.000000039 -0.000001267 -0.000000589 39 1 0.000001794 0.000001572 0.000000133 40 1 0.000001525 0.000000560 -0.000000211 41 1 0.000000865 0.000002022 0.000000577 42 1 0.000000129 0.000001512 0.000000544 43 1 -0.000000806 -0.000000462 0.000000016 44 1 -0.000001841 -0.000000919 0.000000176 45 1 -0.000001506 -0.000000586 0.000000156 46 1 0.000002259 -0.000000195 -0.000000719 47 1 0.000002301 -0.000001629 -0.000001299 48 1 0.000001932 -0.000000605 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000072 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 3.55D-11 DEPred=-9.87D-12 R=-3.59D+00 Trust test=-3.59D+00 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.15126228D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.487159D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947554 6.664980 2 9 0 -2.011440 10.803159 2.889707 3 9 0 2.350525 9.529333 -0.057316 4 8 0 1.107022 8.410694 4.442318 5 7 0 1.134129 11.170777 5.057479 6 7 0 2.182741 10.901531 5.860814 7 7 0 2.701601 12.555770 4.412621 8 7 0 -0.483078 7.355946 6.490678 9 7 0 3.712707 4.224892 12.039285 10 6 0 3.095450 11.756192 5.439183 11 6 0 1.462072 12.153099 4.199048 12 6 0 -0.086766 10.392977 5.137942 13 6 0 -0.044990 9.172827 4.182739 14 6 0 -1.330252 8.307986 4.366146 15 6 0 -1.303595 7.079402 3.446994 16 6 0 -1.463266 7.860872 5.798777 17 6 0 -2.194693 7.255995 8.035862 18 6 0 -0.876003 7.013155 7.769685 19 6 0 2.938086 4.698198 11.320437 20 6 0 0.107470 6.424421 8.696815 21 6 0 -0.142989 6.371974 10.074296 22 6 0 0.779608 5.803757 10.938386 23 6 0 1.975766 5.285695 10.427631 24 6 0 2.242397 5.340183 9.055291 25 6 0 1.310164 5.907489 8.199256 26 6 0 0.061123 9.664453 2.744141 27 6 0 1.175341 9.353116 1.965872 28 6 0 1.265915 9.842403 0.671861 29 6 0 0.286741 10.640927 0.103433 30 6 0 -0.829755 10.957565 0.870867 31 6 0 -0.920163 10.467488 2.162846 32 1 0 4.075900 11.808997 5.890763 33 1 0 0.774349 12.537241 3.458003 34 1 0 0.973657 7.975167 5.303821 35 1 0 -2.195498 8.928284 4.118789 36 1 0 -2.751204 7.051514 8.938427 37 1 0 -1.057078 6.792525 10.479359 38 1 0 0.584405 5.766287 12.004020 39 1 0 3.171379 4.937420 8.667820 40 1 0 1.505797 5.947182 7.133991 41 1 0 1.965634 8.736293 2.373691 42 1 0 0.400120 11.002527 -0.911413 43 1 0 -1.629013 11.578380 0.483635 44 1 0 -0.935053 11.038178 4.903723 45 1 0 -0.171296 10.052965 6.171620 46 1 0 -0.415677 6.478950 3.655588 47 1 0 -2.191471 6.465235 3.611229 48 1 0 -1.283135 7.386033 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660491 4.226026 4.800453 0.000000 5 N 5.455278 3.837836 5.507729 2.827935 0.000000 6 N 5.987636 5.140847 6.077445 3.061629 1.348120 7 N 7.641793 5.253919 5.409521 4.441309 2.188839 8 N 2.555507 5.214035 7.458495 2.799409 4.384330 9 N 9.343823 12.639392 13.278569 9.056735 10.180373 10 C 7.260418 5.786919 5.977066 4.017455 2.082112 11 C 6.584003 3.949937 5.078399 3.767073 1.345142 12 C 4.072459 2.987839 5.803186 2.416292 1.449838 13 C 4.022171 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978218 5.882756 2.440626 3.840141 15 C 3.723291 3.831186 5.624495 2.928154 5.027476 16 C 1.734116 4.173756 7.184886 2.957815 4.272172 17 C 1.716956 6.252909 9.556495 5.014800 5.939473 18 C 2.539531 6.282320 8.831964 4.117873 5.355606 19 C 8.188708 11.525866 12.374908 8.027699 9.185488 20 C 3.984514 7.575331 9.555448 4.800534 6.068500 21 C 4.696659 8.645510 10.901197 6.118667 7.058895 22 C 6.071682 9.877511 11.715509 7.007298 7.969671 23 C 6.755360 10.156797 11.317377 6.807666 8.011309 24 C 6.293536 9.271120 10.029968 5.656557 7.155877 25 C 4.977568 7.949337 9.075852 4.519058 6.132206 26 C 5.240831 2.369252 3.620467 2.355763 2.961737 27 C 6.417434 3.621003 2.346359 2.650586 3.586589 28 C 7.575753 4.072216 1.343909 4.036258 4.584276 29 C 7.801876 3.615422 2.349614 4.946991 5.053848 30 C 6.868976 2.344340 3.607707 4.795093 4.629257 31 C 5.549112 1.353472 4.062838 3.679113 3.618512 32 H 8.065786 6.861032 6.599503 4.739271 3.123412 33 H 6.731867 3.330258 4.887669 4.255342 2.134242 34 H 4.165470 4.768259 5.749172 0.974504 3.209105 35 H 2.834440 2.249373 6.202212 3.358453 4.122660 36 H 2.452820 7.156054 10.634407 6.078509 6.864830 37 H 4.417724 8.637060 11.407164 6.614202 7.305290 38 H 6.771091 10.732157 12.757567 8.027787 8.818454 39 H 7.120635 9.729086 9.893810 5.846373 7.485966 40 H 4.918537 7.346116 8.078383 3.670561 5.633470 41 H 6.582488 4.511687 2.585894 2.263282 3.717637 42 H 8.834335 4.505982 2.589182 5.989970 6.016207 43 H 7.291884 2.556638 4.508652 5.761188 5.359211 44 H 4.094721 2.295671 6.138692 3.359559 2.079119 45 H 3.531293 3.836649 6.740431 2.705853 2.048157 46 H 4.207413 4.672453 5.544579 2.582477 5.136188 47 H 3.481091 4.401204 6.593682 3.918619 5.940823 48 H 4.619255 3.528194 4.881581 3.307365 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480457 6.441947 0.000000 9 N 9.224522 11.339836 7.628575 0.000000 10 C 1.319566 1.359512 5.768333 10.033086 0.000000 11 C 2.201648 1.320678 5.661083 11.375023 2.088874 12 C 2.435536 3.602604 3.348211 10.005489 3.474996 13 C 3.281332 4.363589 2.969775 10.016370 4.256147 14 C 4.615369 5.856763 2.477442 10.048888 5.712125 15 C 5.708742 6.853076 3.164449 10.350796 6.722558 16 C 4.747929 6.427256 1.301709 8.885662 6.007056 17 C 6.097762 8.073982 2.308075 7.753215 7.414859 18 C 5.302752 7.402008 1.381215 6.860040 6.610603 19 C 8.298155 10.464955 6.488032 1.157928 9.188536 20 C 5.691587 7.916898 2.466481 5.385886 6.925891 21 C 6.609035 8.853564 3.731780 4.830893 7.807788 22 C 7.330609 9.584850 4.877066 3.508256 8.428276 23 C 7.241289 9.463677 5.082465 2.596092 8.246553 24 C 6.413800 8.592436 4.250736 3.508548 7.414115 25 C 5.583024 7.776525 2.869318 4.832097 6.709141 26 C 3.968031 4.256250 4.434174 11.372009 4.565716 27 C 4.310802 4.309645 5.216599 11.584928 4.639556 28 C 5.374714 4.839095 6.565065 12.913619 5.453177 29 C 6.067138 5.297856 7.223615 13.977386 6.132120 30 C 5.829052 5.250596 6.683870 13.809287 6.075735 31 C 4.846790 4.747587 5.348165 12.568911 5.340439 32 H 2.099629 2.152039 6.401081 9.770101 1.080738 33 H 3.229956 2.150800 6.133845 12.303149 3.150019 34 H 3.214923 4.976138 1.978419 8.181285 4.337796 35 H 5.108555 6.101358 3.321217 10.943630 6.142852 36 H 6.974105 8.972894 3.350902 7.706312 8.280221 37 H 6.979349 9.173220 4.068967 5.637105 8.202734 38 H 8.164826 10.402353 5.836392 3.487609 9.234792 39 H 6.665382 8.738803 4.893289 3.488195 7.544900 40 H 5.159923 7.246327 2.520733 5.647888 6.256514 41 H 4.110403 4.391730 4.985091 10.808733 4.448990 42 H 7.003641 6.004558 8.298707 14.987666 6.939948 43 H 6.625832 5.928443 7.431466 14.701728 6.849060 44 H 3.264251 3.971085 4.035039 10.905906 4.128827 45 H 2.521538 4.196623 2.733664 9.136816 3.756204 46 H 5.583370 6.871555 2.968401 9.613049 6.584717 47 H 6.623827 7.853598 3.464564 10.531409 7.699816 48 H 6.029629 6.830791 4.169448 11.308837 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339689 1.550137 0.000000 14 C 4.754986 2.547374 1.559963 0.000000 15 C 5.827256 3.914046 2.551046 1.534591 0.000000 16 C 5.435067 2.956859 2.518792 1.506664 2.483360 17 C 7.216281 4.762558 4.810616 3.914175 4.677922 18 C 6.680949 4.355705 4.268601 3.669742 4.344293 19 C 10.414814 8.933280 8.936878 8.922524 9.254896 20 C 7.408280 5.334111 5.287141 4.936553 5.475466 21 C 8.397391 6.367042 6.524173 6.143347 6.765249 22 C 9.284319 7.446926 7.594035 7.342820 7.879591 23 C 9.285493 7.636700 7.628364 7.536949 7.918389 24 C 8.402847 6.804510 6.607803 6.599981 6.859441 25 C 7.418382 5.607376 5.350821 5.237071 5.548794 26 C 3.205116 2.506571 1.523981 2.531171 3.006484 27 C 3.592936 3.568788 2.536968 3.623756 3.675408 28 C 4.221237 4.698803 3.806976 4.768885 4.683794 29 C 4.521298 5.054430 4.348114 5.121328 5.137414 30 C 4.214091 4.367919 3.843129 4.414492 4.679861 31 C 3.558433 3.090517 2.553829 3.112258 3.643513 32 H 3.132476 4.460901 5.181551 6.618762 7.568358 33 H 1.081515 2.856847 3.537773 4.810474 5.840032 34 H 4.349044 2.645339 1.931025 2.509582 3.071821 35 H 4.876853 2.762381 2.165312 1.092980 2.159899 36 H 8.138770 5.719116 5.868571 4.950109 5.679101 37 H 8.632739 6.514253 6.807171 6.304174 7.042530 38 H 10.123204 8.306610 8.554127 8.274253 8.860672 39 H 8.657811 7.269020 6.956987 7.080240 7.202118 40 H 6.865072 5.126945 4.638924 4.612758 4.771641 41 H 3.906414 3.820736 2.739676 3.875072 3.819047 42 H 5.344939 6.099451 5.431050 6.173116 6.106494 43 H 4.867176 5.044430 4.688196 5.085138 5.397055 44 H 2.736023 1.091208 2.188964 2.810537 4.234359 45 H 3.312022 1.091441 2.178588 2.765478 4.189006 46 H 6.001438 4.198233 2.769886 2.164881 1.091995 47 H 6.785699 4.710392 3.502151 2.169638 1.092015 48 H 5.788083 4.239787 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737127 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024268 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939366 3.765107 2.454998 2.421154 25 C 4.155709 3.758881 2.487238 3.722135 1.400448 26 C 3.861019 6.236320 5.758792 10.319567 6.777483 27 C 4.886737 7.252574 6.585414 10.596387 7.417762 28 C 6.136788 8.537788 7.935463 11.943667 8.799118 29 C 6.574814 8.974336 8.560615 12.967916 9.573780 30 C 5.854497 8.179354 7.946962 12.750287 9.092483 31 C 4.506595 6.813988 6.585667 11.490529 7.752107 32 H 6.802831 8.040622 7.145054 9.018838 7.253690 33 H 5.688107 7.593653 7.199291 11.311508 8.078146 34 H 2.489306 4.244962 3.229117 7.127214 3.829817 35 H 2.120823 4.259110 4.328721 9.803624 5.703623 36 H 3.488731 1.079879 2.209933 6.601522 2.936603 37 H 4.818111 2.734894 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879616 4.636445 2.673580 3.405811 40 H 3.776287 4.027405 2.685773 4.597580 2.150696 41 H 4.924930 7.180514 6.337259 9.863880 6.984226 42 H 7.639951 10.041080 9.638726 13.992998 10.647194 43 H 6.488303 8.720043 8.631039 13.624668 9.850634 44 H 3.342963 5.069704 4.941461 9.816862 6.063098 45 H 2.571667 3.923338 3.505834 8.053081 4.429521 46 H 2.756885 4.791190 4.174095 8.553872 5.068592 47 H 2.695080 4.494741 4.395843 9.426912 5.581217 48 H 3.437677 5.711750 5.399165 10.229292 6.520982 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086630 9.048503 7.955368 6.740413 27 C 8.739093 9.657151 9.422630 8.215966 7.123595 28 C 10.121002 11.043038 10.790854 9.565845 8.493950 29 C 10.854803 11.875914 11.752463 10.585756 9.433726 30 C 10.305455 11.423954 11.461797 10.391241 9.153568 31 C 8.942498 10.082148 10.175660 9.154061 7.887090 32 H 8.053706 8.509227 8.218710 7.431119 6.914205 33 H 9.089959 10.064589 10.129365 9.234849 8.168242 34 H 5.155052 6.041606 5.872896 4.756718 3.573804 35 H 6.798204 8.069748 8.394605 7.545755 6.169690 36 H 2.924852 4.245394 5.261187 5.279996 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326801 9.130193 8.762002 7.500262 6.509146 42 H 11.934102 12.945615 12.796044 11.609966 10.478162 43 H 11.013433 12.183987 12.307533 11.286106 10.016415 44 H 7.009683 8.170458 8.489847 7.732972 6.498116 45 H 5.364828 6.456164 6.741689 6.029244 4.846752 46 H 6.425389 7.411055 7.280345 6.125270 4.893876 47 H 6.780577 7.934236 8.075922 7.110748 5.798493 48 H 7.825674 8.926516 8.915921 7.805349 6.523522 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533420 5.463457 6.245034 7.015362 7.070343 33 H 3.044864 3.539194 3.907220 3.884187 3.429548 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742980 4.022199 4.969739 5.021726 4.065984 36 H 7.287373 8.326562 9.605333 10.008502 9.167045 37 H 8.326580 9.166230 10.530198 11.147909 10.474843 38 H 10.060560 10.676093 12.062214 12.863696 12.365124 39 H 8.191979 8.270348 9.572096 10.686434 10.632201 40 H 5.930934 6.198310 7.549134 8.540848 8.353769 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990509 4.917600 4.969243 4.035035 45 H 3.457249 4.471189 5.688344 6.113787 5.417550 46 H 3.347462 3.694226 4.800333 5.516633 5.290002 47 H 4.007620 4.731012 5.656736 5.990206 5.435520 48 H 2.667860 3.178202 3.938757 4.281080 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376335 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966554 4.925371 0.000000 35 H 2.796666 7.125225 4.720296 3.515149 0.000000 36 H 7.805772 8.861785 8.518084 5.285649 5.201921 37 H 9.093320 8.518665 9.255016 5.684076 6.805462 38 H 11.009710 9.277758 10.904875 7.065645 8.938845 39 H 9.467685 7.466511 9.520779 5.037299 8.088513 40 H 7.143580 6.520117 7.581344 2.783060 5.628321 41 H 3.371842 5.124893 4.128207 3.185748 4.516330 42 H 3.388286 7.773761 4.646202 6.937073 6.028486 43 H 2.134549 7.863603 3.942389 6.556770 4.534122 44 H 2.799699 5.165080 2.694318 3.631155 2.580019 45 H 4.099133 4.604476 3.798629 2.526111 3.094578 46 H 4.288498 7.319813 6.177223 2.624040 3.062932 47 H 4.442079 8.545876 6.759350 3.893944 2.514805 48 H 3.111720 7.776602 5.647128 3.725482 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753692 4.298188 4.959724 2.479197 0.000000 41 H 8.257287 8.866615 10.172117 7.449921 5.536339 42 H 11.070713 12.230994 13.937739 11.671637 9.565959 43 H 9.655844 11.097117 13.091941 11.581322 9.260921 44 H 5.955731 7.009149 8.973060 8.261384 6.070427 45 H 4.829064 5.474641 7.277609 6.601008 4.538310 46 H 5.804386 6.861018 8.438268 6.353406 4.009255 47 H 5.388512 6.968872 8.867523 7.527516 5.133033 48 H 6.710706 8.105458 9.918222 8.070859 5.680693 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966553 4.506726 0.000000 45 H 4.552401 7.169207 6.066712 1.778070 0.000000 46 H 3.522711 6.479642 6.126798 4.755434 4.377639 47 H 4.895990 6.910691 6.020170 4.915378 4.848559 48 H 3.518286 5.183631 4.622050 4.442281 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928885743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000022 0.000013 -0.000010 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2259 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3177 2672. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000057 -0.000002957 -0.000001288 2 9 -0.000000938 -0.000001366 -0.000000302 3 9 0.000001101 0.000002901 0.000000835 4 8 0.000000567 0.000000652 0.000000305 5 7 -0.000001776 0.000000771 0.000000743 6 7 -0.000001969 0.000001185 0.000001085 7 7 -0.000003006 0.000002105 0.000001920 8 7 0.000000458 -0.000000748 -0.000000533 9 7 0.000001181 0.000001257 0.000000064 10 6 -0.000002599 0.000002362 0.000001653 11 6 -0.000002672 0.000001229 0.000001169 12 6 -0.000001621 -0.000000445 0.000000404 13 6 -0.000000246 0.000000277 0.000000063 14 6 0.000000608 -0.000001090 -0.000000573 15 6 0.000001784 -0.000000733 -0.000000781 16 6 0.000000572 -0.000001732 -0.000000660 17 6 0.000000043 -0.000002639 -0.000001049 18 6 0.000000531 -0.000001517 -0.000000873 19 6 0.000001348 0.000000721 0.000000219 20 6 0.000000658 -0.000000913 -0.000000565 21 6 0.000000131 -0.000001453 -0.000000602 22 6 0.000000253 -0.000000829 -0.000000469 23 6 0.000000973 0.000000177 -0.000000275 24 6 0.000001307 0.000000761 -0.000000144 25 6 0.000001269 0.000000199 -0.000000326 26 6 -0.000000063 0.000000375 0.000000128 27 6 0.000000670 0.000001402 0.000000369 28 6 0.000000363 0.000001830 0.000000781 29 6 0.000000133 0.000001214 0.000000305 30 6 -0.000000330 0.000000086 0.000000204 31 6 -0.000000644 -0.000000201 0.000000070 32 1 -0.000002811 0.000002946 0.000001973 33 1 -0.000002533 0.000000826 0.000000992 34 1 0.000000506 0.000000641 0.000000069 35 1 0.000000084 -0.000001694 -0.000000795 36 1 0.000000052 -0.000003319 -0.000001362 37 1 -0.000000263 -0.000002275 -0.000000846 38 1 0.000000040 -0.000001302 -0.000000484 39 1 0.000001878 0.000001555 0.000000106 40 1 0.000001544 0.000000565 -0.000000175 41 1 0.000000843 0.000002050 0.000000596 42 1 0.000000102 0.000001483 0.000000631 43 1 -0.000000833 -0.000000467 0.000000048 44 1 -0.000001886 -0.000000907 0.000000119 45 1 -0.000001419 -0.000000507 0.000000178 46 1 0.000002286 -0.000000202 -0.000000721 47 1 0.000002299 -0.000001623 -0.000001338 48 1 0.000001970 -0.000000651 -0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000057 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= -3.18D-12 DEPred=-3.49D-11 R= 9.13D-02 Trust test= 9.13D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.81001241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Quartic linear search produced a step of -0.52252. Iteration 1 RMS(Cart)= 0.00001347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 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2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 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-0.00000 0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 -0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.214759D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963053 7.947530 6.664974 2 9 0 -2.011434 10.803164 2.889712 3 9 0 2.350524 9.529328 -0.057317 4 8 0 1.107020 8.410683 4.442315 5 7 0 1.134139 11.170772 5.057472 6 7 0 2.182762 10.901520 5.860792 7 7 0 2.701597 12.555782 4.412615 8 7 0 -0.483078 7.355953 6.490682 9 7 0 3.712706 4.224901 12.039293 10 6 0 3.095462 11.756191 5.439162 11 6 0 1.462067 12.153108 4.199051 12 6 0 -0.086755 10.392973 5.137944 13 6 0 -0.044988 9.172824 4.182740 14 6 0 -1.330254 8.307990 4.366149 15 6 0 -1.303609 7.079409 3.446992 16 6 0 -1.463268 7.860871 5.798779 17 6 0 -2.194700 7.255973 8.035857 18 6 0 -0.876005 7.013150 7.769685 19 6 0 2.938086 4.698206 11.320444 20 6 0 0.107469 6.424422 8.696817 21 6 0 -0.142997 6.371964 10.074297 22 6 0 0.779601 5.803749 10.938388 23 6 0 1.975766 5.285701 10.427636 24 6 0 2.242403 5.340200 9.055297 25 6 0 1.310170 5.907504 8.199261 26 6 0 0.061125 9.664451 2.744143 27 6 0 1.175342 9.353112 1.965873 28 6 0 1.265916 9.842400 0.671862 29 6 0 0.286743 10.640926 0.103435 30 6 0 -0.829751 10.957567 0.870871 31 6 0 -0.920159 10.467490 2.162850 32 1 0 4.075916 11.808995 5.890731 33 1 0 0.774335 12.537256 3.458018 34 1 0 0.973658 7.975165 5.303823 35 1 0 -2.195497 8.928295 4.118797 36 1 0 -2.751212 7.051480 8.938417 37 1 0 -1.057092 6.792505 10.479357 38 1 0 0.584392 5.766272 12.004020 39 1 0 3.171391 4.937447 8.667829 40 1 0 1.505809 5.947204 7.133998 41 1 0 1.965634 8.736287 2.373691 42 1 0 0.400122 11.002527 -0.911411 43 1 0 -1.629008 11.578384 0.483640 44 1 0 -0.935044 11.038174 4.903731 45 1 0 -0.171279 10.052961 6.171623 46 1 0 -0.415695 6.478950 3.655582 47 1 0 -2.191489 6.465248 3.611226 48 1 0 -1.283148 7.386043 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828336 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660496 4.226026 4.800453 0.000000 5 N 5.455303 3.837832 5.507722 2.827940 0.000000 6 N 5.987668 5.140843 6.077422 3.061628 1.348120 7 N 7.641816 5.253909 5.409525 4.441328 2.188839 8 N 2.555507 5.214031 7.458495 2.799406 4.384327 9 N 9.343823 12.639389 13.278571 9.056734 10.180371 10 C 7.260448 5.786911 5.977050 4.017465 2.082112 11 C 6.584022 3.949928 5.078409 3.767092 1.345142 12 C 4.072480 2.987841 5.803184 2.416293 1.449838 13 C 4.022180 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723278 3.831178 5.624497 2.928155 5.027476 16 C 1.734116 4.173757 7.184888 2.957815 4.272178 17 C 1.716956 6.252916 9.556498 5.014803 5.939494 18 C 2.539531 6.282320 8.831965 4.117874 5.355614 19 C 8.188708 11.525862 12.374910 8.027698 9.185486 20 C 3.984514 7.575329 9.555448 4.800534 6.068503 21 C 4.696659 8.645510 10.901201 6.118671 7.058906 22 C 6.071681 9.877510 11.715513 7.007301 7.969680 23 C 6.755360 10.156794 11.317378 6.807665 8.011308 24 C 6.293536 9.271114 10.029966 5.656551 7.155867 25 C 4.977568 7.949331 9.075849 4.519051 6.132196 26 C 5.240839 2.369252 3.620467 2.355763 2.961732 27 C 6.417439 3.621003 2.346359 2.650586 3.586582 28 C 7.575758 4.072216 1.343909 4.036258 4.584268 29 C 7.801881 3.615422 2.349614 4.946991 5.053841 30 C 6.868983 2.344340 3.607707 4.795093 4.629250 31 C 5.549120 1.353472 4.062838 3.679113 3.618506 32 H 8.065820 6.861024 6.599480 4.739280 3.123412 33 H 6.731880 3.330248 4.887697 4.255364 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209104 35 H 2.834442 2.249370 6.202215 3.358453 4.122656 36 H 2.452820 7.156063 10.634410 6.078514 6.864857 37 H 4.417724 8.637063 11.407170 6.614208 7.305309 38 H 6.771091 10.732158 12.757573 8.027792 8.818468 39 H 7.120634 9.729078 9.893805 5.846364 7.485948 40 H 4.918538 7.346108 8.078376 3.670547 5.633450 41 H 6.582492 4.511687 2.585895 2.263281 3.717632 42 H 8.834340 4.505982 2.589182 5.989970 6.016199 43 H 7.291891 2.556638 4.508652 5.761188 5.359204 44 H 4.094738 2.295674 6.138694 3.359560 2.079119 45 H 3.531322 3.836654 6.740428 2.705851 2.048157 46 H 4.207398 4.672447 5.544582 2.582480 5.136193 47 H 3.481070 4.401194 6.593684 3.918621 5.940824 48 H 4.619245 3.528185 4.881583 3.307366 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480459 6.441951 0.000000 9 N 9.224524 11.339847 7.628576 0.000000 10 C 1.319566 1.359512 5.768339 10.033098 0.000000 11 C 2.201648 1.320678 5.661083 11.375027 2.088874 12 C 2.435536 3.602604 3.348202 10.005480 3.474997 13 C 3.281329 4.363596 2.969771 10.016368 4.256149 14 C 4.615370 5.856767 2.477443 10.048891 5.712128 15 C 5.708743 6.853084 3.164458 10.350810 6.722563 16 C 4.747939 6.427265 1.301709 8.885663 6.007068 17 C 6.097794 8.074006 2.308075 7.753214 7.414890 18 C 5.302768 7.402021 1.381215 6.860040 6.610622 19 C 8.298158 10.464966 6.488033 1.157928 9.188547 20 C 5.691598 7.916910 2.466481 5.385886 6.925906 21 C 6.609058 8.853584 3.731780 4.830893 7.807816 22 C 7.330628 9.584869 4.877066 3.508256 8.428301 23 C 7.241294 9.463687 5.082466 2.596092 8.246565 24 C 6.413790 8.592437 4.250736 3.508548 7.414114 25 C 5.583015 7.776526 2.869318 4.832098 6.709140 26 C 3.968020 4.256252 4.434172 11.372008 4.565709 27 C 4.310784 4.309651 5.216599 11.584928 4.639546 28 C 5.374694 4.839096 6.565064 12.913619 5.453162 29 C 6.067121 5.297851 7.223614 13.977386 6.132104 30 C 5.829038 5.250587 6.683867 13.809285 6.075721 31 C 4.846780 4.747581 5.348162 12.568909 5.340429 32 H 2.099629 2.152039 6.401090 9.770118 1.080738 33 H 3.229956 2.150799 6.133843 12.303152 3.150019 34 H 3.214919 4.976150 1.978418 8.181284 4.337802 35 H 5.108553 6.101354 3.321216 10.943630 6.142850 36 H 6.974144 8.972923 3.350902 7.706310 8.280259 37 H 6.979384 9.173246 4.068967 5.637105 8.202770 38 H 8.164853 10.402376 5.836393 3.487609 9.234824 39 H 6.665360 8.738797 4.893290 3.488196 7.544888 40 H 5.159900 7.246318 2.520734 5.647888 6.256500 41 H 4.110384 4.391742 4.985091 10.808734 4.448982 42 H 7.003623 6.004551 8.298706 14.987667 6.939931 43 H 6.625820 5.928431 7.431463 14.701725 6.849046 44 H 3.264253 3.971080 4.035027 10.905893 4.128826 45 H 2.521542 4.196622 2.733655 9.136803 3.756206 46 H 5.583373 6.871571 2.968411 9.613066 6.584728 47 H 6.623830 7.853605 3.464577 10.531428 7.699823 48 H 6.029624 6.830795 4.169455 11.308850 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956861 2.518793 1.506664 2.483359 17 C 7.216298 4.762572 4.810622 3.914175 4.677916 18 C 6.680957 4.355706 4.268601 3.669743 4.344297 19 C 10.414818 8.933271 8.936876 8.922527 9.254909 20 C 7.408285 5.334107 5.287140 4.936554 5.475474 21 C 8.397402 6.367044 6.524175 6.143348 6.765254 22 C 9.284330 7.446925 7.594036 7.342822 7.879599 23 C 9.285496 7.636692 7.628361 7.536951 7.918401 24 C 8.402843 6.804495 6.607797 6.599983 6.859456 25 C 7.418378 5.607361 5.350814 5.237073 5.548808 26 C 3.205122 2.506571 1.523981 2.531171 3.006483 27 C 3.592948 3.568786 2.536968 3.623757 3.675410 28 C 4.221245 4.698802 3.806976 4.768885 4.683794 29 C 4.521300 5.054430 4.348115 5.121328 5.137411 30 C 4.214088 4.367920 3.843129 4.414491 4.679856 31 C 3.558430 3.090518 2.553829 3.112257 3.643507 32 H 3.132476 4.460902 5.181552 6.618766 7.568364 33 H 1.081515 2.856847 3.537784 4.810476 5.840039 34 H 4.349055 2.645333 1.931024 2.509585 3.071831 35 H 4.876847 2.762378 2.165311 1.092980 2.159899 36 H 8.138791 5.719134 5.868579 4.950109 5.679092 37 H 8.632756 6.514262 6.807177 6.304175 7.042531 38 H 10.123218 8.306612 8.554130 8.274254 8.860678 39 H 8.657802 7.269001 6.956978 7.080242 7.202137 40 H 6.865062 5.126924 4.638913 4.612760 4.771659 41 H 3.906429 3.820734 2.739676 3.875075 3.819053 42 H 5.344940 6.099451 5.431050 6.173116 6.106490 43 H 4.867169 5.044432 4.688196 5.085136 5.397047 44 H 2.736017 1.091208 2.188963 2.810532 4.234354 45 H 3.312020 1.091441 2.178588 2.765481 4.189009 46 H 6.001451 4.198234 2.769887 2.164881 1.091995 47 H 6.785703 4.710392 3.502151 2.169638 1.092015 48 H 5.788087 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758792 10.319565 6.777482 27 C 4.886739 7.252577 6.585415 10.596387 7.417762 28 C 6.136789 8.537792 7.935463 11.943667 8.799118 29 C 6.574814 8.974340 8.560616 12.967915 9.573780 30 C 5.854498 8.179359 7.946962 12.750285 9.092481 31 C 4.506596 6.813993 6.585667 11.490527 7.752106 32 H 6.802845 8.040659 7.145077 9.018855 7.253710 33 H 5.688110 7.593663 7.199294 11.311510 8.078147 34 H 2.489308 4.244966 3.229118 7.127213 3.829817 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734894 2.724664 4.588568 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879616 4.636445 2.673580 3.405811 40 H 3.776288 4.027405 2.685773 4.597580 2.150696 41 H 4.924931 7.180517 6.337261 9.863881 6.984227 42 H 7.639952 10.041084 9.638727 13.992998 10.647194 43 H 6.488303 8.720047 8.631039 13.624666 9.850632 44 H 3.342961 5.069713 4.941457 9.816849 6.063089 45 H 2.571674 3.923358 3.505837 8.053068 4.429515 46 H 2.756883 4.791183 4.174099 8.553888 5.068601 47 H 2.695080 4.494732 4.395848 9.426930 5.581229 48 H 3.437677 5.711745 5.399168 10.229304 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086632 9.048501 7.955363 6.740407 27 C 8.739096 9.657153 9.422630 8.215962 7.123590 28 C 10.121005 11.043041 10.790854 9.565842 8.493946 29 C 10.854805 11.875916 11.752462 10.585752 9.433721 30 C 10.305456 11.423955 11.461795 10.391236 9.153563 31 C 8.942500 10.082149 10.175657 9.154055 7.887085 32 H 8.053741 8.509260 8.218728 7.431121 6.914207 33 H 9.089965 10.064594 10.129366 9.234845 8.168238 34 H 5.155055 6.041608 5.872895 4.756712 3.573797 35 H 6.798203 8.069746 8.394604 7.545755 6.169690 36 H 2.924851 4.245392 5.261186 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326805 9.130196 8.762002 7.500258 6.509141 42 H 11.934105 12.945617 12.796044 11.609962 10.478158 43 H 11.013434 12.183987 12.307531 11.286101 10.016410 44 H 7.009679 8.170452 8.489835 7.732955 6.498099 45 H 5.364830 6.456161 6.741678 6.029225 4.846733 46 H 6.425395 7.411065 7.280360 6.125289 4.893892 47 H 6.780583 7.934246 8.075939 7.110770 5.798514 48 H 7.825679 8.926523 8.915932 7.805362 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533411 5.463443 6.245014 7.015342 7.070326 33 H 3.044879 3.539219 3.907245 3.884204 3.429554 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022202 4.969741 5.021728 4.065984 36 H 7.287379 8.326567 9.605337 10.008507 9.167051 37 H 8.326585 9.166236 10.530203 11.147914 10.474847 38 H 10.060564 10.676097 12.062219 12.863700 12.365127 39 H 8.191971 8.270341 9.572090 10.686427 10.632194 40 H 5.930924 6.198301 7.549126 8.540841 8.353762 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917602 4.969246 4.035040 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347461 3.694228 4.800333 5.516631 5.289997 47 H 4.007618 4.731014 5.656736 5.990201 5.435513 48 H 2.667857 3.178203 3.938756 4.281076 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966560 4.925383 0.000000 35 H 2.796665 7.125223 4.720289 3.515151 0.000000 36 H 7.805779 8.861829 8.518098 5.285653 5.201922 37 H 9.093324 8.518710 9.255024 5.684081 6.805460 38 H 11.009712 9.277799 10.904882 7.065648 8.938844 39 H 9.467677 7.466499 9.520772 5.037291 8.088514 40 H 7.143571 6.520104 7.581336 2.783046 5.628321 41 H 3.371842 5.124881 4.128235 3.185749 4.516334 42 H 3.388286 7.773737 4.646217 6.937074 6.028488 43 H 2.134549 7.863586 3.942387 6.556769 4.534121 44 H 2.799702 5.165080 2.694309 3.631149 2.580011 45 H 4.099136 4.604478 3.798625 2.526103 3.094580 46 H 4.288494 7.319825 6.177238 2.624054 3.062932 47 H 4.442072 8.545884 6.759353 3.893956 2.514804 48 H 3.111713 7.776601 5.647134 3.725491 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866622 10.172122 7.449914 5.536329 42 H 11.070718 12.230999 13.937743 11.671631 9.565951 43 H 9.655851 11.097120 13.091942 11.581314 9.260914 44 H 5.955745 7.009152 8.973057 8.261363 6.070406 45 H 4.829089 5.474652 7.277610 6.600983 4.538285 46 H 5.804376 6.861021 8.438276 6.353427 4.009277 47 H 5.388500 6.968872 8.867530 7.527543 5.133060 48 H 6.710699 8.105459 9.918228 8.070875 5.680708 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966557 4.506730 0.000000 45 H 4.552396 7.169207 6.066716 1.778070 0.000000 46 H 3.522718 6.479639 6.126791 4.755431 4.377642 47 H 4.895996 6.910686 6.020161 4.915372 4.848563 48 H 3.518291 5.183626 4.622040 4.442276 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358969 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924074369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000014 -0.000007 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2099 289. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000127 -0.000002873 -0.000001224 2 9 -0.000000993 -0.000001333 -0.000000288 3 9 0.000001079 0.000002880 0.000000867 4 8 0.000000457 0.000000872 0.000000251 5 7 -0.000002020 0.000000761 0.000000971 6 7 -0.000002139 0.000001481 0.000001149 7 7 -0.000002774 0.000002169 0.000001697 8 7 0.000000533 -0.000000991 -0.000000608 9 7 0.000001260 0.000001260 0.000000121 10 6 -0.000002630 0.000002256 0.000001689 11 6 -0.000002554 0.000001053 0.000001156 12 6 -0.000001455 -0.000000280 0.000000297 13 6 -0.000000099 0.000000049 -0.000000058 14 6 0.000000544 -0.000001122 -0.000000559 15 6 0.000001899 -0.000000849 -0.000000856 16 6 0.000000405 -0.000001514 -0.000000782 17 6 0.000000187 -0.000002639 -0.000001159 18 6 0.000000442 -0.000001522 -0.000000622 19 6 0.000001335 0.000000657 0.000000191 20 6 0.000000636 -0.000000925 -0.000000562 21 6 0.000000209 -0.000001416 -0.000000693 22 6 0.000000258 -0.000000812 -0.000000430 23 6 0.000000861 0.000000259 -0.000000253 24 6 0.000001395 0.000000720 -0.000000226 25 6 0.000001154 0.000000179 -0.000000269 26 6 -0.000000054 0.000000401 0.000000145 27 6 0.000000442 0.000001489 0.000000508 28 6 0.000000512 0.000001840 0.000000684 29 6 0.000000083 0.000001193 0.000000419 30 6 -0.000000472 0.000000110 0.000000187 31 6 -0.000000387 -0.000000303 0.000000088 32 1 -0.000002817 0.000002951 0.000001992 33 1 -0.000002589 0.000000810 0.000001018 34 1 0.000000490 0.000000534 0.000000070 35 1 0.000000104 -0.000001779 -0.000000768 36 1 0.000000034 -0.000003273 -0.000001369 37 1 -0.000000260 -0.000002264 -0.000000852 38 1 0.000000061 -0.000001276 -0.000000522 39 1 0.000001852 0.000001540 0.000000132 40 1 0.000001534 0.000000547 -0.000000184 41 1 0.000000860 0.000002030 0.000000572 42 1 0.000000118 0.000001504 0.000000577 43 1 -0.000000817 -0.000000463 0.000000023 44 1 -0.000001829 -0.000000895 0.000000169 45 1 -0.000001467 -0.000000567 0.000000145 46 1 0.000002254 -0.000000192 -0.000000728 47 1 0.000002291 -0.000001632 -0.000001311 48 1 0.000001939 -0.000000623 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003273 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000048 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -6.32D-11 DEPred=-1.21D-11 R= 5.20D+00 Trust test= 5.20D+00 RLast= 7.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-5.30833222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914007D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 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-3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.883683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947561 6.664983 2 9 0 -2.011444 10.803154 2.889702 3 9 0 2.350530 9.529338 -0.057312 4 8 0 1.107022 8.410697 4.442320 5 7 0 1.134125 11.170779 5.057479 6 7 0 2.182734 10.901537 5.860820 7 7 0 2.701599 12.555771 4.412622 8 7 0 -0.483078 7.355944 6.490677 9 7 0 3.712707 4.224884 12.039281 10 6 0 3.095444 11.756196 5.439189 11 6 0 1.462071 12.153098 4.199045 12 6 0 -0.086770 10.392979 5.137940 13 6 0 -0.044991 9.172828 4.182739 14 6 0 -1.330251 8.307985 4.366146 15 6 0 -1.303591 7.079400 3.446995 16 6 0 -1.463266 7.860872 5.798777 17 6 0 -2.194690 7.256002 8.035865 18 6 0 -0.876002 7.013157 7.769686 19 6 0 2.938086 4.698192 11.320434 20 6 0 0.107471 6.424421 8.696815 21 6 0 -0.142983 6.371983 10.074297 22 6 0 0.779614 5.803763 10.938386 23 6 0 1.975766 5.285691 10.427628 24 6 0 2.242392 5.340170 9.055287 25 6 0 1.310159 5.907478 8.199253 26 6 0 0.061123 9.664453 2.744141 27 6 0 1.175343 9.353119 1.965874 28 6 0 1.265918 9.842406 0.671863 29 6 0 0.286743 10.640927 0.103433 30 6 0 -0.829756 10.957562 0.870865 31 6 0 -0.920164 10.467485 2.162844 32 1 0 4.075891 11.809005 5.890774 33 1 0 0.774351 12.537235 3.457995 34 1 0 0.973657 7.975170 5.303822 35 1 0 -2.195498 8.928281 4.118787 36 1 0 -2.751200 7.051524 8.938431 37 1 0 -1.057068 6.792543 10.479361 38 1 0 0.584415 5.766301 12.004021 39 1 0 3.171369 4.937398 8.667815 40 1 0 1.505788 5.947164 7.133987 41 1 0 1.965637 8.736298 2.373695 42 1 0 0.400123 11.002528 -0.911413 43 1 0 -1.629014 11.578375 0.483631 44 1 0 -0.935057 11.038179 4.903720 45 1 0 -0.171301 10.052968 6.171619 46 1 0 -0.415672 6.478950 3.655590 47 1 0 -2.191466 6.465231 3.611229 48 1 0 -1.283131 7.386029 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828322 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660489 4.226026 4.800454 0.000000 5 N 5.455271 3.837839 5.507727 2.827933 0.000000 6 N 5.987626 5.140851 6.077448 3.061630 1.348120 7 N 7.641786 5.253924 5.409515 4.441305 2.188839 8 N 2.555507 5.214036 7.458495 2.799410 4.384332 9 N 9.343823 12.639395 13.278566 9.056735 10.180378 10 C 7.260409 5.786923 5.977066 4.017454 2.082112 11 C 6.583997 3.949941 5.078391 3.767068 1.345142 12 C 4.072453 2.987840 5.803185 2.416292 1.449838 13 C 4.022169 2.863013 4.882996 1.405475 2.479374 14 C 2.842634 2.978217 5.882757 2.440626 3.840141 15 C 3.723296 3.831184 5.624497 2.928154 5.027475 16 C 1.734116 4.173756 7.184887 2.957815 4.272171 17 C 1.716956 6.252908 9.556495 5.014798 5.939467 18 C 2.539531 6.282320 8.831963 4.117872 5.355604 19 C 8.188709 11.525868 12.374906 8.027699 9.185492 20 C 3.984514 7.575332 9.555447 4.800534 6.068500 21 C 4.696659 8.645509 10.901193 6.118663 7.058889 22 C 6.071682 9.877510 11.715505 7.007295 7.969667 23 C 6.755360 10.156799 11.317375 6.807665 8.011313 24 C 6.293535 9.271124 10.029969 5.656560 7.155887 25 C 4.977567 7.949341 9.075853 4.519062 6.132215 26 C 5.240830 2.369252 3.620467 2.355763 2.961737 27 C 6.417433 3.621003 2.346359 2.650586 3.586587 28 C 7.575753 4.072216 1.343909 4.036258 4.584275 29 C 7.801876 3.615422 2.349614 4.946991 5.053848 30 C 6.868975 2.344340 3.607707 4.795093 4.629258 31 C 5.549110 1.353472 4.062838 3.679113 3.618513 32 H 8.065776 6.861036 6.599506 4.739272 3.123412 33 H 6.731864 3.330263 4.887655 4.255335 2.134242 34 H 4.165469 4.768259 5.749172 0.974504 3.209105 35 H 2.834440 2.249372 6.202213 3.358453 4.122661 36 H 2.452820 7.156052 10.634407 6.078507 6.864823 37 H 4.417725 8.637057 11.407158 6.614195 7.305278 38 H 6.771091 10.732156 12.757561 8.027782 8.818447 39 H 7.120634 9.729092 9.893813 5.846379 7.485982 40 H 4.918536 7.346122 8.078388 3.670570 5.633487 41 H 6.582488 4.511687 2.585894 2.263281 3.717635 42 H 8.834335 4.505982 2.589182 5.989970 6.016206 43 H 7.291882 2.556638 4.508652 5.761188 5.359212 44 H 4.094715 2.295672 6.138690 3.359559 2.079120 45 H 3.531284 3.836650 6.740430 2.705853 2.048156 46 H 4.207417 4.672452 5.544582 2.582477 5.136187 47 H 3.481098 4.401202 6.593685 3.918619 5.940823 48 H 4.619259 3.528192 4.881584 3.307365 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480458 6.441947 0.000000 9 N 9.224527 11.339838 7.628575 0.000000 10 C 1.319566 1.359512 5.768333 10.033090 0.000000 11 C 2.201648 1.320678 5.661084 11.375026 2.088874 12 C 2.435535 3.602604 3.348214 10.005494 3.474996 13 C 3.281333 4.363588 2.969776 10.016371 4.256148 14 C 4.615369 5.856762 2.477442 10.048887 5.712125 15 C 5.708743 6.853074 3.164446 10.350791 6.722558 16 C 4.747927 6.427254 1.301709 8.885662 6.007054 17 C 6.097753 8.073976 2.308075 7.753216 7.414850 18 C 5.302748 7.402005 1.381215 6.860040 6.610599 19 C 8.298159 10.464958 6.488032 1.157928 9.188538 20 C 5.691586 7.916897 2.466480 5.385886 6.925889 21 C 6.609025 8.853555 3.731779 4.830894 7.807778 22 C 7.330601 9.584843 4.877065 3.508256 8.428267 23 C 7.241292 9.463678 5.082465 2.596092 8.246554 24 C 6.413812 8.592444 4.250736 3.508548 7.414125 25 C 5.583035 7.776533 2.869318 4.832098 6.709150 26 C 3.968035 4.256250 4.434175 11.372010 4.565718 27 C 4.310805 4.309642 5.216600 11.584927 4.639557 28 C 5.374717 4.839092 6.565065 12.913617 5.453179 29 C 6.067142 5.297855 7.223616 13.977385 6.132123 30 C 5.829055 5.250598 6.683871 13.809288 6.075738 31 C 4.846793 4.747589 5.348165 12.568913 5.340442 32 H 2.099629 2.152039 6.401081 9.770104 1.080738 33 H 3.229956 2.150799 6.133846 12.303153 3.150019 34 H 3.214924 4.976135 1.978420 8.181286 4.337795 35 H 5.108555 6.101359 3.321218 10.943630 6.142853 36 H 6.974094 8.972886 3.350902 7.706313 8.280210 37 H 6.979332 9.173205 4.068966 5.637106 8.202716 38 H 8.164814 10.402341 5.836391 3.487610 9.234779 39 H 6.665401 8.738819 4.893289 3.488195 7.544919 40 H 5.159944 7.246342 2.520734 5.647888 6.256533 41 H 4.110406 4.391724 4.985091 10.808731 4.448990 42 H 7.003644 6.004557 8.298708 14.987666 6.939951 43 H 6.625835 5.928447 7.431466 14.701729 6.849064 44 H 3.264251 3.971087 4.035043 10.905912 4.128828 45 H 2.521536 4.196623 2.733668 9.136823 3.756203 46 H 5.583370 6.871552 2.968397 9.613043 6.584716 47 H 6.623828 7.853597 3.464560 10.531403 7.699816 48 H 6.029631 6.830790 4.169445 11.308832 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339687 1.550137 0.000000 14 C 4.754985 2.547374 1.559964 0.000000 15 C 5.827253 3.914046 2.551046 1.534591 0.000000 16 C 5.435066 2.956858 2.518792 1.506664 2.483360 17 C 7.216276 4.762554 4.810615 3.914175 4.677924 18 C 6.680947 4.355705 4.268600 3.669742 4.344293 19 C 10.414818 8.933285 8.936879 8.922524 9.254892 20 C 7.408280 5.334113 5.287141 4.936552 5.475464 21 C 8.397385 6.367039 6.524170 6.143346 6.765248 22 C 9.284315 7.446925 7.594033 7.342819 7.879589 23 C 9.285495 7.636704 7.628364 7.536948 7.918385 24 C 8.402855 6.804518 6.607807 6.599980 6.859435 25 C 7.418390 5.607384 5.350825 5.237071 5.548788 26 C 3.205114 2.506571 1.523981 2.531171 3.006485 27 C 3.592930 3.568787 2.536968 3.623756 3.675409 28 C 4.221231 4.698802 3.806976 4.768886 4.683796 29 C 4.521294 5.054429 4.348114 5.121329 5.137416 30 C 4.214091 4.367919 3.843129 4.414492 4.679862 31 C 3.558433 3.090517 2.553829 3.112259 3.643513 32 H 3.132476 4.460901 5.181552 6.618762 7.568359 33 H 1.081515 2.856848 3.537769 4.810473 5.840029 34 H 4.349042 2.645340 1.931025 2.509581 3.071819 35 H 4.876853 2.762381 2.165312 1.092980 2.159899 36 H 8.138764 5.719111 5.868569 4.950109 5.679104 37 H 8.632727 6.514245 6.807166 6.304173 7.042530 38 H 10.123196 8.306606 8.554124 8.274252 8.860671 39 H 8.657825 7.269033 6.956993 7.080240 7.202111 40 H 6.865086 5.126959 4.638932 4.612758 4.771633 41 H 3.906406 3.820735 2.739676 3.875073 3.819049 42 H 5.344935 6.099450 5.431050 6.173118 6.106496 43 H 4.867177 5.044430 4.688196 5.085138 5.397055 44 H 2.736025 1.091208 2.188964 2.810538 4.234359 45 H 3.312023 1.091441 2.178588 2.765478 4.189005 46 H 6.001434 4.198233 2.769886 2.164881 1.091995 47 H 6.785697 4.710392 3.502151 2.169638 1.092015 48 H 5.788081 4.239787 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454999 2.421154 25 C 4.155709 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758791 10.319568 6.777483 27 C 4.886738 7.252573 6.585413 10.596386 7.417761 28 C 6.136789 8.537788 7.935462 11.943666 8.799118 29 C 6.574814 8.974336 8.560615 12.967916 9.573780 30 C 5.854498 8.179353 7.946962 12.750288 9.092483 31 C 4.506595 6.813987 6.585667 11.490531 7.752108 32 H 6.802829 8.040612 7.145048 9.018840 7.253686 33 H 5.688107 7.593650 7.199291 11.311511 8.078147 34 H 2.489305 4.244960 3.229116 7.127214 3.829817 35 H 2.120823 4.259110 4.328722 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601522 2.936603 37 H 4.818111 2.734895 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185299 5.879616 4.636445 2.673580 3.405811 40 H 3.776287 4.027403 2.685773 4.597581 2.150696 41 H 4.924930 7.180513 6.337259 9.863879 6.984225 42 H 7.639952 10.041080 9.638726 13.992998 10.647194 43 H 6.488303 8.720042 8.631039 13.624670 9.850635 44 H 3.342964 5.069701 4.941462 9.816868 6.063101 45 H 2.571667 3.923333 3.505834 8.053087 4.429524 46 H 2.756885 4.791192 4.174094 8.553866 5.068589 47 H 2.695080 4.494745 4.395842 9.426907 5.581214 48 H 3.437677 5.711752 5.399164 10.229287 6.520980 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038234 9.086628 9.048503 7.955371 6.740416 27 C 8.739089 9.657147 9.422629 8.215968 7.123597 28 C 10.120998 11.043035 10.790853 9.565847 8.493952 29 C 10.854800 11.875912 11.752462 10.585758 9.433728 30 C 10.305453 11.423952 11.461798 10.391243 9.153571 31 C 8.942496 10.082147 10.175661 9.154064 7.887093 32 H 8.053693 8.509216 8.218710 7.431130 6.914215 33 H 9.089955 10.064587 10.129367 9.234856 8.168249 34 H 5.155048 6.041603 5.872896 4.756721 3.573808 35 H 6.798204 8.069747 8.394605 7.545756 6.169691 36 H 2.924853 4.245394 5.261187 5.279995 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326796 9.130189 8.762000 7.500263 6.509148 42 H 11.934099 12.945613 12.796044 11.609967 10.478164 43 H 11.013432 12.183986 12.307534 11.286109 10.016418 44 H 7.009682 8.170459 8.489852 7.732981 6.498125 45 H 5.364826 6.456164 6.741695 6.029255 4.846763 46 H 6.425387 7.411052 7.280340 6.125263 4.893869 47 H 6.780577 7.934234 8.075917 7.110739 5.798485 48 H 7.825673 8.926514 8.915917 7.805343 6.523517 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533423 5.463460 6.245037 7.015367 7.070347 33 H 3.044858 3.539183 3.907208 3.884178 3.429544 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742980 4.022200 4.969740 5.021728 4.065985 36 H 7.287372 8.326561 9.605332 10.008501 9.167044 37 H 8.326575 9.166224 10.530192 11.147905 10.474839 38 H 10.060557 10.676088 12.062209 12.863693 12.365122 39 H 8.191984 8.270352 9.572100 10.686438 10.632206 40 H 5.930940 6.198316 7.549139 8.540853 8.353775 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990508 4.917599 4.969241 4.035035 45 H 3.457249 4.471188 5.688343 6.113786 5.417550 46 H 3.347462 3.694227 4.800334 5.516635 5.290002 47 H 4.007620 4.731014 5.656738 5.990208 5.435521 48 H 2.667860 3.178204 3.938759 4.281083 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376340 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434404 4.966554 4.925367 0.000000 35 H 2.796666 7.125225 4.720297 3.515149 0.000000 36 H 7.805771 8.861772 8.518081 5.285647 5.201921 37 H 9.093316 8.518644 9.255008 5.684070 6.805461 38 H 11.009707 9.277741 10.904870 7.065640 8.938845 39 H 9.467690 7.466532 9.520790 5.037305 8.088514 40 H 7.143585 6.520137 7.581356 2.783069 5.628322 41 H 3.371842 5.124895 4.128195 3.185748 4.516331 42 H 3.388286 7.773765 4.646192 6.937073 6.028487 43 H 2.134549 7.863608 3.942388 6.556770 4.534122 44 H 2.799698 5.165080 2.694321 3.631156 2.580019 45 H 4.099133 4.604474 3.798630 2.526113 3.094578 46 H 4.288498 7.319813 6.177217 2.624039 3.062932 47 H 4.442079 8.545877 6.759348 3.893943 2.514805 48 H 3.111720 7.776604 5.647124 3.725481 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753690 4.298188 4.959725 2.479197 0.000000 41 H 8.257286 8.866609 10.172111 7.449925 5.536345 42 H 11.070713 12.230990 13.937735 11.671641 9.565963 43 H 9.655844 11.097114 13.091938 11.581326 9.260926 44 H 5.955727 7.009143 8.973058 8.261397 6.070440 45 H 4.829057 5.474633 7.277605 6.601022 4.538326 46 H 5.804390 6.861019 8.438266 6.353396 4.009246 47 H 5.388517 6.968876 8.867523 7.527505 5.133021 48 H 6.710709 8.105458 9.918221 8.070852 5.680686 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966552 4.506725 0.000000 45 H 4.552401 7.169207 6.066712 1.778069 0.000000 46 H 3.522713 6.479644 6.126798 4.755434 4.377639 47 H 4.895992 6.910693 6.020171 4.915378 4.848558 48 H 3.518288 5.183633 4.622050 4.442281 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929498238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000014 0.000010 -0.000008 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 3.89D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000002 -0.000002962 -0.000001272 2 9 -0.000000920 -0.000001362 -0.000000275 3 9 0.000001084 0.000002891 0.000000849 4 8 0.000000561 0.000000679 0.000000263 5 7 -0.000001716 0.000000831 0.000000712 6 7 -0.000001999 0.000001171 0.000001080 7 7 -0.000003012 0.000002084 0.000001820 8 7 0.000000480 -0.000000780 -0.000000477 9 7 0.000001194 0.000001255 0.000000090 10 6 -0.000002636 0.000002371 0.000001694 11 6 -0.000002676 0.000001263 0.000001237 12 6 -0.000001611 -0.000000436 0.000000357 13 6 -0.000000251 0.000000244 0.000000048 14 6 0.000000577 -0.000001111 -0.000000615 15 6 0.000001821 -0.000000752 -0.000000797 16 6 0.000000630 -0.000001700 -0.000000660 17 6 0.000000058 -0.000002641 -0.000001058 18 6 0.000000547 -0.000001492 -0.000000935 19 6 0.000001222 0.000000785 0.000000084 20 6 0.000000672 -0.000000927 -0.000000567 21 6 0.000000163 -0.000001453 -0.000000623 22 6 0.000000398 -0.000000912 -0.000000493 23 6 0.000000972 0.000000184 -0.000000271 24 6 0.000001335 0.000000739 0.000000024 25 6 0.000001205 0.000000210 -0.000000289 26 6 -0.000000075 0.000000375 0.000000170 27 6 0.000000683 0.000001419 0.000000338 28 6 0.000000365 0.000001852 0.000000768 29 6 0.000000132 0.000001189 0.000000354 30 6 -0.000000322 0.000000076 0.000000164 31 6 -0.000000665 -0.000000188 0.000000079 32 1 -0.000002795 0.000002941 0.000001978 33 1 -0.000002529 0.000000807 0.000001030 34 1 0.000000488 0.000000618 0.000000094 35 1 0.000000090 -0.000001687 -0.000000792 36 1 0.000000037 -0.000003313 -0.000001366 37 1 -0.000000278 -0.000002275 -0.000000851 38 1 0.000000046 -0.000001303 -0.000000515 39 1 0.000001845 0.000001574 0.000000125 40 1 0.000001539 0.000000577 -0.000000186 41 1 0.000000850 0.000002041 0.000000598 42 1 0.000000101 0.000001485 0.000000629 43 1 -0.000000823 -0.000000468 0.000000048 44 1 -0.000001883 -0.000000886 0.000000102 45 1 -0.000001427 -0.000000539 0.000000200 46 1 0.000002280 -0.000000208 -0.000000717 47 1 0.000002278 -0.000001629 -0.000001330 48 1 0.000001962 -0.000000634 -0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000057 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 6.00D-11 DEPred=-1.88D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 8.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-5.44555801D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -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 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.527164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947538 6.664976 2 9 0 -2.011436 10.803162 2.889711 3 9 0 2.350523 9.529330 -0.057319 4 8 0 1.107023 8.410687 4.442315 5 7 0 1.134138 11.170775 5.057471 6 7 0 2.182760 10.901525 5.860792 7 7 0 2.701594 12.555786 4.412614 8 7 0 -0.483076 7.355952 6.490682 9 7 0 3.712700 4.224889 12.039294 10 6 0 3.095459 11.756197 5.439162 11 6 0 1.462065 12.153110 4.199048 12 6 0 -0.086756 10.392974 5.137943 13 6 0 -0.044987 9.172825 4.182740 14 6 0 -1.330252 8.307989 4.366149 15 6 0 -1.303603 7.079407 3.446994 16 6 0 -1.463266 7.860872 5.798779 17 6 0 -2.194697 7.255980 8.035859 18 6 0 -0.876004 7.013152 7.769686 19 6 0 2.938081 4.698197 11.320445 20 6 0 0.107470 6.424421 8.696818 21 6 0 -0.142996 6.371965 10.074298 22 6 0 0.779600 5.803748 10.938389 23 6 0 1.975764 5.285695 10.427637 24 6 0 2.242401 5.340193 9.055298 25 6 0 1.310169 5.907499 8.199262 26 6 0 0.061125 9.664452 2.744142 27 6 0 1.175341 9.353114 1.965871 28 6 0 1.265914 9.842401 0.671860 29 6 0 0.286740 10.640926 0.103433 30 6 0 -0.829754 10.957565 0.870870 31 6 0 -0.920161 10.467489 2.162849 32 1 0 4.075913 11.809003 5.890732 33 1 0 0.774334 12.537255 3.458014 34 1 0 0.973661 7.975167 5.303822 35 1 0 -2.195496 8.928291 4.118795 36 1 0 -2.751209 7.051490 8.938421 37 1 0 -1.057089 6.792509 10.479358 38 1 0 0.584392 5.766272 12.004022 39 1 0 3.171387 4.937436 8.667830 40 1 0 1.505807 5.947198 7.133998 41 1 0 1.965634 8.736290 2.373689 42 1 0 0.400118 11.002526 -0.911413 43 1 0 -1.629012 11.578381 0.483639 44 1 0 -0.935045 11.038175 4.903731 45 1 0 -0.171278 10.052962 6.171622 46 1 0 -0.415687 6.478951 3.655586 47 1 0 -2.191481 6.465245 3.611227 48 1 0 -1.283141 7.386040 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455298 3.837832 5.507722 2.827939 0.000000 6 N 5.987663 5.140843 6.077425 3.061628 1.348120 7 N 7.641811 5.253910 5.409527 4.441327 2.188839 8 N 2.555507 5.214032 7.458497 2.799409 4.384330 9 N 9.343823 12.639393 13.278579 9.056740 10.180381 10 C 7.260443 5.786912 5.977053 4.017465 2.082112 11 C 6.584017 3.949928 5.078409 3.767090 1.345142 12 C 4.072475 2.987841 5.803185 2.416293 1.449838 13 C 4.022178 2.863012 4.882997 1.405476 2.479373 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723281 3.831180 5.624496 2.928154 5.027475 16 C 1.734116 4.173756 7.184888 2.957816 4.272178 17 C 1.716956 6.252913 9.556499 5.014804 5.939491 18 C 2.539531 6.282319 8.831966 4.117875 5.355615 19 C 8.188708 11.525866 12.374917 8.027703 9.185495 20 C 3.984514 7.575329 9.555451 4.800536 6.068506 21 C 4.696659 8.645510 10.901203 6.118673 7.058909 22 C 6.071681 9.877511 11.715517 7.007304 7.969684 23 C 6.755360 10.156797 11.317383 6.807669 8.011316 24 C 6.293536 9.271117 10.029972 5.656556 7.155876 25 C 4.977568 7.949333 9.075854 4.519056 6.132203 26 C 5.240836 2.369252 3.620467 2.355764 2.961732 27 C 6.417438 3.621003 2.346359 2.650587 3.586583 28 C 7.575756 4.072216 1.343909 4.036258 4.584269 29 C 7.801879 3.615422 2.349614 4.946992 5.053841 30 C 6.868980 2.344340 3.607707 4.795093 4.629250 31 C 5.549117 1.353472 4.062838 3.679113 3.618506 32 H 8.065814 6.861025 6.599484 4.739280 3.123412 33 H 6.731875 3.330249 4.887694 4.255361 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209104 35 H 2.834441 2.249370 6.202214 3.358453 4.122657 36 H 2.452820 7.156060 10.634410 6.078514 6.864852 37 H 4.417723 8.637062 11.407171 6.614209 7.305309 38 H 6.771090 10.732159 12.757577 8.027794 8.818472 39 H 7.120635 9.729082 9.893812 5.846370 7.485960 40 H 4.918538 7.346111 8.078381 3.670553 5.633459 41 H 6.582491 4.511688 2.585895 2.263282 3.717632 42 H 8.834337 4.505982 2.589182 5.989970 6.016200 43 H 7.291887 2.556638 4.508652 5.761188 5.359205 44 H 4.094731 2.295675 6.138695 3.359559 2.079119 45 H 3.531317 3.836655 6.740428 2.705850 2.048157 46 H 4.207402 4.672449 5.544582 2.582478 5.136191 47 H 3.481077 4.401196 6.593682 3.918620 5.940823 48 H 4.619248 3.528188 4.881581 3.307364 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480462 6.441954 0.000000 9 N 9.224537 11.339860 7.628576 0.000000 10 C 1.319566 1.359512 5.768342 10.033112 0.000000 11 C 2.201648 1.320678 5.661085 11.375038 2.088874 12 C 2.435536 3.602604 3.348205 10.005487 3.474997 13 C 3.281329 4.363596 2.969773 10.016373 4.256150 14 C 4.615370 5.856766 2.477443 10.048891 5.712128 15 C 5.708742 6.853083 3.164456 10.350806 6.722562 16 C 4.747939 6.427265 1.301709 8.885663 6.007067 17 C 6.097790 8.074002 2.308075 7.753214 7.414886 18 C 5.302769 7.402022 1.381215 6.860040 6.610623 19 C 8.298169 10.464977 6.488034 1.157928 9.188559 20 C 5.691602 7.916913 2.466481 5.385886 6.925910 21 C 6.609061 8.853586 3.731780 4.830894 7.807818 22 C 7.330633 9.584874 4.877067 3.508256 8.428306 23 C 7.241303 9.463696 5.082466 2.596092 8.246575 24 C 6.413801 8.592448 4.250737 3.508549 7.414126 25 C 5.583024 7.776534 2.869319 4.832098 6.709149 26 C 3.968021 4.256253 4.434173 11.372013 4.565711 27 C 4.310786 4.309652 5.216600 11.584935 4.639548 28 C 5.374696 4.839098 6.565066 12.913626 5.453166 29 C 6.067123 5.297853 7.223615 13.977392 6.132107 30 C 5.829040 5.250588 6.683869 13.809291 6.075722 31 C 4.846781 4.747582 5.348163 12.568914 5.340430 32 H 2.099629 2.152039 6.401093 9.770134 1.080738 33 H 3.229956 2.150799 6.133846 12.303162 3.150020 34 H 3.214919 4.976150 1.978420 8.181289 4.337803 35 H 5.108554 6.101355 3.321217 10.943631 6.142851 36 H 6.974139 8.972918 3.350902 7.706309 8.280254 37 H 6.979383 9.173246 4.068967 5.637106 8.202770 38 H 8.164857 10.402381 5.836393 3.487609 9.234828 39 H 6.665374 8.738811 4.893290 3.488196 7.544903 40 H 5.159910 7.246328 2.520734 5.647889 6.256511 41 H 4.110386 4.391742 4.985093 10.808741 4.448985 42 H 7.003625 6.004554 8.298707 14.987673 6.939934 43 H 6.625821 5.928432 7.431463 14.701731 6.849047 44 H 3.264253 3.971081 4.035029 10.905900 4.128826 45 H 2.521541 4.196621 2.733658 9.136810 3.756205 46 H 5.583371 6.871569 2.968408 9.613061 6.584727 47 H 6.623829 7.853604 3.464573 10.531422 7.699822 48 H 6.029623 6.830794 4.169453 11.308847 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827260 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518793 1.506664 2.483359 17 C 7.216295 4.762569 4.810621 3.914175 4.677918 18 C 6.680957 4.355707 4.268602 3.669743 4.344295 19 C 10.414828 8.933278 8.936880 8.922528 9.254905 20 C 7.408288 5.334109 5.287142 4.936554 5.475471 21 C 8.397405 6.367045 6.524176 6.143348 6.765252 22 C 9.284334 7.446928 7.594038 7.342822 7.879596 23 C 9.285504 7.636697 7.628365 7.536951 7.918398 24 C 8.402852 6.804501 6.607801 6.599983 6.859452 25 C 7.418385 5.607366 5.350818 5.237073 5.548804 26 C 3.205122 2.506571 1.523982 2.531171 3.006483 27 C 3.592947 3.568787 2.536969 3.623757 3.675409 28 C 4.221244 4.698802 3.806976 4.768885 4.683793 29 C 4.521300 5.054431 4.348115 5.121328 5.137412 30 C 4.214088 4.367920 3.843129 4.414491 4.679857 31 C 3.558430 3.090518 2.553829 3.112257 3.643508 32 H 3.132476 4.460902 5.181553 6.618767 7.568363 33 H 1.081515 2.856848 3.537782 4.810476 5.840038 34 H 4.349054 2.645333 1.931024 2.509585 3.071828 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138787 5.719130 5.868577 4.950109 5.679094 37 H 8.632756 6.514262 6.807177 6.304175 7.042530 38 H 10.123222 8.306615 8.554132 8.274255 8.860676 39 H 8.657814 7.269009 6.956983 7.080243 7.202132 40 H 6.865070 5.126930 4.638918 4.612760 4.771654 41 H 3.906428 3.820734 2.739676 3.875074 3.819051 42 H 5.344940 6.099451 5.431050 6.173116 6.106491 43 H 4.867169 5.044432 4.688196 5.085136 5.397048 44 H 2.736018 1.091208 2.188963 2.810533 4.234354 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001449 4.198233 2.769886 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319571 6.777484 27 C 4.886739 7.252577 6.585416 10.596393 7.417764 28 C 6.136789 8.537791 7.935464 11.943673 8.799120 29 C 6.574814 8.974339 8.560616 12.967921 9.573782 30 C 5.854497 8.179357 7.946962 12.750290 9.092483 31 C 4.506596 6.813991 6.585668 11.490532 7.752107 32 H 6.802845 8.040655 7.145078 9.018869 7.253715 33 H 5.688110 7.593660 7.199295 11.311519 8.078150 34 H 2.489308 4.244967 3.229120 7.127217 3.829819 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818111 2.734893 2.724664 4.588568 2.160819 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776288 4.027405 2.685774 4.597581 2.150696 41 H 4.924932 7.180518 6.337262 9.863888 6.984230 42 H 7.639952 10.041083 9.638727 13.993004 10.647196 43 H 6.488302 8.720045 8.631039 13.624670 9.850633 44 H 3.342960 5.069709 4.941457 9.816855 6.063091 45 H 2.571674 3.923355 3.505837 8.053074 4.429517 46 H 2.756883 4.791184 4.174097 8.553883 5.068598 47 H 2.695080 4.494735 4.395847 9.426924 5.581225 48 H 3.437678 5.711747 5.399167 10.229301 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086634 9.048505 7.955367 6.740411 27 C 8.739098 9.657157 9.422634 8.215967 7.123594 28 C 10.121007 11.043044 10.790859 9.565847 8.493950 29 C 10.854807 11.875919 11.752466 10.585757 9.433725 30 C 10.305457 11.423957 11.461799 10.391240 9.153566 31 C 8.942501 10.082151 10.175661 9.154060 7.887088 32 H 8.053744 8.509266 8.218739 7.431134 6.914217 33 H 9.089967 10.064599 10.129373 9.234853 8.168245 34 H 5.155057 6.041611 5.872899 4.756717 3.573802 35 H 6.798203 8.069747 8.394605 7.545756 6.169691 36 H 2.924850 4.245391 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326807 9.130200 8.762007 7.500264 6.509146 42 H 11.934106 12.945620 12.796048 11.609967 10.478162 43 H 11.013435 12.183989 12.307534 11.286105 10.016413 44 H 7.009680 8.170455 8.489839 7.732960 6.498103 45 H 5.364831 6.456164 6.741683 6.029231 4.846738 46 H 6.425393 7.411061 7.280355 6.125283 4.893887 47 H 6.780581 7.934242 8.075934 7.110763 5.798509 48 H 7.825677 8.926520 8.915929 7.805359 6.523531 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533413 5.463446 6.245018 7.015345 7.070328 33 H 3.044877 3.539216 3.907242 3.884202 3.429553 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969740 5.021727 4.065983 36 H 7.287378 8.326567 9.605336 10.008505 9.167049 37 H 8.326585 9.166237 10.530204 11.147914 10.474847 38 H 10.060566 10.676100 12.062222 12.863703 12.365129 39 H 8.191977 8.270348 9.572097 10.686434 10.632200 40 H 5.930929 6.198306 7.549131 8.540846 8.353766 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969247 4.035040 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347461 3.694228 4.800333 5.516632 5.289998 47 H 4.007618 4.731012 5.656735 5.990201 5.435513 48 H 2.667857 3.178201 3.938755 4.281076 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966561 4.925382 0.000000 35 H 2.796665 7.125225 4.720290 3.515151 0.000000 36 H 7.805777 8.861824 8.518094 5.285654 5.201922 37 H 9.093324 8.518709 9.255025 5.684082 6.805461 38 H 11.009714 9.277803 10.904887 7.065651 8.938845 39 H 9.467683 7.466517 9.520782 5.037297 8.088515 40 H 7.143575 6.520116 7.581343 2.783053 5.628322 41 H 3.371842 5.124884 4.128232 3.185749 4.516333 42 H 3.388286 7.773741 4.646215 6.937074 6.028486 43 H 2.134549 7.863588 3.942387 6.556769 4.534120 44 H 2.799703 5.165080 2.694312 3.631149 2.580013 45 H 4.099136 4.604477 3.798626 2.526102 3.094583 46 H 4.288495 7.319823 6.177235 2.624050 3.062932 47 H 4.442073 8.545884 6.759352 3.893953 2.514804 48 H 3.111714 7.776601 5.647133 3.725488 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866623 10.172126 7.449922 5.536336 42 H 11.070716 12.230999 13.937746 11.671638 9.565956 43 H 9.655848 11.097120 13.091944 11.581320 9.260917 44 H 5.955739 7.009150 8.973059 8.261370 6.070411 45 H 4.829084 5.474651 7.277612 6.600990 4.538290 46 H 5.804378 6.861019 8.438273 6.353421 4.009271 47 H 5.388503 6.968871 8.867527 7.527535 5.133053 48 H 6.710701 8.105458 9.918226 8.070871 5.680705 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966559 4.506731 0.000000 45 H 4.552396 7.169208 6.066716 1.778070 0.000000 46 H 3.522716 6.479641 6.126793 4.755431 4.377640 47 H 4.895994 6.910686 6.020162 4.915373 4.848563 48 H 3.518288 5.183626 4.622042 4.442278 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922226138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000006 -0.000008 0.000006 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 3.42D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 64. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3335 932. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000162 -0.000002926 -0.000001215 2 9 -0.000001022 -0.000001306 -0.000000268 3 9 0.000001031 0.000002887 0.000000917 4 8 0.000000349 0.000000937 0.000000219 5 7 -0.000002169 0.000000648 0.000001013 6 7 -0.000002181 0.000001614 0.000001176 7 7 -0.000002726 0.000002172 0.000001597 8 7 0.000000630 -0.000001025 -0.000000646 9 7 0.000001382 0.000001217 0.000000216 10 6 -0.000002637 0.000002222 0.000001659 11 6 -0.000002442 0.000001120 0.000001222 12 6 -0.000001326 -0.000000176 0.000000250 13 6 -0.000000012 -0.000000113 -0.000000076 14 6 0.000000494 -0.000001141 -0.000000592 15 6 0.000001899 -0.000000938 -0.000000921 16 6 0.000000300 -0.000001388 -0.000000867 17 6 0.000000221 -0.000002624 -0.000001185 18 6 0.000000377 -0.000001512 -0.000000545 19 6 0.000000858 0.000000909 -0.000000246 20 6 0.000000598 -0.000000926 -0.000000560 21 6 0.000000258 -0.000001418 -0.000000628 22 6 0.000000544 -0.000000937 -0.000000509 23 6 0.000001024 0.000000171 -0.000000070 24 6 0.000001398 0.000000675 0.000000064 25 6 0.000001186 0.000000117 -0.000000245 26 6 0.000000010 0.000000414 0.000000168 27 6 0.000000336 0.000001531 0.000000578 28 6 0.000000631 0.000001828 0.000000575 29 6 0.000000040 0.000001187 0.000000518 30 6 -0.000000539 0.000000109 0.000000163 31 6 -0.000000295 -0.000000356 0.000000061 32 1 -0.000002826 0.000002946 0.000002011 33 1 -0.000002625 0.000000793 0.000001047 34 1 0.000000516 0.000000512 0.000000088 35 1 0.000000142 -0.000001782 -0.000000727 36 1 0.000000030 -0.000003266 -0.000001368 37 1 -0.000000284 -0.000002236 -0.000000867 38 1 0.000000046 -0.000001243 -0.000000599 39 1 0.000001783 0.000001568 0.000000128 40 1 0.000001511 0.000000557 -0.000000229 41 1 0.000000870 0.000002023 0.000000580 42 1 0.000000134 0.000001518 0.000000547 43 1 -0.000000806 -0.000000456 0.000000017 44 1 -0.000001817 -0.000000897 0.000000163 45 1 -0.000001501 -0.000000582 0.000000160 46 1 0.000002234 -0.000000190 -0.000000723 47 1 0.000002283 -0.000001634 -0.000001300 48 1 0.000001933 -0.000000603 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000079 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 1.82D-11 DEPred=-1.53D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.24433437D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. 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 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 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D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.342153D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947571 6.664987 2 9 0 -2.011448 10.803146 2.889696 3 9 0 2.350538 9.529346 -0.057306 4 8 0 1.107023 8.410702 4.442323 5 7 0 1.134118 11.170782 5.057481 6 7 0 2.182722 10.901546 5.860830 7 7 0 2.701597 12.555769 4.412624 8 7 0 -0.483079 7.355941 6.490676 9 7 0 3.712708 4.224875 12.039273 10 6 0 3.095435 11.756202 5.439200 11 6 0 1.462070 12.153095 4.199042 12 6 0 -0.086776 10.392981 5.137939 13 6 0 -0.044993 9.172829 4.182739 14 6 0 -1.330251 8.307983 4.366145 15 6 0 -1.303586 7.079396 3.446996 16 6 0 -1.463266 7.860873 5.798777 17 6 0 -2.194687 7.256012 8.035869 18 6 0 -0.876001 7.013159 7.769686 19 6 0 2.938087 4.698184 11.320428 20 6 0 0.107472 6.424421 8.696814 21 6 0 -0.142974 6.371995 10.074298 22 6 0 0.779623 5.803773 10.938385 23 6 0 1.975767 5.285685 10.427624 24 6 0 2.242384 5.340151 9.055280 25 6 0 1.310152 5.907463 8.199249 26 6 0 0.061122 9.664453 2.744141 27 6 0 1.175345 9.353122 1.965877 28 6 0 1.265922 9.842410 0.671866 29 6 0 0.286746 10.640927 0.103433 30 6 0 -0.829756 10.957558 0.870862 31 6 0 -0.920166 10.467481 2.162841 32 1 0 4.075880 11.809014 5.890791 33 1 0 0.774356 12.537227 3.457985 34 1 0 0.973656 7.975173 5.303824 35 1 0 -2.195499 8.928276 4.118785 36 1 0 -2.751195 7.051539 8.938437 37 1 0 -1.057052 6.792567 10.479365 38 1 0 0.584430 5.766321 12.004022 39 1 0 3.171355 4.937368 8.667806 40 1 0 1.505774 5.947139 7.133981 41 1 0 1.965640 8.736304 2.373700 42 1 0 0.400127 11.002528 -0.911412 43 1 0 -1.629016 11.578368 0.483626 44 1 0 -0.935063 11.038180 4.903715 45 1 0 -0.171310 10.052972 6.171617 46 1 0 -0.415665 6.478950 3.655594 47 1 0 -2.191459 6.465225 3.611230 48 1 0 -1.283125 7.386025 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828318 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660486 4.226026 4.800453 0.000000 5 N 5.455261 3.837843 5.507725 2.827931 0.000000 6 N 5.987612 5.140855 6.077453 3.061633 1.348120 7 N 7.641775 5.253931 5.409506 4.441298 2.188839 8 N 2.555507 5.214038 7.458494 2.799410 4.384334 9 N 9.343823 12.639398 13.278559 9.056732 10.180382 10 C 7.260396 5.786929 5.977068 4.017452 2.082112 11 C 6.583989 3.949947 5.078379 3.767061 1.345142 12 C 4.072444 2.987841 5.803183 2.416292 1.449838 13 C 4.022165 2.863013 4.882996 1.405475 2.479374 14 C 2.842634 2.978217 5.882759 2.440626 3.840141 15 C 3.723302 3.831183 5.624501 2.928154 5.027475 16 C 1.734116 4.173755 7.184888 2.957814 4.272169 17 C 1.716956 6.252906 9.556495 5.014795 5.939458 18 C 2.539531 6.282320 8.831962 4.117871 5.355601 19 C 8.188708 11.525871 12.374900 8.027697 9.185496 20 C 3.984514 7.575333 9.555444 4.800532 6.068500 21 C 4.696660 8.645508 10.901187 6.118657 7.058879 22 C 6.071682 9.877510 11.715498 7.007289 7.969660 23 C 6.755360 10.156802 11.317370 6.807664 8.011316 24 C 6.293535 9.271129 10.029969 5.656563 7.155900 25 C 4.977567 7.949346 9.075855 4.519067 6.132229 26 C 5.240828 2.369252 3.620467 2.355763 2.961738 27 C 6.417433 3.621003 2.346359 2.650586 3.586587 28 C 7.575753 4.072216 1.343909 4.036258 4.584274 29 C 7.801875 3.615422 2.349614 4.946991 5.053848 30 C 6.868974 2.344340 3.607707 4.795093 4.629260 31 C 5.549108 1.353472 4.062838 3.679113 3.618516 32 H 8.065761 6.861042 6.599511 4.739271 3.123412 33 H 6.731859 3.330269 4.887634 4.255325 2.134242 34 H 4.165465 4.768260 5.749172 0.974504 3.209105 35 H 2.834439 2.249372 6.202215 3.358453 4.122661 36 H 2.452820 7.156050 10.634406 6.078504 6.864812 37 H 4.417726 8.637053 11.407149 6.614186 7.305259 38 H 6.771092 10.732154 12.757552 8.027774 8.818435 39 H 7.120633 9.729099 9.893815 5.846386 7.486003 40 H 4.918535 7.346130 8.078394 3.670582 5.633510 41 H 6.582487 4.511687 2.585895 2.263281 3.717633 42 H 8.834335 4.505982 2.589182 5.989970 6.016207 43 H 7.291881 2.556638 4.508652 5.761188 5.359215 44 H 4.094708 2.295673 6.138687 3.359559 2.079120 45 H 3.531272 3.836649 6.740430 2.705854 2.048156 46 H 4.207423 4.672451 5.544585 2.582477 5.136186 47 H 3.481108 4.401201 6.593688 3.918619 5.940823 48 H 4.619265 3.528191 4.881588 3.307365 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480459 6.441946 0.000000 9 N 9.224530 11.339838 7.628573 0.000000 10 C 1.319566 1.359512 5.768333 10.033090 0.000000 11 C 2.201648 1.320678 5.661084 11.375028 2.088874 12 C 2.435535 3.602604 3.348218 10.005500 3.474996 13 C 3.281336 4.363586 2.969777 10.016371 4.256148 14 C 4.615369 5.856761 2.477441 10.048885 5.712124 15 C 5.708745 6.853071 3.164442 10.350783 6.722557 16 C 4.747923 6.427251 1.301709 8.885661 6.007050 17 C 6.097739 8.073966 2.308075 7.753215 7.414836 18 C 5.302742 7.401999 1.381215 6.860040 6.610592 19 C 8.298161 10.464957 6.488031 1.157928 9.188538 20 C 5.691583 7.916893 2.466480 5.385885 6.925884 21 C 6.609009 8.853541 3.731778 4.830893 7.807760 22 C 7.330589 9.584831 4.877065 3.508256 8.428253 23 C 7.241293 9.463677 5.082465 2.596092 8.246553 24 C 6.413827 8.592454 4.250736 3.508547 7.414138 25 C 5.583050 7.776543 2.869318 4.832097 6.709163 26 C 3.968040 4.256249 4.434175 11.372008 4.565722 27 C 4.310811 4.309636 5.216599 11.584923 4.639559 28 C 5.374723 4.839086 6.565065 12.913613 5.453182 29 C 6.067147 5.297854 7.223616 13.977382 6.132127 30 C 5.829061 5.250601 6.683871 13.809287 6.075744 31 C 4.846798 4.747593 5.348166 12.568913 5.340448 32 H 2.099629 2.152039 6.401079 9.770102 1.080738 33 H 3.229956 2.150799 6.133847 12.303155 3.150019 34 H 3.214927 4.976131 1.978419 8.181284 4.337794 35 H 5.108556 6.101360 3.321218 10.943629 6.142854 36 H 6.974077 8.972874 3.350902 7.706313 8.280194 37 H 6.979305 9.173182 4.068965 5.637106 8.202688 38 H 8.164795 10.402323 5.836390 3.487610 9.234756 39 H 6.665428 8.738838 4.893290 3.488194 7.544943 40 H 5.159973 7.246363 2.520735 5.647888 6.256559 41 H 4.110411 4.391715 4.985090 10.808725 4.448990 42 H 7.003650 6.004556 8.298708 14.987662 6.939956 43 H 6.625840 5.928452 7.431467 14.701729 6.849071 44 H 3.264250 3.971088 4.035049 10.905920 4.128828 45 H 2.521534 4.196623 2.733674 9.136832 3.756202 46 H 5.583372 6.871547 2.968392 9.613033 6.584715 47 H 6.623828 7.853595 3.464555 10.531394 7.699816 48 H 6.029634 6.830788 4.169442 11.308824 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339684 1.550137 0.000000 14 C 4.754984 2.547374 1.559964 0.000000 15 C 5.827250 3.914047 2.551046 1.534591 0.000000 16 C 5.435064 2.956858 2.518791 1.506664 2.483360 17 C 7.216269 4.762548 4.810612 3.914175 4.677928 18 C 6.680944 4.355705 4.268599 3.669742 4.344291 19 C 10.414819 8.933290 8.936879 8.922522 9.254884 20 C 7.408279 5.334116 5.287141 4.936552 5.475460 21 C 8.397376 6.367035 6.524166 6.143345 6.765247 22 C 9.284308 7.446923 7.594030 7.342818 7.879586 23 C 9.285496 7.636709 7.628365 7.536947 7.918379 24 C 8.402865 6.804531 6.607811 6.599980 6.859426 25 C 7.418400 5.607397 5.350830 5.237070 5.548780 26 C 3.205110 2.506571 1.523981 2.531172 3.006485 27 C 3.592921 3.568786 2.536968 3.623757 3.675411 28 C 4.221222 4.698801 3.806976 4.768887 4.683798 29 C 4.521289 5.054428 4.348114 5.121330 5.137419 30 C 4.214091 4.367918 3.843129 4.414493 4.679863 31 C 3.558435 3.090517 2.553829 3.112259 3.643513 32 H 3.132476 4.460901 5.181553 6.618762 7.568359 33 H 1.081515 2.856848 3.537764 4.810471 5.840024 34 H 4.349037 2.645342 1.931025 2.509580 3.071817 35 H 4.876855 2.762381 2.165312 1.092980 2.159899 36 H 8.138756 5.719104 5.868566 4.950109 5.679108 37 H 8.632710 6.514234 6.807158 6.304171 7.042532 38 H 10.123184 8.306600 8.554118 8.274250 8.860669 39 H 8.657842 7.269051 6.957000 7.080239 7.202100 40 H 6.865105 5.126979 4.638942 4.612758 4.771621 41 H 3.906394 3.820734 2.739675 3.875074 3.819051 42 H 5.344930 6.099449 5.431050 6.173119 6.106499 43 H 4.867180 5.044430 4.688196 5.085139 5.397056 44 H 2.736028 1.091208 2.188965 2.810539 4.234360 45 H 3.312024 1.091441 2.178588 2.765477 4.189005 46 H 6.001429 4.198233 2.769886 2.164881 1.091995 47 H 6.785695 4.710392 3.502151 2.169638 1.092015 48 H 5.788078 4.239788 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737126 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227957 0.000000 21 C 4.715931 3.024270 2.501930 3.721212 1.401048 22 C 5.973088 4.402285 3.774170 2.455046 2.421081 23 C 6.315438 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454998 2.421154 25 C 4.155709 3.758879 2.487238 3.722134 1.400448 26 C 3.861019 6.236317 5.758790 10.319566 6.777483 27 C 4.886738 7.252572 6.585412 10.596383 7.417760 28 C 6.136789 8.537787 7.935462 11.943662 8.799116 29 C 6.574815 8.974336 8.560614 12.967913 9.573780 30 C 5.854498 8.179352 7.946962 12.750287 9.092483 31 C 4.506595 6.813985 6.585667 11.490531 7.752108 32 H 6.802824 8.040597 7.145039 9.018838 7.253680 33 H 5.688106 7.593647 7.199290 11.311513 8.078147 34 H 2.489304 4.244957 3.229114 7.127212 3.829815 35 H 2.120823 4.259110 4.328722 9.803624 5.703623 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818110 2.734898 2.724664 4.588568 2.160818 38 H 6.861870 5.068423 4.649415 2.673559 3.405615 39 H 6.185299 5.879615 4.636445 2.673579 3.405811 40 H 3.776287 4.027402 2.685772 4.597580 2.150696 41 H 4.924930 7.180512 6.337257 9.863874 6.984223 42 H 7.639953 10.041080 9.638726 13.992995 10.647193 43 H 6.488303 8.720041 8.631039 13.624670 9.850635 44 H 3.342965 5.069698 4.941465 9.816876 6.063106 45 H 2.571665 3.923324 3.505834 8.053096 4.429528 46 H 2.756885 4.791196 4.174093 8.553856 5.068584 47 H 2.695080 4.494750 4.395841 9.426897 5.581210 48 H 3.437678 5.711755 5.399163 10.229280 6.520977 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038230 9.086624 9.048502 7.955374 6.740420 27 C 8.739084 9.657142 9.422627 8.215969 7.123600 28 C 10.120993 11.043029 10.790850 9.565848 8.493954 29 C 10.854796 11.875907 11.752461 10.585760 9.433731 30 C 10.305450 11.423949 11.461798 10.391247 9.153574 31 C 8.942494 10.082144 10.175661 9.154068 7.887098 32 H 8.053672 8.509197 8.218707 7.431143 6.914227 33 H 9.089949 10.064582 10.129369 9.234865 8.168258 34 H 5.155043 6.041598 5.872895 4.756725 3.573813 35 H 6.798204 8.069747 8.394605 7.545756 6.169691 36 H 2.924855 4.245396 5.261187 5.279994 4.283672 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150513 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326790 9.130181 8.761996 7.500264 6.509150 42 H 11.934095 12.945608 12.796042 11.609969 10.478167 43 H 11.013430 12.183984 12.307535 11.286113 10.016422 44 H 7.009680 8.170460 8.489859 7.732994 6.498138 45 H 5.364822 6.456163 6.741703 6.029271 4.846779 46 H 6.425385 7.411048 7.280332 6.125252 4.893858 47 H 6.780577 7.934232 8.075909 7.110727 5.798473 48 H 7.825671 8.926510 8.915911 7.805335 6.523510 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382231 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533428 5.463465 6.245043 7.015374 7.070355 33 H 3.044849 3.539167 3.907191 3.884165 3.429538 34 H 3.199745 3.616810 5.002703 5.884060 5.638978 35 H 2.742981 4.022201 4.969741 5.021729 4.065986 36 H 7.287369 8.326560 9.605331 10.008500 9.167043 37 H 8.326568 9.166216 10.530184 11.147898 10.474833 38 H 10.060551 10.676080 12.062201 12.863686 12.365117 39 H 8.191990 8.270357 9.572104 10.686442 10.632211 40 H 5.930948 6.198323 7.549146 8.540860 8.353781 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746502 3.990506 4.917596 4.969239 4.035033 45 H 3.457249 4.471188 5.688343 6.113785 5.417549 46 H 3.347462 3.694229 4.800337 5.516636 5.290003 47 H 4.007621 4.731016 5.656741 5.990211 5.435523 48 H 2.667861 3.178206 3.938763 4.281086 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376346 0.000000 33 H 2.971977 4.165201 0.000000 34 H 4.434404 4.966554 4.925361 0.000000 35 H 2.796667 7.125226 4.720299 3.515149 0.000000 36 H 7.805769 8.861753 8.518077 5.285643 5.201921 37 H 9.093311 8.518611 9.254996 5.684061 6.805460 38 H 11.009703 9.277713 10.904861 7.065633 8.938844 39 H 9.467696 7.466559 9.520804 5.037312 8.088515 40 H 7.143593 6.520164 7.581371 2.783082 5.628322 41 H 3.371841 5.124898 4.128177 3.185747 4.516332 42 H 3.388286 7.773773 4.646179 6.937073 6.028489 43 H 2.134549 7.863616 3.942387 6.556770 4.534123 44 H 2.799698 5.165080 2.694326 3.631159 2.580021 45 H 4.099133 4.604473 3.798632 2.526117 3.094577 46 H 4.288498 7.319813 6.177210 2.624035 3.062932 47 H 4.442080 8.545876 6.759345 3.893940 2.514805 48 H 3.111720 7.776607 5.647118 3.725479 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709139 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257284 8.866599 10.172101 7.449929 5.536353 42 H 11.070712 12.230983 13.937728 11.671645 9.565969 43 H 9.655842 11.097109 13.091935 11.581332 9.260933 44 H 5.955722 7.009136 8.973055 8.261414 6.070459 45 H 4.829047 5.474620 7.277600 6.601044 4.538350 46 H 5.804394 6.861019 8.438263 6.353382 4.009231 47 H 5.388524 6.968881 8.867524 7.527489 5.133003 48 H 6.710713 8.105459 9.918219 8.070841 5.680676 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484829 5.966549 4.506724 0.000000 45 H 4.552401 7.169206 6.066711 1.778069 0.000000 46 H 3.522715 6.479646 6.126799 4.755435 4.377639 47 H 4.895994 6.910697 6.020173 4.915380 4.848558 48 H 3.518290 5.183637 4.622051 4.442282 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8931564684 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000004 0.000012 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2415 2074. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000026 -0.000002951 -0.000001282 2 9 -0.000000888 -0.000001374 -0.000000272 3 9 0.000001103 0.000002881 0.000000830 4 8 0.000000575 0.000000666 0.000000262 5 7 -0.000001623 0.000000887 0.000000641 6 7 -0.000001946 0.000001076 0.000001078 7 7 -0.000003064 0.000002063 0.000001804 8 7 0.000000460 -0.000000744 -0.000000413 9 7 0.000001159 0.000001266 0.000000077 10 6 -0.000002666 0.000002381 0.000001762 11 6 -0.000002718 0.000001317 0.000001229 12 6 -0.000001685 -0.000000505 0.000000370 13 6 -0.000000250 0.000000281 0.000000036 14 6 0.000000566 -0.000001125 -0.000000613 15 6 0.000001849 -0.000000717 -0.000000779 16 6 0.000000670 -0.000001734 -0.000000638 17 6 0.000000078 -0.000002638 -0.000001078 18 6 0.000000569 -0.000001535 -0.000000956 19 6 0.000001426 0.000000666 0.000000258 20 6 0.000000687 -0.000000917 -0.000000576 21 6 0.000000127 -0.000001446 -0.000000659 22 6 0.000000279 -0.000000856 -0.000000459 23 6 0.000000927 0.000000213 -0.000000327 24 6 0.000001356 0.000000749 -0.000000095 25 6 0.000001168 0.000000253 -0.000000309 26 6 -0.000000108 0.000000371 0.000000198 27 6 0.000000744 0.000001423 0.000000283 28 6 0.000000319 0.000001860 0.000000814 29 6 0.000000141 0.000001173 0.000000337 30 6 -0.000000295 0.000000088 0.000000148 31 6 -0.000000724 -0.000000156 0.000000107 32 1 -0.000002791 0.000002935 0.000001969 33 1 -0.000002523 0.000000799 0.000001036 34 1 0.000000475 0.000000624 0.000000109 35 1 0.000000085 -0.000001677 -0.000000805 36 1 0.000000036 -0.000003308 -0.000001365 37 1 -0.000000269 -0.000002293 -0.000000858 38 1 0.000000044 -0.000001317 -0.000000487 39 1 0.000001862 0.000001571 0.000000123 40 1 0.000001537 0.000000576 -0.000000162 41 1 0.000000848 0.000002038 0.000000590 42 1 0.000000093 0.000001480 0.000000636 43 1 -0.000000816 -0.000000473 0.000000048 44 1 -0.000001890 -0.000000877 0.000000083 45 1 -0.000001408 -0.000000532 0.000000201 46 1 0.000002280 -0.000000211 -0.000000717 47 1 0.000002270 -0.000001627 -0.000001328 48 1 0.000001960 -0.000000627 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000080 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -2.09D-11 DEPred=-3.34D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.06201150D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Quartic linear search produced a step of -0.29943. Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 -0.00000 0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 -0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 -0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 -0.00000 0.00000 0.00000 1.91955 A25 1.90671 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91079 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 -0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15801 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 -0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 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2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 0.00000 -0.00000 3.12095 D3 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23713 -0.00000 -0.00000 0.00000 -0.00000 1.23712 D6 -0.88267 -0.00000 -0.00000 0.00000 -0.00000 -0.88267 D7 -2.98086 0.00000 -0.00000 0.00000 -0.00000 -2.98086 D8 0.00621 0.00000 -0.00000 0.00000 0.00000 0.00621 D9 3.08472 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0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.441435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947567 6.664984 2 9 0 -2.011445 10.803152 2.889703 3 9 0 2.350527 9.529340 -0.057316 4 8 0 1.107025 8.410701 4.442319 5 7 0 1.134124 11.170782 5.057477 6 7 0 2.182734 10.901542 5.860818 7 7 0 2.701595 12.555776 4.412621 8 7 0 -0.483076 7.355943 6.490678 9 7 0 3.712699 4.224872 12.039283 10 6 0 3.095442 11.756203 5.439188 11 6 0 1.462069 12.153101 4.199043 12 6 0 -0.086769 10.392980 5.137940 13 6 0 -0.044989 9.172830 4.182738 14 6 0 -1.330248 8.307984 4.366146 15 6 0 -1.303584 7.079398 3.446997 16 6 0 -1.463263 7.860873 5.798778 17 6 0 -2.194688 7.256007 8.035867 18 6 0 -0.876000 7.013158 7.769687 19 6 0 2.938080 4.698183 11.320436 20 6 0 0.107472 6.424421 8.696816 21 6 0 -0.142982 6.371985 10.074299 22 6 0 0.779613 5.803763 10.938388 23 6 0 1.975763 5.285685 10.427630 24 6 0 2.242388 5.340162 9.055288 25 6 0 1.310158 5.907473 8.199255 26 6 0 0.061122 9.664454 2.744140 27 6 0 1.175342 9.353121 1.965872 28 6 0 1.265915 9.842407 0.671861 29 6 0 0.286738 10.640926 0.103431 30 6 0 -0.829759 10.957561 0.870864 31 6 0 -0.920166 10.467485 2.162844 32 1 0 4.075890 11.809013 5.890772 33 1 0 0.774349 12.537237 3.457993 34 1 0 0.973661 7.975173 5.303821 35 1 0 -2.195496 8.928277 4.118785 36 1 0 -2.751197 7.051532 8.938433 37 1 0 -1.057065 6.792548 10.479362 38 1 0 0.584414 5.766302 12.004023 39 1 0 3.171364 4.937386 8.667817 40 1 0 1.505786 5.947157 7.133989 41 1 0 1.965637 8.736300 2.373692 42 1 0 0.400117 11.002526 -0.911415 43 1 0 -1.629019 11.578372 0.483631 44 1 0 -0.935058 11.038179 4.903720 45 1 0 -0.171298 10.052969 6.171618 46 1 0 -0.415664 6.478951 3.655594 47 1 0 -2.191457 6.465227 3.611231 48 1 0 -1.283123 7.386026 2.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828317 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660489 4.226026 4.800454 0.000000 5 N 5.455267 3.837839 5.507728 2.827932 0.000000 6 N 5.987623 5.140851 6.077450 3.061630 1.348120 7 N 7.641781 5.253924 5.409519 4.441305 2.188839 8 N 2.555507 5.214037 7.458497 2.799412 4.384335 9 N 9.343823 12.639399 13.278577 9.056741 10.180389 10 C 7.260405 5.786923 5.977070 4.017454 2.082112 11 C 6.583992 3.949941 5.078392 3.767068 1.345142 12 C 4.072448 2.987840 5.803186 2.416292 1.449838 13 C 4.022167 2.863012 4.882997 1.405475 2.479373 14 C 2.842633 2.978217 5.882757 2.440626 3.840141 15 C 3.723299 3.831187 5.624495 2.928152 5.027474 16 C 1.734116 4.173755 7.184887 2.957816 4.272171 17 C 1.716956 6.252905 9.556496 5.014799 5.939465 18 C 2.539531 6.282319 8.831965 4.117875 5.355606 19 C 8.188708 11.525872 12.374915 8.027705 9.185502 20 C 3.984514 7.575332 9.555451 4.800537 6.068504 21 C 4.696659 8.645509 10.901196 6.118666 7.058891 22 C 6.071681 9.877511 11.715510 7.007299 7.969672 23 C 6.755360 10.156802 11.317383 6.807671 8.011321 24 C 6.293536 9.271128 10.029978 5.656567 7.155898 25 C 4.977568 7.949344 9.075860 4.519068 6.132224 26 C 5.240827 2.369252 3.620467 2.355764 2.961737 27 C 6.417432 3.621003 2.346359 2.650587 3.586588 28 C 7.575751 4.072216 1.343909 4.036259 4.584276 29 C 7.801873 3.615422 2.349614 4.946992 5.053849 30 C 6.868972 2.344340 3.607707 4.795093 4.629258 31 C 5.549107 1.353472 4.062838 3.679113 3.618513 32 H 8.065772 6.861036 6.599510 4.739272 3.123412 33 H 6.731859 3.330263 4.887655 4.255335 2.134242 34 H 4.165469 4.768259 5.749173 0.974504 3.209104 35 H 2.834439 2.249372 6.202211 3.358453 4.122662 36 H 2.452820 7.156048 10.634407 6.078508 6.864820 37 H 4.417724 8.637055 11.407160 6.614197 7.305277 38 H 6.771091 10.732156 12.757566 8.027785 8.818451 39 H 7.120634 9.729097 9.893824 5.846387 7.485995 40 H 4.918537 7.346126 8.078396 3.670578 5.633497 41 H 6.582487 4.511688 2.585895 2.263282 3.717636 42 H 8.834332 4.505982 2.589182 5.989971 6.016208 43 H 7.291878 2.556638 4.508652 5.761189 5.359213 44 H 4.094708 2.295673 6.138692 3.359559 2.079120 45 H 3.531280 3.836650 6.740431 2.705852 2.048156 46 H 4.207421 4.672454 5.544581 2.582475 5.136185 47 H 3.481104 4.401204 6.593682 3.918617 5.940822 48 H 4.619262 3.528196 4.881580 3.307362 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441950 0.000000 9 N 9.224540 11.339854 7.628575 0.000000 10 C 1.319566 1.359512 5.768337 10.033106 0.000000 11 C 2.201648 1.320678 5.661086 11.375039 2.088874 12 C 2.435535 3.602604 3.348216 10.005501 3.474996 13 C 3.281333 4.363588 2.969778 10.016377 4.256148 14 C 4.615369 5.856762 2.477442 10.048888 5.712125 15 C 5.708742 6.853073 3.164444 10.350787 6.722557 16 C 4.747927 6.427254 1.301709 8.885662 6.007054 17 C 6.097752 8.073974 2.308075 7.753215 7.414848 18 C 5.302750 7.402006 1.381215 6.860040 6.610602 19 C 8.298171 10.464971 6.488033 1.157928 9.188553 20 C 5.691591 7.916902 2.466481 5.385886 6.925895 21 C 6.609029 8.853558 3.731779 4.830894 7.807782 22 C 7.330608 9.584850 4.877066 3.508256 8.428275 23 C 7.241302 9.463689 5.082466 2.596092 8.246566 24 C 6.413825 8.592458 4.250736 3.508548 7.414140 25 C 5.583045 7.776544 2.869319 4.832098 6.709162 26 C 3.968035 4.256251 4.434176 11.372016 4.565719 27 C 4.310806 4.309644 5.216602 11.584935 4.639559 28 C 5.374719 4.839095 6.565067 12.913626 5.453182 29 C 6.067143 5.297858 7.223617 13.977393 6.132125 30 C 5.829056 5.250599 6.683872 13.809294 6.075740 31 C 4.846793 4.747590 5.348167 12.568918 5.340443 32 H 2.099629 2.152039 6.401085 9.770123 1.080738 33 H 3.229956 2.150799 6.133848 12.303165 3.150020 34 H 3.214924 4.976136 1.978422 8.181292 4.337796 35 H 5.108557 6.101360 3.321218 10.943632 6.142854 36 H 6.974092 8.972883 3.350902 7.706311 8.280208 37 H 6.979332 9.173205 4.068966 5.637106 8.202716 38 H 8.164820 10.402346 5.836392 3.487609 9.234784 39 H 6.665417 8.738836 4.893290 3.488195 7.544937 40 H 5.159956 7.246355 2.520735 5.647888 6.256547 41 H 4.110407 4.391726 4.985093 10.808740 4.448993 42 H 7.003646 6.004560 8.298709 14.987674 6.939954 43 H 6.625836 5.928448 7.431467 14.701735 6.849066 44 H 3.264251 3.971086 4.035044 10.905918 4.128827 45 H 2.521535 4.196622 2.733670 9.136829 3.756202 46 H 5.583368 6.871550 2.968394 9.613038 6.584715 47 H 6.623826 7.853596 3.464557 10.531397 7.699816 48 H 6.029629 6.830789 4.169444 11.308829 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339687 1.550136 0.000000 14 C 4.754985 2.547374 1.559963 0.000000 15 C 5.827253 3.914046 2.551045 1.534591 0.000000 16 C 5.435065 2.956858 2.518792 1.506664 2.483360 17 C 7.216274 4.762551 4.810614 3.914175 4.677925 18 C 6.680948 4.355706 4.268601 3.669742 4.344291 19 C 10.414829 8.933291 8.936884 8.922525 9.254888 20 C 7.408284 5.334116 5.287144 4.936553 5.475461 21 C 8.397388 6.367040 6.524172 6.143346 6.765247 22 C 9.284320 7.446927 7.594036 7.342819 7.879587 23 C 9.285504 7.636709 7.628369 7.536949 7.918382 24 C 8.402866 6.804526 6.607812 6.599982 6.859431 25 C 7.418399 5.607390 5.350830 5.237072 5.548785 26 C 3.205114 2.506571 1.523981 2.531171 3.006484 27 C 3.592931 3.568788 2.536969 3.623756 3.675407 28 C 4.221232 4.698803 3.806976 4.768885 4.683794 29 C 4.521296 5.054430 4.348115 5.121328 5.137416 30 C 4.214091 4.367919 3.843129 4.414492 4.679863 31 C 3.558434 3.090517 2.553829 3.112258 3.643514 32 H 3.132476 4.460901 5.181553 6.618763 7.568358 33 H 1.081515 2.856849 3.537769 4.810473 5.840029 34 H 4.349042 2.645339 1.931025 2.509580 3.071816 35 H 4.876855 2.762383 2.165312 1.092980 2.159899 36 H 8.138761 5.719108 5.868568 4.950109 5.679105 37 H 8.632727 6.514244 6.807166 6.304173 7.042530 38 H 10.123201 8.306608 8.554126 8.274252 8.860669 39 H 8.657839 7.269042 6.957000 7.080241 7.202106 40 H 6.865097 5.126967 4.638938 4.612759 4.771629 41 H 3.906407 3.820736 2.739676 3.875072 3.819046 42 H 5.344936 6.099451 5.431050 6.173117 6.106496 43 H 4.867178 5.044431 4.688196 5.085138 5.397056 44 H 2.736026 1.091208 2.188964 2.810539 4.234360 45 H 3.312023 1.091441 2.178587 2.765478 4.189005 46 H 6.001433 4.198231 2.769885 2.164881 1.091995 47 H 6.785697 4.710392 3.502150 2.169638 1.092015 48 H 5.788080 4.239788 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474245 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236318 5.758792 10.319573 6.777486 27 C 4.886738 7.252573 6.585415 10.596394 7.417765 28 C 6.136788 8.537788 7.935464 11.943674 8.799121 29 C 6.574814 8.974335 8.560616 12.967923 9.573783 30 C 5.854497 8.179351 7.946962 12.750293 9.092485 31 C 4.506595 6.813985 6.585667 11.490536 7.752109 32 H 6.802829 8.040611 7.145051 9.018857 7.253693 33 H 5.688107 7.593648 7.199292 11.311522 8.078150 34 H 2.489306 4.244962 3.229119 7.127220 3.829821 35 H 2.120823 4.259109 4.328722 9.803626 5.703624 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818110 2.734895 2.724664 4.588568 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776288 4.027404 2.685773 4.597580 2.150696 41 H 4.924931 7.180515 6.337261 9.863887 6.984229 42 H 7.639952 10.041079 9.638727 13.993005 10.647197 43 H 6.488302 8.720039 8.631039 13.624675 9.850636 44 H 3.342963 5.069697 4.941461 9.816873 6.063102 45 H 2.571666 3.923330 3.505835 8.053093 4.429526 46 H 2.756885 4.791194 4.174093 8.553861 5.068586 47 H 2.695080 4.494747 4.395841 9.426900 5.581211 48 H 3.437678 5.711753 5.399163 10.229284 6.520978 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086631 9.048508 7.955377 6.740421 27 C 8.739092 9.657152 9.422636 8.215975 7.123603 28 C 10.121001 11.043039 10.790859 9.565855 8.493958 29 C 10.854802 11.875915 11.752468 10.585765 9.433734 30 C 10.305454 11.423955 11.461802 10.391249 9.153575 31 C 8.942497 10.082149 10.175665 9.154069 7.887098 32 H 8.053698 8.509224 8.218724 7.431146 6.914228 33 H 9.089958 10.064592 10.129376 9.234866 8.168257 34 H 5.155051 6.041607 5.872902 4.756728 3.573814 35 H 6.798204 8.069748 8.394606 7.545757 6.169692 36 H 2.924852 4.245393 5.261186 5.279994 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326800 9.130194 8.762007 7.500272 6.509155 42 H 11.934101 12.945616 12.796050 11.609975 10.478170 43 H 11.013432 12.183988 12.307538 11.286115 10.016422 44 H 7.009681 8.170460 8.489856 7.732987 6.498129 45 H 5.364826 6.456166 6.741700 6.029261 4.846768 46 H 6.425385 7.411049 7.280336 6.125258 4.893864 47 H 6.780575 7.934231 8.075912 7.110733 5.798479 48 H 7.825671 8.926511 8.915914 7.805340 6.523514 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533424 5.463463 6.245041 7.015370 7.070349 33 H 3.044858 3.539183 3.907209 3.884179 3.429544 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022198 4.969738 5.021726 4.065984 36 H 7.287371 8.326561 9.605332 10.008500 9.167042 37 H 8.326575 9.166226 10.530193 11.147905 10.474838 38 H 10.060559 10.676092 12.062213 12.863696 12.365123 39 H 8.191992 8.270362 9.572110 10.686447 10.632213 40 H 5.930946 6.198323 7.549146 8.540860 8.353780 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990509 4.917600 4.969243 4.035036 45 H 3.457249 4.471189 5.688344 6.113787 5.417550 46 H 3.347463 3.694227 4.800334 5.516636 5.290004 47 H 4.007619 4.731011 5.656736 5.990207 5.435521 48 H 2.667860 3.178200 3.938756 4.281082 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376341 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434404 4.966555 4.925367 0.000000 35 H 2.796665 7.125227 4.720298 3.515149 0.000000 36 H 7.805768 8.861771 8.518078 5.285648 5.201921 37 H 9.093315 8.518645 9.255007 5.684072 6.805461 38 H 11.009709 9.277748 10.904873 7.065644 8.938845 39 H 9.467697 7.466553 9.520803 5.037312 8.088516 40 H 7.143591 6.520152 7.581365 2.783077 5.628323 41 H 3.371842 5.124898 4.128195 3.185748 4.516330 42 H 3.388286 7.773768 4.646193 6.937073 6.028485 43 H 2.134549 7.863609 3.942388 6.556770 4.534121 44 H 2.799700 5.165080 2.694323 3.631156 2.580022 45 H 4.099134 4.604473 3.798631 2.526112 3.094581 46 H 4.288500 7.319812 6.177217 2.624034 3.062932 47 H 4.442080 8.545876 6.759348 3.893940 2.514805 48 H 3.111722 7.776602 5.647124 3.725478 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294408 4.960135 4.302289 0.000000 40 H 4.753690 4.298188 4.959725 2.479197 0.000000 41 H 8.257287 8.866611 10.172116 7.449935 5.536353 42 H 11.070711 12.230990 13.937738 11.671650 9.565970 43 H 9.655840 11.097112 13.091939 11.581333 9.260931 44 H 5.955722 7.009140 8.973058 8.261404 6.070447 45 H 4.829054 5.474631 7.277607 6.601030 4.538333 46 H 5.804391 6.861017 8.438264 6.353390 4.009240 47 H 5.388520 6.968875 8.867520 7.527497 5.133014 48 H 6.710710 8.105458 9.918219 8.070848 5.680683 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966554 4.506726 0.000000 45 H 4.552401 7.169207 6.066713 1.778070 0.000000 46 H 3.522711 6.479645 6.126800 4.755434 4.377636 47 H 4.895989 6.910692 6.020172 4.915379 4.848558 48 H 3.518283 5.183632 4.622053 4.442284 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926884569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000009 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2920 2758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2391. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000076 -0.000003010 -0.000001269 2 9 -0.000000976 -0.000001327 -0.000000268 3 9 0.000001059 0.000002901 0.000000888 4 8 0.000000400 0.000000736 0.000000259 5 7 -0.000001936 0.000000606 0.000000809 6 7 -0.000002122 0.000001441 0.000001104 7 7 -0.000002813 0.000002120 0.000001692 8 7 0.000000557 -0.000000887 -0.000000550 9 7 0.000001255 0.000001262 0.000000104 10 6 -0.000002624 0.000002306 0.000001664 11 6 -0.000002602 0.000001261 0.000001327 12 6 -0.000001470 -0.000000280 0.000000342 13 6 -0.000000107 0.000000084 -0.000000017 14 6 0.000000525 -0.000001152 -0.000000640 15 6 0.000001820 -0.000000858 -0.000000880 16 6 0.000000467 -0.000001513 -0.000000791 17 6 0.000000167 -0.000002615 -0.000001086 18 6 0.000000469 -0.000001509 -0.000000721 19 6 0.000001293 0.000000688 0.000000176 20 6 0.000000643 -0.000000929 -0.000000551 21 6 0.000000202 -0.000001436 -0.000000706 22 6 0.000000307 -0.000000841 -0.000000452 23 6 0.000000899 0.000000234 -0.000000260 24 6 0.000001372 0.000000713 -0.000000149 25 6 0.000001117 0.000000209 -0.000000259 26 6 0.000000017 0.000000402 0.000000152 27 6 0.000000467 0.000001486 0.000000496 28 6 0.000000513 0.000001822 0.000000665 29 6 0.000000079 0.000001200 0.000000436 30 6 -0.000000445 0.000000084 0.000000176 31 6 -0.000000442 -0.000000321 0.000000078 32 1 -0.000002815 0.000002952 0.000001998 33 1 -0.000002576 0.000000788 0.000001014 34 1 0.000000541 0.000000604 0.000000091 35 1 0.000000137 -0.000001698 -0.000000734 36 1 0.000000042 -0.000003291 -0.000001374 37 1 -0.000000258 -0.000002252 -0.000000856 38 1 0.000000072 -0.000001276 -0.000000527 39 1 0.000001845 0.000001544 0.000000139 40 1 0.000001525 0.000000556 -0.000000197 41 1 0.000000864 0.000002042 0.000000594 42 1 0.000000122 0.000001507 0.000000582 43 1 -0.000000820 -0.000000459 0.000000030 44 1 -0.000001851 -0.000000916 0.000000112 45 1 -0.000001463 -0.000000526 0.000000187 46 1 0.000002245 -0.000000198 -0.000000717 47 1 0.000002273 -0.000001633 -0.000001321 48 1 0.000001955 -0.000000622 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000038 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 3.27D-11 DEPred=-1.44D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.31604508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 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2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 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 0.000034 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.572299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947564 6.664985 2 9 0 -2.011447 10.803146 2.889697 3 9 0 2.350538 9.529346 -0.057306 4 8 0 1.107023 8.410700 4.442322 5 7 0 1.134121 11.170782 5.057477 6 7 0 2.182730 10.901546 5.860821 7 7 0 2.701592 12.555778 4.412621 8 7 0 -0.483078 7.355944 6.490678 9 7 0 3.712704 4.224870 12.039276 10 6 0 3.095438 11.756207 5.439190 11 6 0 1.462066 12.153101 4.199042 12 6 0 -0.086772 10.392980 5.137939 13 6 0 -0.044991 9.172829 4.182740 14 6 0 -1.330251 8.307984 4.366146 15 6 0 -1.303589 7.079399 3.446996 16 6 0 -1.463265 7.860872 5.798778 17 6 0 -2.194688 7.256006 8.035868 18 6 0 -0.876001 7.013159 7.769687 19 6 0 2.938084 4.698181 11.320431 20 6 0 0.107472 6.424421 8.696815 21 6 0 -0.142975 6.371995 10.074299 22 6 0 0.779621 5.803772 10.938387 23 6 0 1.975765 5.285684 10.427627 24 6 0 2.242384 5.340152 9.055283 25 6 0 1.310153 5.907464 8.199251 26 6 0 0.061123 9.664452 2.744141 27 6 0 1.175346 9.353122 1.965877 28 6 0 1.265923 9.842409 0.671866 29 6 0 0.286746 10.640926 0.103433 30 6 0 -0.829755 10.957557 0.870863 31 6 0 -0.920165 10.467481 2.162842 32 1 0 4.075884 11.809020 5.890777 33 1 0 0.774348 12.537234 3.457989 34 1 0 0.973658 7.975173 5.303825 35 1 0 -2.195498 8.928279 4.118787 36 1 0 -2.751197 7.051528 8.938434 37 1 0 -1.057054 6.792567 10.479365 38 1 0 0.584427 5.766319 12.004023 39 1 0 3.171356 4.937368 8.667809 40 1 0 1.505776 5.947141 7.133983 41 1 0 1.965642 8.736305 2.373700 42 1 0 0.400127 11.002527 -0.911412 43 1 0 -1.629016 11.578366 0.483627 44 1 0 -0.935061 11.038178 4.903718 45 1 0 -0.171303 10.052971 6.171618 46 1 0 -0.415670 6.478949 3.655594 47 1 0 -2.191464 6.465230 3.611229 48 1 0 -1.283127 7.386027 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828320 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660488 4.226026 4.800453 0.000000 5 N 5.455269 3.837842 5.507721 2.827933 0.000000 6 N 5.987624 5.140854 6.077443 3.061633 1.348120 7 N 7.641783 5.253927 5.409507 4.441307 2.188839 8 N 2.555507 5.214036 7.458495 2.799409 4.384334 9 N 9.343823 12.639399 13.278564 9.056735 10.180388 10 C 7.260407 5.786926 5.977061 4.017457 2.082112 11 C 6.583995 3.949944 5.078382 3.767069 1.345142 12 C 4.072451 2.987843 5.803182 2.416292 1.449838 13 C 4.022168 2.863013 4.882996 1.405475 2.479373 14 C 2.842634 2.978215 5.882760 2.440626 3.840141 15 C 3.723298 3.831180 5.624502 2.928154 5.027475 16 C 1.734116 4.173755 7.184889 2.957815 4.272172 17 C 1.716956 6.252907 9.556497 5.014797 5.939466 18 C 2.539531 6.282320 8.831963 4.117871 5.355605 19 C 8.188708 11.525872 12.374904 8.027699 9.185501 20 C 3.984514 7.575333 9.555446 4.800533 6.068504 21 C 4.696660 8.645507 10.901188 6.118659 7.058884 22 C 6.071682 9.877510 11.715500 7.007291 7.969666 23 C 6.755360 10.156802 11.317373 6.807665 8.011320 24 C 6.293534 9.271129 10.029971 5.656564 7.155903 25 C 4.977566 7.949345 9.075856 4.519067 6.132230 26 C 5.240830 2.369252 3.620467 2.355763 2.961736 27 C 6.417434 3.621003 2.346359 2.650586 3.586583 28 C 7.575754 4.072216 1.343909 4.036258 4.584270 29 C 7.801877 3.615422 2.349614 4.946991 5.053845 30 C 6.868975 2.344340 3.607707 4.795093 4.629257 31 C 5.549110 1.353472 4.062838 3.679113 3.618514 32 H 8.065774 6.861040 6.599501 4.739276 3.123412 33 H 6.731862 3.330266 4.887644 4.255334 2.134242 34 H 4.165468 4.768259 5.749172 0.974504 3.209105 35 H 2.834440 2.249369 6.202216 3.358453 4.122660 36 H 2.452820 7.156052 10.634408 6.078506 6.864822 37 H 4.417726 8.637052 11.407151 6.614187 7.305265 38 H 6.771092 10.732154 12.757554 8.027776 8.818441 39 H 7.120633 9.729099 9.893818 5.846387 7.486005 40 H 4.918534 7.346129 8.078395 3.670581 5.633510 41 H 6.582489 4.511687 2.585895 2.263281 3.717629 42 H 8.834336 4.505982 2.589182 5.989970 6.016203 43 H 7.291882 2.556638 4.508652 5.761188 5.359213 44 H 4.094712 2.295676 6.138688 3.359559 2.079120 45 H 3.531282 3.836652 6.740428 2.705853 2.048156 46 H 4.207418 4.672448 5.544588 2.582478 5.136188 47 H 3.481102 4.401196 6.593690 3.918620 5.940823 48 H 4.619262 3.528187 4.881588 3.307364 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480462 6.441949 0.000000 9 N 9.224539 11.339852 7.628574 0.000000 10 C 1.319566 1.359512 5.768337 10.033104 0.000000 11 C 2.201648 1.320678 5.661086 11.375037 2.088874 12 C 2.435536 3.602604 3.348216 10.005501 3.474996 13 C 3.281335 4.363589 2.969776 10.016373 4.256149 14 C 4.615370 5.856762 2.477441 10.048887 5.712126 15 C 5.708745 6.853075 3.164445 10.350787 6.722560 16 C 4.747928 6.427255 1.301709 8.885661 6.007055 17 C 6.097752 8.073974 2.308075 7.753215 7.414849 18 C 5.302750 7.402006 1.381215 6.860040 6.610601 19 C 8.298170 10.464969 6.488032 1.157928 9.188551 20 C 5.691590 7.916901 2.466480 5.385886 6.925894 21 C 6.609019 8.853550 3.731778 4.830894 7.807772 22 C 7.330599 9.584841 4.877065 3.508257 8.428265 23 C 7.241302 9.463687 5.082465 2.596092 8.246565 24 C 6.413833 8.592464 4.250736 3.508548 7.414148 25 C 5.583055 7.776551 2.869319 4.832097 6.709171 26 C 3.968036 4.256250 4.434174 11.372011 4.565719 27 C 4.310803 4.309638 5.216600 11.584926 4.639555 28 C 5.374715 4.839087 6.565065 12.913616 5.453176 29 C 6.067140 5.297852 7.223616 13.977385 6.132121 30 C 5.829055 5.250598 6.683871 13.809289 6.075739 31 C 4.846795 4.747591 5.348165 12.568915 5.340444 32 H 2.099629 2.152039 6.401086 9.770121 1.080738 33 H 3.229956 2.150799 6.133848 12.303163 3.150019 34 H 3.214927 4.976137 1.978419 8.181286 4.337798 35 H 5.108555 6.101359 3.321218 10.943630 6.142853 36 H 6.974093 8.972885 3.350902 7.706311 8.280208 37 H 6.979316 9.173190 4.068964 5.637107 8.202699 38 H 8.164807 10.402333 5.836390 3.487610 9.234770 39 H 6.665432 8.738848 4.893290 3.488195 7.544952 40 H 5.159975 7.246370 2.520736 5.647888 6.256565 41 H 4.110402 4.391719 4.985091 10.808729 4.448986 42 H 7.003642 6.004553 8.298708 14.987665 6.939949 43 H 6.625836 5.928448 7.431466 14.701731 6.849066 44 H 3.264250 3.971086 4.035044 10.905919 4.128827 45 H 2.521535 4.196622 2.733671 9.136831 3.756203 46 H 5.583374 6.871554 2.968395 9.613037 6.584721 47 H 6.623830 7.853598 3.464561 10.531400 7.699819 48 H 6.029632 6.830789 4.169444 11.308828 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339687 1.550136 0.000000 14 C 4.754985 2.547374 1.559964 0.000000 15 C 5.827253 3.914046 2.551046 1.534591 0.000000 16 C 5.435066 2.956859 2.518792 1.506664 2.483360 17 C 7.216275 4.762553 4.810614 3.914175 4.677926 18 C 6.680948 4.355706 4.268600 3.669742 4.344292 19 C 10.414827 8.933291 8.936881 8.922523 9.254888 20 C 7.408283 5.334116 5.287142 4.936552 5.475462 21 C 8.397380 6.367035 6.524166 6.143345 6.765249 22 C 9.284314 7.446923 7.594030 7.342818 7.879589 23 C 9.285503 7.636709 7.628366 7.536948 7.918382 24 C 8.402871 6.804530 6.607812 6.599981 6.859430 25 C 7.418405 5.607395 5.350830 5.237071 5.548784 26 C 3.205113 2.506571 1.523982 2.531171 3.006484 27 C 3.592925 3.568785 2.536968 3.623758 3.675412 28 C 4.221224 4.698800 3.806976 4.768887 4.683798 29 C 4.521290 5.054428 4.348115 5.121330 5.137417 30 C 4.214089 4.367919 3.843129 4.414492 4.679861 31 C 3.558434 3.090518 2.553829 3.112258 3.643510 32 H 3.132476 4.460901 5.181555 6.618764 7.568363 33 H 1.081515 2.856849 3.537768 4.810472 5.840026 34 H 4.349042 2.645340 1.931025 2.509582 3.071821 35 H 4.876853 2.762381 2.165312 1.092980 2.159899 36 H 8.138763 5.719110 5.868569 4.950110 5.679105 37 H 8.632714 6.514235 6.807159 6.304171 7.042533 38 H 10.123190 8.306601 8.554119 8.274250 8.860671 39 H 8.657849 7.269049 6.957001 7.080241 7.202105 40 H 6.865110 5.126977 4.638942 4.612759 4.771626 41 H 3.906399 3.820732 2.739676 3.875075 3.819054 42 H 5.344930 6.099449 5.431050 6.173119 6.106497 43 H 4.867177 5.044431 4.688196 5.085137 5.397052 44 H 2.736026 1.091208 2.188964 2.810537 4.234358 45 H 3.312023 1.091441 2.178588 2.765478 4.189006 46 H 6.001435 4.198233 2.769886 2.164881 1.091995 47 H 6.785696 4.710392 3.502151 2.169638 1.092015 48 H 5.788079 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737127 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402285 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758791 10.319568 6.777483 27 C 4.886739 7.252573 6.585413 10.596386 7.417761 28 C 6.136790 8.537789 7.935462 11.943665 8.799117 29 C 6.574815 8.974337 8.560615 12.967916 9.573780 30 C 5.854498 8.179353 7.946961 12.750289 9.092483 31 C 4.506595 6.813987 6.585667 11.490533 7.752108 32 H 6.802831 8.040611 7.145051 9.018855 7.253692 33 H 5.688107 7.593650 7.199292 11.311520 8.078150 34 H 2.489305 4.244959 3.229115 7.127214 3.829816 35 H 2.120823 4.259110 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818109 2.734898 2.724664 4.588569 2.160818 38 H 6.861870 5.068423 4.649415 2.673559 3.405615 39 H 6.185299 5.879614 4.636445 2.673580 3.405811 40 H 3.776288 4.027401 2.685772 4.597581 2.150696 41 H 4.924931 7.180514 6.337258 9.863877 6.984224 42 H 7.639953 10.041081 9.638726 13.992997 10.647194 43 H 6.488303 8.720042 8.631039 13.624671 9.850635 44 H 3.342964 5.069700 4.941463 9.816874 6.063103 45 H 2.571668 3.923332 3.505836 8.053094 4.429527 46 H 2.756884 4.791192 4.174093 8.553861 5.068586 47 H 2.695081 4.494749 4.395844 9.426904 5.581215 48 H 3.437678 5.711754 5.399164 10.229283 6.520979 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038231 9.086625 9.048504 7.955375 6.740420 27 C 8.739085 9.657143 9.422628 8.215971 7.123600 28 C 10.120994 11.043031 10.790852 9.565849 8.493955 29 C 10.854796 11.875909 11.752462 10.585761 9.433731 30 C 10.305450 11.423950 11.461799 10.391247 9.153574 31 C 8.942494 10.082145 10.175662 9.154068 7.887097 32 H 8.053687 8.509214 8.218723 7.431156 6.914238 33 H 9.089952 10.064586 10.129375 9.234870 8.168262 34 H 5.155044 6.041599 5.872896 4.756725 3.573813 35 H 6.798203 8.069747 8.394605 7.545757 6.169692 36 H 2.924855 4.245395 5.261186 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326791 9.130183 8.761998 7.500266 6.509151 42 H 11.934096 12.945609 12.796043 11.609970 10.478167 43 H 11.013429 12.183984 12.307535 11.286113 10.016422 44 H 7.009678 8.170457 8.489857 7.732991 6.498135 45 H 5.364822 6.456162 6.741701 6.029268 4.846776 46 H 6.425386 7.411050 7.280335 6.125256 4.893862 47 H 6.780581 7.934237 8.075915 7.110733 5.798479 48 H 7.825673 8.926512 8.915914 7.805338 6.523513 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533425 5.463459 6.245036 7.015366 7.070349 33 H 3.044855 3.539176 3.907200 3.884171 3.429541 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742981 4.022202 4.969742 5.021729 4.065985 36 H 7.287372 8.326562 9.605333 10.008502 9.167045 37 H 8.326568 9.166217 10.530185 11.147898 10.474833 38 H 10.060552 10.676082 12.062203 12.863688 12.365118 39 H 8.191991 8.270358 9.572105 10.686443 10.632212 40 H 5.930948 6.198324 7.549146 8.540860 8.353781 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990506 4.917597 4.969241 4.035035 45 H 3.457249 4.471187 5.688342 6.113785 5.417550 46 H 3.347463 3.694231 4.800338 5.516637 5.290002 47 H 4.007619 4.731016 5.656741 5.990208 5.435518 48 H 2.667859 3.178206 3.938762 4.281083 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376342 0.000000 33 H 2.971979 4.165201 0.000000 34 H 4.434404 4.966558 4.925367 0.000000 35 H 2.796666 7.125226 4.720296 3.515150 0.000000 36 H 7.805771 8.861771 8.518081 5.285645 5.201922 37 H 9.093310 8.518626 9.254996 5.684062 6.805459 38 H 11.009704 9.277731 10.904865 7.065635 8.938844 39 H 9.467697 7.466570 9.520810 5.037313 8.088516 40 H 7.143592 6.520172 7.581375 2.783082 5.628323 41 H 3.371842 5.124893 4.128187 3.185747 4.516334 42 H 3.388286 7.773763 4.646185 6.937073 6.028489 43 H 2.134549 7.863610 3.942387 6.556770 4.534121 44 H 2.799700 5.165080 2.694323 3.631156 2.580018 45 H 4.099135 4.604473 3.798631 2.526113 3.094578 46 H 4.288497 7.319819 6.177216 2.624040 3.062932 47 H 4.442076 8.545881 6.759345 3.893945 2.514805 48 H 3.111717 7.776606 5.647120 3.725482 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753686 4.298188 4.959725 2.479197 0.000000 41 H 8.257286 8.866601 10.172104 7.449931 5.536353 42 H 11.070714 12.230983 13.937730 11.671646 9.565970 43 H 9.655844 11.097108 13.091935 11.581332 9.260932 44 H 5.955726 7.009133 8.973053 8.261412 6.070456 45 H 4.829056 5.474621 7.277600 6.601040 4.538346 46 H 5.804389 6.861019 8.438265 6.353387 4.009236 47 H 5.388521 6.968883 8.867527 7.527496 5.133010 48 H 6.710711 8.105460 9.918221 8.070845 5.680680 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484829 5.966551 4.506726 0.000000 45 H 4.552398 7.169206 6.066713 1.778070 0.000000 46 H 3.522719 6.479646 6.126796 4.755434 4.377640 47 H 4.895997 6.910694 6.020167 4.915377 4.848560 48 H 3.518292 5.183634 4.622047 4.442281 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928239456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000014 0.000001 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 2 cycles NFock= 2 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 0.000000066 -0.000002932 -0.000001247 2 9 -0.000000933 -0.000001323 -0.000000252 3 9 0.000001083 0.000002835 0.000000812 4 8 0.000000457 0.000000794 0.000000209 5 7 -0.000001805 0.000000838 0.000000853 6 7 -0.000002115 0.000001228 0.000000917 7 7 -0.000002831 0.000002229 0.000001690 8 7 0.000000544 -0.000000875 -0.000000463 9 7 0.000001201 0.000001279 0.000000153 10 6 -0.000002669 0.000002285 0.000001789 11 6 -0.000002707 0.000001137 0.000001330 12 6 -0.000001539 -0.000000291 0.000000320 13 6 -0.000000092 0.000000100 -0.000000112 14 6 0.000000499 -0.000001144 -0.000000606 15 6 0.000001910 -0.000000813 -0.000000839 16 6 0.000000474 -0.000001525 -0.000000791 17 6 0.000000207 -0.000002673 -0.000001198 18 6 0.000000457 -0.000001572 -0.000000654 19 6 0.000001450 0.000000599 0.000000212 20 6 0.000000677 -0.000000929 -0.000000581 21 6 0.000000215 -0.000001485 -0.000000740 22 6 0.000000210 -0.000000875 -0.000000419 23 6 0.000000798 0.000000302 -0.000000305 24 6 0.000001472 0.000000778 -0.000000208 25 6 0.000001074 0.000000287 -0.000000239 26 6 -0.000000073 0.000000446 0.000000176 27 6 0.000000460 0.000001493 0.000000471 28 6 0.000000470 0.000001847 0.000000762 29 6 0.000000081 0.000001174 0.000000405 30 6 -0.000000444 0.000000131 0.000000182 31 6 -0.000000395 -0.000000304 0.000000137 32 1 -0.000002784 0.000002931 0.000001969 33 1 -0.000002578 0.000000810 0.000001060 34 1 0.000000478 0.000000564 0.000000122 35 1 0.000000122 -0.000001745 -0.000000760 36 1 0.000000024 -0.000003276 -0.000001377 37 1 -0.000000296 -0.000002325 -0.000000859 38 1 0.000000048 -0.000001346 -0.000000541 39 1 0.000001876 0.000001600 0.000000158 40 1 0.000001565 0.000000600 -0.000000166 41 1 0.000000854 0.000002014 0.000000552 42 1 0.000000105 0.000001493 0.000000574 43 1 -0.000000801 -0.000000453 0.000000019 44 1 -0.000001833 -0.000000906 0.000000127 45 1 -0.000001446 -0.000000552 0.000000177 46 1 0.000002257 -0.000000203 -0.000000724 47 1 0.000002269 -0.000001637 -0.000001306 48 1 0.000001938 -0.000000610 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003276 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000400 RMS 0.000000102 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= 8.19D-12 DEPred=-3.57D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 2.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00219 0.00326 0.00445 0.00558 0.00735 Eigenvalues --- 0.00878 0.00981 0.01161 0.01625 0.01670 Eigenvalues --- 0.01799 0.01877 0.01964 0.02047 0.02112 Eigenvalues --- 0.02146 0.02154 0.02164 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02269 0.02282 0.02307 0.02440 0.02483 Eigenvalues --- 0.02506 0.03172 0.03618 0.04529 0.04776 Eigenvalues --- 0.05152 0.05384 0.05537 0.05569 0.05640 Eigenvalues --- 0.05697 0.06093 0.06831 0.07157 0.08076 Eigenvalues --- 0.08418 0.08893 0.09025 0.09547 0.12875 Eigenvalues --- 0.14763 0.15496 0.15812 0.15895 0.15952 Eigenvalues --- 0.15977 0.15982 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16082 0.16446 0.17745 0.18238 Eigenvalues --- 0.19349 0.20641 0.21657 0.21990 0.22245 Eigenvalues --- 0.22736 0.22891 0.23071 0.23638 0.23889 Eigenvalues --- 0.24388 0.24532 0.24711 0.24974 0.25030 Eigenvalues --- 0.25136 0.25379 0.25952 0.26588 0.28614 Eigenvalues --- 0.29319 0.30301 0.30857 0.31007 0.32621 Eigenvalues --- 0.33456 0.34161 0.34505 0.34561 0.34647 Eigenvalues --- 0.34723 0.34896 0.35148 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35782 Eigenvalues --- 0.35996 0.36032 0.36173 0.37528 0.38411 Eigenvalues --- 0.38780 0.39688 0.41018 0.42532 0.42974 Eigenvalues --- 0.43471 0.43650 0.45638 0.45797 0.45899 Eigenvalues --- 0.46764 0.47195 0.47521 0.47632 0.48040 Eigenvalues --- 0.48179 0.49795 0.50777 0.52136 0.53473 Eigenvalues --- 0.54120 0.54931 0.56051 0.60339 0.62712 Eigenvalues --- 0.66803 0.72313 1.30233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.33031125D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18914008D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00001 0.00001 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.215160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947541 6.664976 2 9 0 -2.011430 10.803170 2.889719 3 9 0 2.350507 9.529316 -0.057332 4 8 0 1.107025 8.410685 4.442311 5 7 0 1.134144 11.170774 5.057468 6 7 0 2.182769 10.901524 5.860784 7 7 0 2.701596 12.555791 4.412612 8 7 0 -0.483074 7.355953 6.490683 9 7 0 3.712693 4.224888 12.039304 10 6 0 3.095465 11.756199 5.439156 11 6 0 1.462068 12.153113 4.199048 12 6 0 -0.086749 10.392974 5.137943 13 6 0 -0.044984 9.172826 4.182738 14 6 0 -1.330249 8.307991 4.366149 15 6 0 -1.303601 7.079409 3.446994 16 6 0 -1.463262 7.860874 5.798780 17 6 0 -2.194696 7.255982 8.035859 18 6 0 -0.876003 7.013152 7.769687 19 6 0 2.938077 4.698196 11.320452 20 6 0 0.107470 6.424421 8.696819 21 6 0 -0.143007 6.371946 10.074296 22 6 0 0.779587 5.803728 10.938389 23 6 0 1.975761 5.285694 10.427642 24 6 0 2.242409 5.340211 9.055306 25 6 0 1.310179 5.907518 8.199268 26 6 0 0.061125 9.664453 2.744141 27 6 0 1.175337 9.353109 1.965865 28 6 0 1.265904 9.842394 0.671853 29 6 0 0.286731 10.640922 0.103430 30 6 0 -0.829757 10.957568 0.870872 31 6 0 -0.920159 10.467493 2.162852 32 1 0 4.075920 11.809006 5.890724 33 1 0 0.774334 12.537260 3.458016 34 1 0 0.973665 7.975168 5.303820 35 1 0 -2.195493 8.928293 4.118796 36 1 0 -2.751209 7.051494 8.938420 37 1 0 -1.057109 6.792474 10.479354 38 1 0 0.584369 5.766237 12.004020 39 1 0 3.171403 4.937469 8.667841 40 1 0 1.505826 5.947231 7.134007 41 1 0 1.965629 8.736281 2.373679 42 1 0 0.400105 11.002520 -0.911417 43 1 0 -1.629015 11.578387 0.483644 44 1 0 -0.935039 11.038175 4.903734 45 1 0 -0.171268 10.052961 6.171622 46 1 0 -0.415686 6.478951 3.655586 47 1 0 -2.191480 6.465247 3.611228 48 1 0 -1.283140 7.386041 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660496 4.226025 4.800456 0.000000 5 N 5.455299 3.837825 5.507731 2.827940 0.000000 6 N 5.987666 5.140837 6.077433 3.061628 1.348120 7 N 7.641811 5.253903 5.409548 4.441333 2.188839 8 N 2.555507 5.214031 7.458498 2.799412 4.384332 9 N 9.343823 12.639394 13.278596 9.056748 10.180387 10 C 7.260445 5.786905 5.977069 4.017469 2.082111 11 C 6.584016 3.949921 5.078426 3.767095 1.345142 12 C 4.072475 2.987836 5.803190 2.416293 1.449839 13 C 4.022178 2.863011 4.882997 1.405476 2.479373 14 C 2.842632 2.978217 5.882753 2.440625 3.840141 15 C 3.723280 3.831185 5.624487 2.928151 5.027474 16 C 1.734116 4.173755 7.184886 2.957816 4.272178 17 C 1.716956 6.252910 9.556498 5.014806 5.939494 18 C 2.539532 6.282318 8.831969 4.117879 5.355618 19 C 8.188709 11.525866 12.374931 8.027711 9.185500 20 C 3.984514 7.575328 9.555457 4.800541 6.068510 21 C 4.696657 8.645513 10.901215 6.118684 7.058927 22 C 6.071680 9.877514 11.715531 7.007315 7.969701 23 C 6.755360 10.156796 11.317395 6.807675 8.011320 24 C 6.293537 9.271112 10.029978 5.656556 7.155867 25 C 4.977570 7.949328 9.075856 4.519053 6.132191 26 C 5.240834 2.369252 3.620467 2.355764 2.961732 27 C 6.417435 3.621003 2.346359 2.650588 3.586587 28 C 7.575751 4.072216 1.343909 4.036259 4.584274 29 C 7.801874 3.615422 2.349614 4.946992 5.053844 30 C 6.868975 2.344340 3.607707 4.795093 4.629249 31 C 5.549113 1.353472 4.062838 3.679113 3.618503 32 H 8.065818 6.861018 6.599501 4.739285 3.123412 33 H 6.731873 3.330241 4.887711 4.255366 2.134242 34 H 4.165477 4.768257 5.749176 0.974504 3.209103 35 H 2.834439 2.249371 6.202208 3.358453 4.122658 36 H 2.452819 7.156055 10.634409 6.078517 6.864855 37 H 4.417721 8.637069 11.407187 6.614225 7.305338 38 H 6.771088 10.732164 12.757595 8.027809 8.818496 39 H 7.120637 9.729075 9.893815 5.846365 7.485941 40 H 4.918541 7.346102 8.078377 3.670541 5.633433 41 H 6.582490 4.511687 2.585895 2.263284 3.717640 42 H 8.834331 4.505982 2.589182 5.989971 6.016204 43 H 7.291881 2.556638 4.508652 5.761189 5.359203 44 H 4.094729 2.295670 6.138700 3.359560 2.079119 45 H 3.531320 3.836651 6.740432 2.705849 2.048157 46 H 4.207401 4.672453 5.544575 2.582476 5.136191 47 H 3.481075 4.401201 6.593671 3.918618 5.940823 48 H 4.619246 3.528195 4.881568 3.307361 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441958 0.000000 9 N 9.224545 11.339871 7.628579 0.000000 10 C 1.319566 1.359512 5.768347 10.033123 0.000000 11 C 2.201648 1.320678 5.661088 11.375046 2.088874 12 C 2.435536 3.602604 3.348205 10.005489 3.474997 13 C 3.281328 4.363599 2.969775 10.016379 4.256151 14 C 4.615370 5.856769 2.477444 10.048895 5.712130 15 C 5.708741 6.853086 3.164456 10.350810 6.722564 16 C 4.747941 6.427267 1.301709 8.885665 6.007070 17 C 6.097796 8.074006 2.308075 7.753215 7.414892 18 C 5.302775 7.402027 1.381215 6.860041 6.610630 19 C 8.298177 10.464988 6.488036 1.157928 9.188570 20 C 5.691609 7.916920 2.466481 5.385887 6.925919 21 C 6.609084 8.853608 3.731782 4.830894 7.807843 22 C 7.330655 9.584896 4.877069 3.508256 8.428331 23 C 7.241310 9.463706 5.082468 2.596093 8.246585 24 C 6.413791 8.592441 4.250736 3.508550 7.414118 25 C 5.583011 7.776525 2.869317 4.832100 6.709139 26 C 3.968020 4.256256 4.434175 11.372021 4.565713 27 C 4.310789 4.309665 5.216602 11.584947 4.639557 28 C 5.374700 4.839113 6.565067 12.913639 5.453176 29 C 6.067125 5.297863 7.223616 13.977403 6.132113 30 C 5.829038 5.250590 6.683869 13.809298 6.075723 31 C 4.846777 4.747580 5.348163 12.568919 5.340428 32 H 2.099629 2.152039 6.401099 9.770149 1.080738 33 H 3.229956 2.150799 6.133848 12.303169 3.150019 34 H 3.214919 4.976154 1.978424 8.181296 4.337805 35 H 5.108555 6.101356 3.321217 10.943634 6.142853 36 H 6.974146 8.972921 3.350902 7.706310 8.280260 37 H 6.979419 9.173279 4.068970 5.637105 8.202807 38 H 8.164888 10.402412 5.836395 3.487608 9.234863 39 H 6.665352 8.738794 4.893289 3.488198 7.544883 40 H 5.159880 7.246304 2.520731 5.647890 6.256483 41 H 4.110393 4.391760 4.985096 10.808756 4.448999 42 H 7.003628 6.004565 8.298708 14.987685 6.939941 43 H 6.625819 5.928431 7.431463 14.701736 6.849046 44 H 3.264252 3.971079 4.035027 10.905900 4.128825 45 H 2.521540 4.196620 2.733657 9.136809 3.756204 46 H 5.583370 6.871574 2.968409 9.613066 6.584729 47 H 6.623829 7.853607 3.464574 10.531426 7.699824 48 H 6.029621 6.830797 4.169454 11.308852 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914045 2.551045 1.534591 0.000000 16 C 5.435073 2.956860 2.518794 1.506664 2.483359 17 C 7.216296 4.762570 4.810623 3.914174 4.677917 18 C 6.680961 4.355708 4.268605 3.669743 4.344295 19 C 10.414835 8.933280 8.936886 8.922531 9.254909 20 C 7.408293 5.334110 5.287145 4.936555 5.475472 21 C 8.397423 6.367057 6.524186 6.143351 6.765250 22 C 9.284352 7.446938 7.594047 7.342825 7.879595 23 C 9.285510 7.636698 7.628369 7.536953 7.918400 24 C 8.402845 6.804492 6.607800 6.599984 6.859457 25 C 7.418376 5.607355 5.350815 5.237073 5.548809 26 C 3.205125 2.506571 1.523981 2.531170 3.006482 27 C 3.592958 3.568789 2.536969 3.623754 3.675403 28 C 4.221257 4.698805 3.806976 4.768881 4.683786 29 C 4.521308 5.054433 4.348114 5.121325 5.137408 30 C 4.214089 4.367920 3.843128 4.414489 4.679856 31 C 3.558429 3.090516 2.553827 3.112257 3.643510 32 H 3.132476 4.460902 5.181555 6.618769 7.568365 33 H 1.081515 2.856848 3.537784 4.810477 5.840040 34 H 4.349056 2.645332 1.931024 2.509585 3.071828 35 H 4.876848 2.762381 2.165311 1.092980 2.159899 36 H 8.138788 5.719131 5.868578 4.950108 5.679093 37 H 8.632783 6.514282 6.807191 6.304179 7.042526 38 H 10.123247 8.306630 8.554144 8.274258 8.860674 39 H 8.657798 7.268993 6.956978 7.080243 7.202139 40 H 6.865047 5.126909 4.638907 4.612759 4.771663 41 H 3.906442 3.820738 2.739677 3.875071 3.819044 42 H 5.344950 6.099454 5.431050 6.173112 6.106486 43 H 4.867168 5.044431 4.688195 5.085135 5.397049 44 H 2.736016 1.091208 2.188963 2.810533 4.234355 45 H 3.312019 1.091441 2.178588 2.765482 4.189008 46 H 6.001452 4.198232 2.769887 2.164881 1.091995 47 H 6.785703 4.710391 3.502150 2.169638 1.092015 48 H 5.788088 4.239785 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737130 6.608795 5.702119 0.000000 20 C 3.595724 2.535415 1.474245 4.227959 0.000000 21 C 4.715933 3.024264 2.501930 3.721213 1.401048 22 C 5.973090 4.402281 3.774169 2.455047 2.421081 23 C 6.315441 5.195706 4.263964 1.438165 2.789795 24 C 5.539919 4.939367 3.765108 2.455000 2.421155 25 C 4.155710 3.758883 2.487239 3.722136 1.400448 26 C 3.861020 6.236324 5.758795 10.319577 6.777487 27 C 4.886737 7.252578 6.585419 10.596403 7.417769 28 C 6.136787 8.537790 7.935466 11.943684 8.799125 29 C 6.574812 8.974337 8.560617 12.967930 9.573785 30 C 5.854496 8.179354 7.946962 12.750296 9.092484 31 C 4.506594 6.813990 6.585668 11.490536 7.752108 32 H 6.802848 8.040663 7.145086 9.018883 7.253725 33 H 5.688110 7.593660 7.199297 11.311525 8.078153 34 H 2.489310 4.244970 3.229125 7.127224 3.829824 35 H 2.120823 4.259109 4.328721 9.803627 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818113 2.734888 2.724664 4.588568 2.160819 38 H 6.861873 5.068416 4.649415 2.673559 3.405615 39 H 6.185300 5.879619 4.636446 2.673581 3.405811 40 H 3.776287 4.027409 2.685775 4.597581 2.150696 41 H 4.924931 7.180520 6.337266 9.863901 6.984236 42 H 7.639949 10.041080 9.638728 13.993014 10.647199 43 H 6.488300 8.720041 8.631038 13.624674 9.850634 44 H 3.342959 5.069707 4.941456 9.816855 6.063089 45 H 2.571674 3.923358 3.505838 8.053073 4.429517 46 H 2.756883 4.791184 4.174098 8.553887 5.068600 47 H 2.695080 4.494733 4.395846 9.426928 5.581225 48 H 3.437677 5.711746 5.399167 10.229305 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038249 9.086643 9.048510 7.955367 6.740409 27 C 8.739109 9.657169 9.422643 8.215970 7.123594 28 C 10.121017 11.043056 10.790867 9.565850 8.493951 29 C 10.854815 11.875929 11.752473 10.585759 9.433725 30 C 10.305464 11.423964 11.461803 10.391240 9.153564 31 C 8.942507 10.082157 10.175664 9.154058 7.887085 32 H 8.053772 8.509294 8.218752 7.431127 6.914207 33 H 9.089982 10.064614 10.129378 9.234847 8.168236 34 H 5.155068 6.041621 5.872905 4.756717 3.573799 35 H 6.798205 8.069749 8.394606 7.545756 6.169690 36 H 2.924845 4.245388 5.261186 5.279998 4.283678 37 H 1.084665 2.135833 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326820 9.130215 8.762018 7.500269 6.509148 42 H 11.934115 12.945631 12.796056 11.609970 10.478162 43 H 11.013440 12.183995 12.307537 11.286104 10.016410 44 H 7.009688 8.170462 8.489838 7.732950 6.498092 45 H 5.364843 6.456173 6.741682 6.029219 4.846724 46 H 6.425391 7.411061 7.280358 6.125290 4.893894 47 H 6.780575 7.934238 8.075936 7.110771 5.798516 48 H 7.825676 8.926521 8.915932 7.805363 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718952 2.393299 1.384760 32 H 5.533414 5.463454 6.245027 7.015351 7.070328 33 H 3.044881 3.539228 3.907256 3.884212 3.429555 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742978 4.022197 4.969735 5.021722 4.065981 36 H 7.287377 8.326566 9.605334 10.008502 9.167045 37 H 8.326598 9.166251 10.530218 11.147926 10.474857 38 H 10.060578 10.676116 12.062237 12.863716 12.365139 39 H 8.191973 8.270347 9.572097 10.686433 10.632197 40 H 5.930921 6.198299 7.549125 8.540840 8.353759 41 H 2.150786 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746506 3.990514 4.917607 4.969250 4.035041 45 H 3.457249 4.471188 5.688344 6.113789 5.417552 46 H 3.347462 3.694224 4.800329 5.516630 5.290000 47 H 4.007616 4.731006 5.656727 5.990195 5.435512 48 H 2.667856 3.178194 3.938746 4.281071 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434403 4.966564 4.925384 0.000000 35 H 2.796663 7.125227 4.720290 3.515151 0.000000 36 H 7.805774 8.861832 8.518092 5.285658 5.201920 37 H 9.093334 8.518750 9.255049 5.684097 6.805464 38 H 11.009723 9.277843 10.904908 7.065664 8.938847 39 H 9.467678 7.466495 9.520768 5.037291 8.088514 40 H 7.143567 6.520087 7.581323 2.783039 5.628320 41 H 3.371842 5.124898 4.128245 3.185751 4.516329 42 H 3.388286 7.773749 4.646227 6.937075 6.028481 43 H 2.134549 7.863586 3.942386 6.556769 4.534117 44 H 2.799701 5.165079 2.694310 3.631148 2.580014 45 H 4.099135 4.604476 3.798625 2.526099 3.094585 46 H 4.288498 7.319826 6.177239 2.624050 3.062932 47 H 4.442074 8.545886 6.759354 3.893953 2.514804 48 H 3.111717 7.776601 5.647136 3.725487 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304679 0.000000 38 H 4.709127 2.464188 0.000000 39 H 6.294414 4.960135 4.302289 0.000000 40 H 4.753699 4.298188 4.959725 2.479196 0.000000 41 H 8.257293 8.866640 10.172144 7.449922 5.536329 42 H 11.070712 12.231011 13.937759 11.671638 9.565951 43 H 9.655843 11.097128 13.091952 11.581316 9.260910 44 H 5.955736 7.009167 8.973071 8.261355 6.070391 45 H 4.829086 5.474673 7.277628 6.600971 4.538265 46 H 5.804378 6.861015 8.438271 6.353430 4.009283 47 H 5.388502 6.968861 8.867520 7.527547 5.133068 48 H 6.710700 8.105456 9.918225 8.070877 5.680712 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484837 5.966562 4.506730 0.000000 45 H 4.552400 7.169210 6.066715 1.778070 0.000000 46 H 3.522710 6.479638 6.126796 4.755431 4.377639 47 H 4.895986 6.910679 6.020161 4.915373 4.848564 48 H 3.518278 5.183620 4.622044 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722492 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8918310721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000020 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3310 1987. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3131 1480. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000034 -0.000002974 -0.000001178 2 9 -0.000001144 -0.000001233 -0.000000214 3 9 0.000000842 0.000002947 0.000001108 4 8 0.000000310 0.000001123 0.000000151 5 7 -0.000002501 0.000000585 0.000001001 6 7 -0.000001891 0.000001612 0.000001453 7 7 -0.000003083 0.000002137 0.000001782 8 7 0.000000792 -0.000000983 -0.000000518 9 7 0.000001436 0.000001179 0.000000221 10 6 -0.000002518 0.000002127 0.000001385 11 6 -0.000002130 0.000001359 0.000000974 12 6 -0.000001119 -0.000000088 0.000000168 13 6 0.000000078 -0.000000442 0.000000280 14 6 0.000000547 -0.000001052 -0.000000666 15 6 0.000001788 -0.000001053 -0.000000984 16 6 0.000000306 -0.000001449 -0.000000667 17 6 0.000000233 -0.000002641 -0.000001153 18 6 0.000000421 -0.000001379 -0.000000904 19 6 0.000000631 0.000001055 -0.000000409 20 6 0.000000499 -0.000000906 -0.000000528 21 6 0.000000224 -0.000001430 -0.000000583 22 6 0.000000616 -0.000000976 -0.000000515 23 6 0.000001148 0.000000101 -0.000000026 24 6 0.000001319 0.000000719 0.000000067 25 6 0.000001370 0.000000038 -0.000000223 26 6 0.000000120 0.000000352 0.000000286 27 6 0.000000507 0.000001460 0.000000436 28 6 0.000000728 0.000001860 0.000000203 29 6 0.000000043 0.000001128 0.000000716 30 6 -0.000000459 0.000000087 0.000000049 31 6 -0.000000523 -0.000000194 -0.000000277 32 1 -0.000002855 0.000002897 0.000002035 33 1 -0.000002654 0.000000827 0.000001137 34 1 0.000000491 0.000000478 0.000000094 35 1 0.000000116 -0.000001755 -0.000000731 36 1 0.000000001 -0.000003306 -0.000001363 37 1 -0.000000290 -0.000002241 -0.000000862 38 1 0.000000025 -0.000001255 -0.000000591 39 1 0.000001781 0.000001595 0.000000145 40 1 0.000001504 0.000000576 -0.000000223 41 1 0.000000884 0.000002001 0.000000655 42 1 0.000000157 0.000001511 0.000000591 43 1 -0.000000796 -0.000000462 0.000000075 44 1 -0.000001866 -0.000000915 0.000000197 45 1 -0.000001557 -0.000000640 0.000000190 46 1 0.000002254 -0.000000177 -0.000000697 47 1 0.000002307 -0.000001611 -0.000001294 48 1 0.000001939 -0.000000593 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000539 RMS 0.000000085 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 171 206 DE= -2.00D-11 DEPred=-5.22D-11 R= 3.84D-01 Trust test= 3.84D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00219 0.00331 0.00434 0.00570 0.00667 Eigenvalues --- 0.00764 0.00996 0.01149 0.01570 0.01668 Eigenvalues --- 0.01794 0.01877 0.01966 0.02047 0.02112 Eigenvalues --- 0.02147 0.02154 0.02166 0.02186 0.02204 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02259 Eigenvalues --- 0.02268 0.02282 0.02311 0.02416 0.02482 Eigenvalues --- 0.02503 0.03152 0.03612 0.04515 0.04764 Eigenvalues --- 0.05080 0.05349 0.05537 0.05563 0.05634 Eigenvalues --- 0.05694 0.06064 0.06829 0.07168 0.08057 Eigenvalues --- 0.08427 0.08916 0.09017 0.09559 0.12847 Eigenvalues --- 0.14765 0.15492 0.15816 0.15894 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16087 0.16430 0.17743 0.18235 Eigenvalues --- 0.19320 0.20480 0.21625 0.21974 0.22247 Eigenvalues --- 0.22650 0.22883 0.23062 0.23639 0.23864 Eigenvalues --- 0.24380 0.24538 0.24717 0.24961 0.25030 Eigenvalues --- 0.25164 0.25316 0.25953 0.26521 0.28617 Eigenvalues --- 0.29331 0.30254 0.30833 0.30945 0.32596 Eigenvalues --- 0.33456 0.34170 0.34505 0.34561 0.34646 Eigenvalues --- 0.34723 0.34900 0.35155 0.35326 0.35459 Eigenvalues --- 0.35489 0.35512 0.35556 0.35598 0.35783 Eigenvalues --- 0.35975 0.36031 0.36169 0.37545 0.38400 Eigenvalues --- 0.38719 0.39606 0.41066 0.42529 0.42960 Eigenvalues --- 0.43608 0.43724 0.45643 0.45798 0.45899 Eigenvalues --- 0.46766 0.47196 0.47522 0.47632 0.48038 Eigenvalues --- 0.48179 0.49789 0.50761 0.52077 0.53482 Eigenvalues --- 0.54122 0.54878 0.56052 0.60344 0.63066 Eigenvalues --- 0.66950 0.73695 1.30220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-6.51992665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19114602D-03 Quartic linear search produced a step of -0.40057. Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 -0.00000 0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A21 1.91252 0.00000 -0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 -0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 0.00000 1.93812 A28 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 -0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 0.00000 2.13706 A41 2.15802 -0.00000 -0.00000 0.00000 -0.00000 2.15802 A42 1.92599 0.00000 -0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 0.00000 2.10945 A44 2.24750 0.00000 -0.00000 0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 0.00000 2.08176 A51 2.10522 -0.00000 -0.00000 0.00000 -0.00000 2.10522 A52 2.09821 0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 -0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 -0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 -0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 -0.00000 0.00000 -0.00000 2.10473 A64 2.08370 -0.00000 -0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 0.00000 2.09473 A66 2.10657 -0.00000 -0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 -0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A71 2.10034 0.00000 0.00000 -0.00000 0.00000 2.10034 A72 2.06796 -0.00000 -0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 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-0.00001 3.08473 D10 -0.00745 0.00000 -0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 0.00000 0.00001 -3.07922 D13 0.07109 0.00000 0.00001 0.00000 0.00001 0.07110 D14 -1.57196 0.00000 -0.00001 0.00000 -0.00000 -1.57196 D15 2.57304 -0.00000 -0.00001 0.00000 -0.00001 2.57304 D16 0.52041 -0.00000 -0.00001 -0.00000 -0.00001 0.52040 D17 1.49294 -0.00000 -0.00001 -0.00000 -0.00001 1.49292 D18 -0.64525 -0.00000 -0.00001 -0.00000 -0.00002 -0.64526 D19 -2.69788 -0.00000 -0.00001 -0.00000 -0.00002 -2.69790 D20 -0.00318 0.00000 0.00000 -0.00000 0.00000 -0.00318 D21 3.13164 -0.00000 -0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 -0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 -0.00000 0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13749 0.00000 -0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 -0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 -0.00000 -0.00000 0.00000 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0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00015 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.700958D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947548 6.664978 2 9 0 -2.011437 10.803163 2.889712 3 9 0 2.350517 9.529330 -0.057323 4 8 0 1.107025 8.410692 4.442315 5 7 0 1.134136 11.170776 5.057473 6 7 0 2.182753 10.901529 5.860801 7 7 0 2.701600 12.555779 4.412615 8 7 0 -0.483076 7.355949 6.490681 9 7 0 3.712698 4.224888 12.039295 10 6 0 3.095457 11.756196 5.439170 11 6 0 1.462071 12.153104 4.199046 12 6 0 -0.086758 10.392976 5.137942 13 6 0 -0.044987 9.172827 4.182739 14 6 0 -1.330249 8.307988 4.366147 15 6 0 -1.303595 7.079405 3.446995 16 6 0 -1.463263 7.860873 5.798778 17 6 0 -2.194694 7.255988 8.035860 18 6 0 -0.876002 7.013153 7.769686 19 6 0 2.938080 4.698195 11.320445 20 6 0 0.107470 6.424420 8.696817 21 6 0 -0.142996 6.371964 10.074297 22 6 0 0.779599 5.803746 10.938388 23 6 0 1.975763 5.285693 10.427637 24 6 0 2.242400 5.340191 9.055298 25 6 0 1.310169 5.907498 8.199262 26 6 0 0.061123 9.664454 2.744141 27 6 0 1.175339 9.353116 1.965869 28 6 0 1.265909 9.842402 0.671857 29 6 0 0.286734 10.640926 0.103431 30 6 0 -0.829759 10.957566 0.870869 31 6 0 -0.920163 10.467490 2.162849 32 1 0 4.075909 11.809003 5.890746 33 1 0 0.774344 12.537246 3.458005 34 1 0 0.973662 7.975169 5.303820 35 1 0 -2.195495 8.928287 4.118792 36 1 0 -2.751206 7.051503 8.938423 37 1 0 -1.057090 6.792508 10.479357 38 1 0 0.584390 5.766269 12.004021 39 1 0 3.171387 4.937435 8.667831 40 1 0 1.505808 5.947197 7.133998 41 1 0 1.965632 8.736291 2.373686 42 1 0 0.400111 11.002526 -0.911415 43 1 0 -1.629017 11.578382 0.483639 44 1 0 -0.935047 11.038178 4.903728 45 1 0 -0.171282 10.052964 6.171621 46 1 0 -0.415678 6.478952 3.655587 47 1 0 -2.191471 6.465239 3.611229 48 1 0 -1.283135 7.386036 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660493 4.226026 4.800455 0.000000 5 N 5.455288 3.837833 5.507728 2.827936 0.000000 6 N 5.987649 5.140844 6.077439 3.061628 1.348120 7 N 7.641801 5.253914 5.409528 4.441317 2.188839 8 N 2.555507 5.214034 7.458498 2.799412 4.384332 9 N 9.343823 12.639394 13.278585 9.056743 10.180382 10 C 7.260430 5.786914 5.977065 4.017460 2.082112 11 C 6.584009 3.949931 5.078406 3.767080 1.345142 12 C 4.072466 2.987838 5.803187 2.416292 1.449838 13 C 4.022174 2.863012 4.882997 1.405475 2.479373 14 C 2.842632 2.978217 5.882755 2.440626 3.840141 15 C 3.723287 3.831185 5.624492 2.928152 5.027474 16 C 1.734116 4.173755 7.184887 2.957816 4.272175 17 C 1.716956 6.252909 9.556497 5.014804 5.939483 18 C 2.539531 6.282318 8.831967 4.117877 5.355612 19 C 8.188709 11.525867 12.374923 8.027707 9.185496 20 C 3.984514 7.575330 9.555454 4.800539 6.068506 21 C 4.696658 8.645510 10.901206 6.118675 7.058908 22 C 6.071681 9.877511 11.715521 7.007307 7.969684 23 C 6.755360 10.156797 11.317388 6.807672 8.011317 24 C 6.293536 9.271119 10.029977 5.656560 7.155877 25 C 4.977569 7.949335 9.075858 4.519060 6.132204 26 C 5.240832 2.369252 3.620467 2.355764 2.961734 27 C 6.417434 3.621003 2.346359 2.650587 3.586587 28 C 7.575752 4.072216 1.343909 4.036259 4.584274 29 C 7.801874 3.615422 2.349614 4.946992 5.053846 30 C 6.868975 2.344341 3.607707 4.795093 4.629254 31 C 5.549111 1.353472 4.062838 3.679113 3.618509 32 H 8.065800 6.861027 6.599501 4.739277 3.123412 33 H 6.731870 3.330252 4.887680 4.255349 2.134242 34 H 4.165474 4.768258 5.749174 0.974504 3.209104 35 H 2.834439 2.249371 6.202210 3.358453 4.122660 36 H 2.452820 7.156053 10.634409 6.078513 6.864842 37 H 4.417722 8.637062 11.407173 6.614211 7.305308 38 H 6.771090 10.732159 12.757580 8.027797 8.818472 39 H 7.120636 9.729084 9.893818 5.846374 7.485961 40 H 4.918539 7.346113 8.078386 3.670558 5.633460 41 H 6.582489 4.511688 2.585894 2.263283 3.717636 42 H 8.834332 4.505982 2.589182 5.989971 6.016205 43 H 7.291881 2.556638 4.508652 5.761189 5.359208 44 H 4.094724 2.295672 6.138695 3.359559 2.079119 45 H 3.531305 3.836651 6.740431 2.705851 2.048157 46 H 4.207409 4.672453 5.544578 2.582476 5.136188 47 H 3.481084 4.401202 6.593678 3.918618 5.940822 48 H 4.619251 3.528194 4.881576 3.307363 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441952 0.000000 9 N 9.224536 11.339855 7.628577 0.000000 10 C 1.319566 1.359512 5.768340 10.033107 0.000000 11 C 2.201648 1.320678 5.661086 11.375036 2.088874 12 C 2.435536 3.602604 3.348209 10.005491 3.474997 13 C 3.281331 4.363593 2.969776 10.016376 4.256149 14 C 4.615369 5.856765 2.477443 10.048891 5.712127 15 C 5.708741 6.853078 3.164452 10.350802 6.722559 16 C 4.747934 6.427260 1.301709 8.885663 6.007062 17 C 6.097778 8.073994 2.308075 7.753215 7.414875 18 C 5.302763 7.402017 1.381215 6.860041 6.610616 19 C 8.298168 10.464973 6.488034 1.157928 9.188555 20 C 5.691598 7.916909 2.466481 5.385886 6.925905 21 C 6.609056 8.853583 3.731780 4.830894 7.807812 22 C 7.330629 9.584871 4.877067 3.508256 8.428301 23 C 7.241302 9.463692 5.082467 2.596092 8.246570 24 C 6.413802 8.592443 4.250736 3.508549 7.414122 25 C 5.583024 7.776530 2.869318 4.832098 6.709145 26 C 3.968027 4.256252 4.434175 11.372017 4.565715 27 C 4.310796 4.309651 5.216602 11.584940 4.639555 28 C 5.374708 4.839100 6.565067 12.913632 5.453176 29 C 6.067133 5.297858 7.223617 13.977397 6.132117 30 C 5.829047 5.250594 6.683870 13.809294 6.075731 31 C 4.846785 4.747585 5.348164 12.568917 5.340435 32 H 2.099629 2.152039 6.401090 9.770127 1.080738 33 H 3.229956 2.150800 6.133846 12.303161 3.150019 34 H 3.214921 4.976143 1.978423 8.181293 4.337799 35 H 5.108556 6.101358 3.321217 10.943632 6.142853 36 H 6.974124 8.972908 3.350902 7.706311 8.280240 37 H 6.979377 9.173243 4.068968 5.637105 8.202763 38 H 8.164852 10.402378 5.836393 3.487609 9.234822 39 H 6.665376 8.738806 4.893290 3.488196 7.544900 40 H 5.159912 7.246323 2.520733 5.647889 6.256508 41 H 4.110398 4.391738 4.985094 10.808747 4.448992 42 H 7.003636 6.004560 8.298708 14.987678 6.939946 43 H 6.625828 5.928439 7.431465 14.701734 6.849055 44 H 3.264252 3.971083 4.035035 10.905905 4.128826 45 H 2.521539 4.196622 2.733662 9.136815 3.756204 46 H 5.583369 6.871560 2.968404 9.613056 6.584721 47 H 6.623828 7.853600 3.464567 10.531415 7.699819 48 H 6.029625 6.830792 4.169450 11.308844 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339692 1.550136 0.000000 14 C 4.754986 2.547374 1.559963 0.000000 15 C 5.827257 3.914046 2.551046 1.534591 0.000000 16 C 5.435069 2.956860 2.518793 1.506664 2.483359 17 C 7.216289 4.762564 4.810620 3.914174 4.677919 18 C 6.680955 4.355707 4.268603 3.669743 4.344294 19 C 10.414826 8.933282 8.936883 8.922528 9.254901 20 C 7.408287 5.334112 5.287144 4.936554 5.475468 21 C 8.397404 6.367048 6.524178 6.143348 6.765249 22 C 9.284334 7.446931 7.594041 7.342822 7.879593 23 C 9.285503 7.636701 7.628368 7.536951 7.918393 24 C 8.402850 6.804506 6.607804 6.599983 6.859447 25 C 7.418383 5.607370 5.350821 5.237073 5.548800 26 C 3.205118 2.506571 1.523981 2.531170 3.006483 27 C 3.592942 3.568788 2.536969 3.623755 3.675406 28 C 4.221242 4.698804 3.806976 4.768883 4.683791 29 C 4.521300 5.054431 4.348114 5.121326 5.137411 30 C 4.214090 4.367920 3.843128 4.414490 4.679859 31 C 3.558431 3.090517 2.553828 3.112257 3.643511 32 H 3.132475 4.460901 5.181553 6.618765 7.568360 33 H 1.081515 2.856848 3.537775 4.810474 5.840033 34 H 4.349048 2.645336 1.931025 2.509583 3.071822 35 H 4.876851 2.762382 2.165312 1.092980 2.159899 36 H 8.138779 5.719123 5.868575 4.950108 5.679097 37 H 8.632756 6.514263 6.807178 6.304175 7.042528 38 H 10.123222 8.306618 8.554135 8.274255 8.860673 39 H 8.657811 7.269013 6.956987 7.080242 7.202127 40 H 6.865067 5.126935 4.638921 4.612760 4.771649 41 H 3.906421 3.820737 2.739676 3.875072 3.819046 42 H 5.344941 6.099452 5.431050 6.173115 6.106490 43 H 4.867173 5.044431 4.688196 5.085136 5.397052 44 H 2.736021 1.091208 2.188964 2.810536 4.234358 45 H 3.312021 1.091441 2.178587 2.765480 4.189007 46 H 6.001441 4.198232 2.769886 2.164881 1.091995 47 H 6.785699 4.710392 3.502150 2.169638 1.092015 48 H 5.788083 4.239787 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487238 3.722135 1.400448 26 C 3.861019 6.236322 5.758794 10.319574 6.777486 27 C 4.886738 7.252576 6.585417 10.596398 7.417767 28 C 6.136788 8.537790 7.935465 11.943678 8.799123 29 C 6.574813 8.974337 8.560616 12.967925 9.573784 30 C 5.854496 8.179353 7.946962 12.750293 9.092484 31 C 4.506595 6.813988 6.585667 11.490534 7.752108 32 H 6.802839 8.040641 7.145069 9.018862 7.253707 33 H 5.688108 7.593657 7.199294 11.311518 8.078150 34 H 2.489308 4.244967 3.229122 7.127221 3.829822 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734892 2.724664 4.588568 2.160818 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879617 4.636446 2.673580 3.405811 40 H 3.776288 4.027406 2.685774 4.597581 2.150696 41 H 4.924931 7.180518 6.337264 9.863893 6.984233 42 H 7.639950 10.041080 9.638728 13.993008 10.647197 43 H 6.488301 8.720041 8.631038 13.624673 9.850634 44 H 3.342962 5.069706 4.941459 9.816860 6.063095 45 H 2.571671 3.923348 3.505837 8.053079 4.429520 46 H 2.756884 4.791187 4.174096 8.553878 5.068595 47 H 2.695080 4.494737 4.395843 9.426917 5.581219 48 H 3.437677 5.711747 5.399165 10.229297 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038242 9.086636 9.048508 7.955371 6.740414 27 C 8.739100 9.657160 9.422639 8.215972 7.123598 28 C 10.121009 11.043047 10.790863 9.565852 8.493954 29 C 10.854808 11.875922 11.752470 10.585761 9.433729 30 C 10.305458 11.423959 11.461802 10.391243 9.153569 31 C 8.942501 10.082152 10.175663 9.154062 7.887090 32 H 8.053735 8.509257 8.218732 7.431128 6.914212 33 H 9.089969 10.064600 10.129373 9.234852 8.168243 34 H 5.155060 6.041614 5.872902 4.756721 3.573805 35 H 6.798204 8.069748 8.394606 7.545757 6.169691 36 H 2.924849 4.245391 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326810 9.130204 8.762012 7.500270 6.509151 42 H 11.934108 12.945623 12.796052 11.609971 10.478165 43 H 11.013435 12.183991 12.307536 11.286108 10.016415 44 H 7.009684 8.170459 8.489844 7.732965 6.498108 45 H 5.364834 6.456168 6.741687 6.029236 4.846743 46 H 6.425390 7.411058 7.280351 6.125278 4.893883 47 H 6.780575 7.934236 8.075926 7.110755 5.798501 48 H 7.825675 8.926518 8.915926 7.805355 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533418 5.463455 6.245031 7.015358 7.070338 33 H 3.044868 3.539203 3.907230 3.884193 3.429549 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065982 36 H 7.287375 8.326565 9.605334 10.008502 9.167044 37 H 8.326586 9.166239 10.530206 11.147915 10.474847 38 H 10.060568 10.676104 12.062225 12.863705 12.365130 39 H 8.191981 8.270353 9.572102 10.686438 10.632204 40 H 5.930932 6.198310 7.549135 8.540849 8.353769 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035038 45 H 3.457249 4.471188 5.688344 6.113788 5.417551 46 H 3.347462 3.694225 4.800331 5.516632 5.290000 47 H 4.007618 4.731010 5.656732 5.990201 5.435516 48 H 2.667858 3.178198 3.938752 4.281076 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376331 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966558 4.925374 0.000000 35 H 2.796664 7.125226 4.720293 3.515150 0.000000 36 H 7.805772 8.861807 8.518090 5.285654 5.201920 37 H 9.093324 8.518700 9.255028 5.684085 6.805462 38 H 11.009715 9.277794 10.904889 7.065654 8.938846 39 H 9.467686 7.466512 9.520779 5.037300 8.088515 40 H 7.143578 6.520112 7.581340 2.783056 5.628322 41 H 3.371842 5.124894 4.128217 3.185750 4.516330 42 H 3.388286 7.773756 4.646208 6.937074 6.028483 43 H 2.134549 7.863597 3.942387 6.556769 4.534119 44 H 2.799701 5.165080 2.694316 3.631152 2.580018 45 H 4.099134 4.604475 3.798628 2.526106 3.094583 46 H 4.288498 7.319817 6.177226 2.624043 3.062932 47 H 4.442077 8.545880 6.759350 3.893947 2.514805 48 H 3.111719 7.776601 5.647128 3.725484 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304688 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753694 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866626 10.172130 7.449927 5.536340 42 H 11.070712 12.231000 13.937748 11.671643 9.565960 43 H 9.655843 11.097120 13.091945 11.581323 9.260920 44 H 5.955734 7.009154 8.973063 8.261376 6.070417 45 H 4.829075 5.474653 7.277616 6.600996 4.538295 46 H 5.804383 6.861018 8.438270 6.353416 4.009266 47 H 5.388507 6.968867 8.867521 7.527526 5.133045 48 H 6.710703 8.105457 9.918224 8.070867 5.680701 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966557 4.506728 0.000000 45 H 4.552400 7.169208 6.066714 1.778070 0.000000 46 H 3.522711 6.479641 6.126796 4.755433 4.377639 47 H 4.895989 6.910686 6.020166 4.915376 4.848561 48 H 3.518283 5.183626 4.622047 4.442281 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923584166 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000008 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 225. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2412 570. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000113 -0.000003049 -0.000001224 2 9 -0.000000959 -0.000001312 -0.000000317 3 9 0.000001016 0.000002893 0.000000900 4 8 0.000000377 0.000000846 0.000000274 5 7 -0.000001957 0.000000769 0.000000758 6 7 -0.000002098 0.000001408 0.000001131 7 7 -0.000003095 0.000002282 0.000001672 8 7 0.000000743 -0.000000787 -0.000000664 9 7 0.000001309 0.000001226 0.000000177 10 6 -0.000002504 0.000002090 0.000001704 11 6 -0.000002627 0.000001179 0.000001273 12 6 -0.000001264 -0.000000181 0.000000282 13 6 -0.000000135 -0.000000103 0.000000039 14 6 0.000000585 -0.000001041 -0.000000611 15 6 0.000001749 -0.000000898 -0.000000900 16 6 0.000000288 -0.000001530 -0.000000762 17 6 0.000000063 -0.000002570 -0.000001091 18 6 0.000000381 -0.000001549 -0.000000727 19 6 0.000000987 0.000000870 -0.000000148 20 6 0.000000608 -0.000000907 -0.000000479 21 6 0.000000141 -0.000001483 -0.000000574 22 6 0.000000342 -0.000000881 -0.000000501 23 6 0.000001113 0.000000117 -0.000000092 24 6 0.000001356 0.000000754 -0.000000080 25 6 0.000001362 0.000000163 -0.000000303 26 6 0.000000064 0.000000434 0.000000032 27 6 0.000000393 0.000001464 0.000000578 28 6 0.000000630 0.000001791 0.000000599 29 6 0.000000049 0.000001214 0.000000426 30 6 -0.000000495 0.000000101 0.000000264 31 6 -0.000000453 -0.000000301 0.000000034 32 1 -0.000002756 0.000002938 0.000002021 33 1 -0.000002530 0.000000839 0.000001122 34 1 0.000000537 0.000000579 0.000000074 35 1 0.000000161 -0.000001760 -0.000000727 36 1 0.000000051 -0.000003313 -0.000001365 37 1 -0.000000272 -0.000002295 -0.000000871 38 1 0.000000021 -0.000001305 -0.000000540 39 1 0.000001841 0.000001598 0.000000125 40 1 0.000001531 0.000000592 -0.000000212 41 1 0.000000846 0.000002028 0.000000596 42 1 0.000000136 0.000001506 0.000000557 43 1 -0.000000822 -0.000000446 0.000000038 44 1 -0.000001858 -0.000000950 0.000000164 45 1 -0.000001507 -0.000000568 0.000000189 46 1 0.000002275 -0.000000203 -0.000000711 47 1 0.000002305 -0.000001621 -0.000001323 48 1 0.000001960 -0.000000629 -0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000054 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= 9.09D-13 DEPred=-7.70D-12 R=-1.18D-01 Trust test=-1.18D-01 RLast= 5.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00219 0.00331 0.00434 0.00570 0.00667 Eigenvalues --- 0.00764 0.00996 0.01149 0.01570 0.01668 Eigenvalues --- 0.01794 0.01877 0.01966 0.02047 0.02112 Eigenvalues --- 0.02147 0.02154 0.02166 0.02186 0.02204 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02259 Eigenvalues --- 0.02268 0.02282 0.02311 0.02416 0.02482 Eigenvalues --- 0.02503 0.03152 0.03612 0.04515 0.04764 Eigenvalues --- 0.05080 0.05349 0.05537 0.05563 0.05634 Eigenvalues --- 0.05694 0.06064 0.06829 0.07168 0.08057 Eigenvalues --- 0.08427 0.08916 0.09017 0.09559 0.12847 Eigenvalues --- 0.14765 0.15492 0.15816 0.15894 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16087 0.16430 0.17743 0.18235 Eigenvalues --- 0.19320 0.20480 0.21625 0.21974 0.22247 Eigenvalues --- 0.22650 0.22883 0.23062 0.23639 0.23864 Eigenvalues --- 0.24380 0.24538 0.24717 0.24961 0.25030 Eigenvalues --- 0.25164 0.25316 0.25953 0.26521 0.28617 Eigenvalues --- 0.29331 0.30254 0.30833 0.30945 0.32596 Eigenvalues --- 0.33456 0.34170 0.34505 0.34561 0.34646 Eigenvalues --- 0.34723 0.34900 0.35155 0.35326 0.35459 Eigenvalues --- 0.35489 0.35512 0.35556 0.35598 0.35783 Eigenvalues --- 0.35975 0.36031 0.36169 0.37545 0.38400 Eigenvalues --- 0.38719 0.39606 0.41066 0.42529 0.42960 Eigenvalues --- 0.43608 0.43724 0.45643 0.45798 0.45899 Eigenvalues --- 0.46766 0.47196 0.47522 0.47632 0.48038 Eigenvalues --- 0.48179 0.49789 0.50761 0.52077 0.53482 Eigenvalues --- 0.54122 0.54878 0.56052 0.60344 0.63066 Eigenvalues --- 0.66950 0.73695 1.30220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.62507565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19114602D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 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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=-2.064337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947524 6.664971 2 9 0 -2.011428 10.803174 2.889721 3 9 0 2.350508 9.529315 -0.057330 4 8 0 1.107022 8.410678 4.442310 5 7 0 1.134151 11.170769 5.057467 6 7 0 2.182778 10.901512 5.860778 7 7 0 2.701603 12.555785 4.412610 8 7 0 -0.483076 7.355958 6.490685 9 7 0 3.712699 4.224904 12.039304 10 6 0 3.095475 11.756188 5.439149 11 6 0 1.462073 12.153111 4.199050 12 6 0 -0.086745 10.392971 5.137944 13 6 0 -0.044985 9.172824 4.182739 14 6 0 -1.330253 8.307994 4.366150 15 6 0 -1.303613 7.079413 3.446993 16 6 0 -1.463266 7.860873 5.798780 17 6 0 -2.194702 7.255966 8.035854 18 6 0 -0.876006 7.013149 7.769687 19 6 0 2.938081 4.698209 11.320453 20 6 0 0.107468 6.424422 8.696820 21 6 0 -0.143014 6.371936 10.074295 22 6 0 0.779582 5.803722 10.938388 23 6 0 1.975763 5.285704 10.427643 24 6 0 2.242417 5.340233 9.055309 25 6 0 1.310185 5.907535 8.199271 26 6 0 0.061125 9.664452 2.744142 27 6 0 1.175336 9.353107 1.965866 28 6 0 1.265905 9.842393 0.671854 29 6 0 0.286733 10.640923 0.103432 30 6 0 -0.829755 10.957570 0.870874 31 6 0 -0.920158 10.467495 2.162854 32 1 0 4.075932 11.808990 5.890713 33 1 0 0.774336 12.537262 3.458023 34 1 0 0.973662 7.975164 5.303820 35 1 0 -2.195495 8.928301 4.118800 36 1 0 -2.751217 7.051470 8.938413 37 1 0 -1.057123 6.792452 10.479352 38 1 0 0.584359 5.766221 12.004018 39 1 0 3.171417 4.937503 8.667846 40 1 0 1.505837 5.947258 7.134010 41 1 0 1.965627 8.736277 2.373680 42 1 0 0.400107 11.002522 -0.911415 43 1 0 -1.629011 11.578391 0.483647 44 1 0 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6.252916 9.556500 5.014808 5.939506 18 C 2.539531 6.282318 8.831969 4.117878 5.355620 19 C 8.188709 11.525861 12.374925 8.027706 9.185488 20 C 3.984514 7.575327 9.555455 4.800539 6.068507 21 C 4.696658 8.645516 10.901217 6.118686 7.058932 22 C 6.071680 9.877514 11.715531 7.007316 7.969702 23 C 6.755361 10.156792 11.317390 6.807671 8.011310 24 C 6.293537 9.271105 10.029969 5.656547 7.155847 25 C 4.977570 7.949321 9.075848 4.519044 6.132173 26 C 5.240839 2.369252 3.620467 2.355764 2.961731 27 C 6.417439 3.621003 2.346359 2.650587 3.586584 28 C 7.575755 4.072216 1.343909 4.036259 4.584270 29 C 7.801878 3.615422 2.349614 4.946992 5.053842 30 C 6.868981 2.344341 3.607707 4.795093 4.629248 31 C 5.549120 1.353472 4.062838 3.679113 3.618503 32 H 8.065836 6.861018 6.599487 4.739286 3.123412 33 H 6.731886 3.330241 4.887717 4.255372 2.134242 34 H 4.165481 4.768257 5.749176 0.974504 3.209102 35 H 2.834441 2.249370 6.202211 3.358453 4.122657 36 H 2.452819 7.156062 10.634411 6.078519 6.864871 37 H 4.417722 8.637076 11.407192 6.614231 7.305353 38 H 6.771089 10.732167 12.757597 8.027812 8.818502 39 H 7.120637 9.729064 9.893802 5.846352 7.485913 40 H 4.918541 7.346091 8.078365 3.670524 5.633405 41 H 6.582492 4.511687 2.585894 2.263283 3.717636 42 H 8.834336 4.505982 2.589182 5.989971 6.016201 43 H 7.291888 2.556638 4.508652 5.761188 5.359202 44 H 4.094746 2.295672 6.138698 3.359560 2.079118 45 H 3.531338 3.836653 6.740429 2.705850 2.048157 46 H 4.207392 4.672449 5.544577 2.582478 5.136192 47 H 3.481059 4.401197 6.593676 3.918619 5.940823 48 H 4.619238 3.528189 4.881574 3.307363 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441954 0.000000 9 N 9.224530 11.339857 7.628578 0.000000 10 C 1.319566 1.359512 5.768343 10.033108 0.000000 11 C 2.201648 1.320678 5.661084 11.375033 2.088874 12 C 2.435537 3.602604 3.348199 10.005478 3.474997 13 C 3.281327 4.363600 2.969772 10.016373 4.256151 14 C 4.615370 5.856769 2.477444 10.048894 5.712131 15 C 5.708741 6.853088 3.164462 10.350817 6.722565 16 C 4.747944 6.427270 1.301708 8.885664 6.007073 17 C 6.097811 8.074019 2.308075 7.753215 7.414907 18 C 5.302779 7.402030 1.381215 6.860041 6.610634 19 C 8.298163 10.464975 6.488035 1.157928 9.188557 20 C 5.691606 7.916918 2.466481 5.385886 6.925917 21 C 6.609093 8.853616 3.731783 4.830893 7.807853 22 C 7.330659 9.584900 4.877069 3.508256 8.428336 23 C 7.241299 9.463696 5.082467 2.596092 8.246574 24 C 6.413768 8.592421 4.250736 3.508549 7.414095 25 C 5.582990 7.776507 2.869317 4.832099 6.709118 26 C 3.968016 4.256256 4.434173 11.372015 4.565710 27 C 4.310782 4.309663 5.216601 11.584940 4.639551 28 C 5.374692 4.839109 6.565066 12.913633 5.453168 29 C 6.067119 5.297859 7.223615 13.977396 6.132106 30 C 5.829035 5.250588 6.683867 13.809291 6.075719 31 C 4.846775 4.747580 5.348161 12.568913 5.340426 32 H 2.099629 2.152039 6.401095 9.770132 1.080738 33 H 3.229956 2.150799 6.133843 12.303156 3.150019 34 H 3.214915 4.976155 1.978422 8.181291 4.337804 35 H 5.108554 6.101355 3.321216 10.943632 6.142852 36 H 6.974165 8.972938 3.350902 7.706310 8.280279 37 H 6.979439 9.173297 4.068971 5.637105 8.202828 38 H 8.164898 10.402421 5.836396 3.487608 9.234874 39 H 6.665316 8.738762 4.893288 3.488197 7.544847 40 H 5.159846 7.246275 2.520730 5.647889 6.256450 41 H 4.110384 4.391758 4.985094 10.808749 4.448991 42 H 7.003621 6.004560 8.298707 14.987678 6.939934 43 H 6.625816 5.928429 7.431461 14.701730 6.849042 44 H 3.264253 3.971078 4.035022 10.905889 4.128825 45 H 2.521543 4.196620 2.733650 9.136797 3.756206 46 H 5.583371 6.871577 2.968416 9.613076 6.584732 47 H 6.623829 7.853608 3.464581 10.531436 7.699825 48 H 6.029620 6.830799 4.169459 11.308859 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827264 3.914045 2.551046 1.534591 0.000000 16 C 5.435075 2.956862 2.518794 1.506664 2.483359 17 C 7.216307 4.762580 4.810626 3.914174 4.677912 18 C 6.680962 4.355708 4.268604 3.669744 4.344297 19 C 10.414823 8.933269 8.936880 8.922530 9.254916 20 C 7.408289 5.334106 5.287143 4.936555 5.475476 21 C 8.397428 6.367060 6.524188 6.143352 6.765253 22 C 9.284353 7.446938 7.594047 7.342826 7.879599 23 C 9.285501 7.636690 7.628365 7.536953 7.918407 24 C 8.402827 6.804477 6.607791 6.599984 6.859467 25 C 7.418359 5.607341 5.350806 5.237072 5.548818 26 C 3.205127 2.506571 1.523981 2.531170 3.006482 27 C 3.592959 3.568788 2.536968 3.623755 3.675405 28 C 4.221257 4.698804 3.806976 4.768882 4.683788 29 C 4.521308 5.054432 4.348114 5.121325 5.137407 30 C 4.214089 4.367920 3.843128 4.414489 4.679854 31 C 3.558430 3.090517 2.553828 3.112256 3.643507 32 H 3.132476 4.460902 5.181554 6.618769 7.568366 33 H 1.081515 2.856847 3.537788 4.810478 5.840043 34 H 4.349058 2.645330 1.931024 2.509586 3.071833 35 H 4.876847 2.762380 2.165311 1.092980 2.159899 36 H 8.138802 5.719143 5.868583 4.950108 5.679087 37 H 8.632798 6.514292 6.807197 6.304181 7.042526 38 H 10.123254 8.306634 8.554147 8.274259 8.860676 39 H 8.657770 7.268972 6.956965 7.080242 7.202151 40 H 6.865021 5.126886 4.638893 4.612757 4.771675 41 H 3.906443 3.820736 2.739677 3.875073 3.819048 42 H 5.344949 6.099453 5.431050 6.173113 6.106485 43 H 4.867168 5.044432 4.688195 5.085134 5.397046 44 H 2.736014 1.091208 2.188963 2.810532 4.234354 45 H 3.312018 1.091441 2.178588 2.765482 4.189009 46 H 6.001456 4.198233 2.769887 2.164881 1.091995 47 H 6.785705 4.710391 3.502150 2.169638 1.092015 48 H 5.788090 4.239785 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737130 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227959 0.000000 21 C 4.715934 3.024264 2.501930 3.721212 1.401048 22 C 5.973090 4.402281 3.774170 2.455046 2.421081 23 C 6.315441 5.195707 4.263964 1.438164 2.789795 24 C 5.539919 4.939368 3.765108 2.454999 2.421155 25 C 4.155709 3.758884 2.487239 3.722136 1.400448 26 C 3.861020 6.236327 5.758795 10.319572 6.777486 27 C 4.886738 7.252580 6.585418 10.596398 7.417767 28 C 6.136787 8.537792 7.935466 11.943678 8.799123 29 C 6.574813 8.974340 8.560617 12.967924 9.573783 30 C 5.854496 8.179358 7.946962 12.750290 9.092483 31 C 4.506595 6.813994 6.585668 11.490530 7.752106 32 H 6.802852 8.040678 7.145091 9.018869 7.253724 33 H 5.688112 7.593669 7.199298 11.311514 8.078150 34 H 2.489311 4.244972 3.229124 7.127219 3.829822 35 H 2.120823 4.259110 4.328721 9.803626 5.703622 36 H 3.488731 1.079879 2.209934 6.601520 2.936603 37 H 4.818115 2.734888 2.724664 4.588568 2.160819 38 H 6.861874 5.068417 4.649415 2.673558 3.405615 39 H 6.185299 5.879619 4.636446 2.673581 3.405811 40 H 3.776286 4.027410 2.685775 4.597581 2.150696 41 H 4.924932 7.180521 6.337266 9.863895 6.984234 42 H 7.639950 10.041083 9.638728 13.993008 10.647197 43 H 6.488301 8.720046 8.631038 13.624669 9.850632 44 H 3.342960 5.069718 4.941456 9.816845 6.063086 45 H 2.571677 3.923370 3.505840 8.053062 4.429513 46 H 2.756883 4.791179 4.174100 8.553897 5.068606 47 H 2.695079 4.494725 4.395848 9.426937 5.581231 48 H 3.437677 5.711741 5.399169 10.229312 6.520992 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038251 9.086643 9.048506 7.955359 6.740401 27 C 8.739111 9.657169 9.422638 8.215961 7.123586 28 C 10.121019 11.043056 10.790863 9.565842 8.493943 29 C 10.854817 11.875929 11.752469 10.585751 9.433718 30 C 10.305466 11.423964 11.461799 10.391232 9.153557 31 C 8.942509 10.082157 10.175660 9.154050 7.887077 32 H 8.053784 8.509301 8.218741 7.431101 6.914186 33 H 9.089985 10.064614 10.129369 9.234831 8.168221 34 H 5.155070 6.041621 5.872901 4.756708 3.573790 35 H 6.798205 8.069749 8.394605 7.545754 6.169688 36 H 2.924845 4.245388 5.261186 5.279999 4.283679 37 H 1.084665 2.135833 3.386939 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326822 9.130215 8.762014 7.500260 6.509140 42 H 11.934117 12.945631 12.796051 11.609962 10.478155 43 H 11.013442 12.183995 12.307533 11.286096 10.016403 44 H 7.009691 8.170461 8.489830 7.732936 6.498078 45 H 5.364847 6.456173 6.741672 6.029203 4.846708 46 H 6.425395 7.411067 7.280368 6.125302 4.893906 47 H 6.780577 7.934242 8.075945 7.110785 5.798530 48 H 7.825679 8.926525 8.915939 7.805372 6.523544 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393300 1.384760 32 H 5.533411 5.463447 6.245018 7.015343 7.070323 33 H 3.044887 3.539234 3.907262 3.884217 3.429559 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742979 4.022199 4.969737 5.021724 4.065981 36 H 7.287381 8.326569 9.605337 10.008506 9.167050 37 H 8.326604 9.166257 10.530223 11.147932 10.474863 38 H 10.060581 10.676118 12.062239 12.863718 12.365141 39 H 8.191961 8.270334 9.572084 10.686421 10.632185 40 H 5.930908 6.198286 7.549113 8.540828 8.353748 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746506 3.990513 4.917605 4.969249 4.035041 45 H 3.457249 4.471187 5.688343 6.113788 5.417552 46 H 3.347461 3.694225 4.800329 5.516628 5.289996 47 H 4.007616 4.731009 5.656729 5.990196 5.435510 48 H 2.667856 3.178197 3.938749 4.281071 3.911005 31 32 33 34 35 31 C 0.000000 32 H 6.376320 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966563 4.925387 0.000000 35 H 2.796664 7.125226 4.720288 3.515152 0.000000 36 H 7.805779 8.861853 8.518104 5.285660 5.201921 37 H 9.093340 8.518774 9.255060 5.684103 6.805465 38 H 11.009725 9.277857 10.904912 7.065666 8.938847 39 H 9.467667 7.466455 9.520745 5.037279 8.088512 40 H 7.143556 6.520052 7.581301 2.783022 5.628318 41 H 3.371842 5.124888 4.128251 3.185751 4.516332 42 H 3.388286 7.773739 4.646231 6.937075 6.028483 43 H 2.134549 7.863582 3.942388 6.556769 4.534118 44 H 2.799702 5.165079 2.694306 3.631146 2.580012 45 H 4.099136 4.604478 3.798624 2.526097 3.094584 46 H 4.288495 7.319828 6.177243 2.624056 3.062932 47 H 4.442072 8.545887 6.759355 3.893958 2.514804 48 H 3.111713 7.776601 5.647139 3.725492 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304678 0.000000 38 H 4.709127 2.464188 0.000000 39 H 6.294415 4.960135 4.302288 0.000000 40 H 4.753700 4.298188 4.959725 2.479196 0.000000 41 H 8.257294 8.866645 10.172146 7.449909 5.536315 42 H 11.070716 12.231017 13.937762 11.671626 9.565940 43 H 9.655849 11.097134 13.091955 11.581304 9.260900 44 H 5.955750 7.009177 8.973074 8.261335 6.070371 45 H 4.829102 5.474685 7.277631 6.600949 4.538241 46 H 5.804371 6.861017 8.438276 6.353446 4.009299 47 H 5.388491 6.968858 8.867521 7.527565 5.133087 48 H 6.710694 8.105456 9.918228 8.070889 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966561 4.506731 0.000000 45 H 4.552397 7.169209 6.066716 1.778070 0.000000 46 H 3.522713 6.479636 6.126791 4.755431 4.377641 47 H 4.895991 6.910679 6.020158 4.915371 4.848565 48 H 3.518284 5.183620 4.622040 4.442277 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919152869 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000001 -0.000010 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2041. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2356 2240. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000060 -0.000002852 -0.000001210 2 9 -0.000001181 -0.000001262 -0.000000209 3 9 0.000000849 0.000002928 0.000001090 4 8 0.000000378 0.000001102 0.000000162 5 7 -0.000002733 0.000000442 0.000001042 6 7 -0.000001760 0.000001640 0.000001634 7 7 -0.000003014 0.000001968 0.000001891 8 7 0.000000702 -0.000001083 -0.000000399 9 7 0.000001391 0.000001207 0.000000220 10 6 -0.000002651 0.000002298 0.000001216 11 6 -0.000001829 0.000001512 0.000000882 12 6 -0.000001209 -0.000000198 0.000000192 13 6 0.000000081 -0.000000492 0.000000298 14 6 0.000000538 -0.000001035 -0.000000598 15 6 0.000001787 -0.000001017 -0.000000982 16 6 0.000000314 -0.000001456 -0.000000666 17 6 0.000000371 -0.000002651 -0.000001171 18 6 0.000000477 -0.000001447 -0.000000903 19 6 0.000000977 0.000000838 -0.000000156 20 6 0.000000475 -0.000000865 -0.000000577 21 6 0.000000241 -0.000001383 -0.000000654 22 6 0.000000404 -0.000000840 -0.000000428 23 6 0.000000993 0.000000183 -0.000000035 24 6 0.000001330 0.000000714 -0.000000249 25 6 0.000001296 0.000000043 -0.000000269 26 6 0.000000047 0.000000336 0.000000320 27 6 0.000000605 0.000001454 0.000000399 28 6 0.000000669 0.000001966 0.000000188 29 6 0.000000023 0.000001110 0.000000730 30 6 -0.000000375 0.000000088 0.000000008 31 6 -0.000000508 -0.000000105 -0.000000335 32 1 -0.000002914 0.000002886 0.000002031 33 1 -0.000002728 0.000000824 0.000001047 34 1 0.000000441 0.000000507 0.000000072 35 1 0.000000130 -0.000001772 -0.000000741 36 1 -0.000000002 -0.000003283 -0.000001336 37 1 -0.000000272 -0.000002212 -0.000000842 38 1 0.000000052 -0.000001220 -0.000000553 39 1 0.000001821 0.000001515 0.000000126 40 1 0.000001501 0.000000515 -0.000000172 41 1 0.000000884 0.000001986 0.000000668 42 1 0.000000142 0.000001496 0.000000619 43 1 -0.000000800 -0.000000484 0.000000075 44 1 -0.000001885 -0.000000882 0.000000183 45 1 -0.000001543 -0.000000636 0.000000204 46 1 0.000002280 -0.000000186 -0.000000693 47 1 0.000002328 -0.000001603 -0.000001306 48 1 0.000001940 -0.000000593 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003283 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000502 RMS 0.000000132 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 171 208 DE= -3.91D-11 DEPred=-2.06D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00219 0.00339 0.00428 0.00602 0.00755 Eigenvalues --- 0.00761 0.01027 0.01153 0.01603 0.01668 Eigenvalues --- 0.01794 0.01880 0.01971 0.02051 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02204 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02259 Eigenvalues --- 0.02269 0.02282 0.02313 0.02428 0.02485 Eigenvalues --- 0.02510 0.03154 0.03614 0.04515 0.04764 Eigenvalues --- 0.05140 0.05346 0.05537 0.05565 0.05634 Eigenvalues --- 0.05695 0.06068 0.06830 0.07191 0.08072 Eigenvalues --- 0.08430 0.08928 0.09024 0.09558 0.12848 Eigenvalues --- 0.14767 0.15500 0.15816 0.15894 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16090 0.16430 0.17753 0.18235 Eigenvalues --- 0.19335 0.20476 0.21648 0.21979 0.22248 Eigenvalues --- 0.22721 0.22890 0.23093 0.23639 0.23866 Eigenvalues --- 0.24381 0.24539 0.24719 0.24962 0.25029 Eigenvalues --- 0.25176 0.25317 0.25959 0.26535 0.28617 Eigenvalues --- 0.29332 0.30261 0.30858 0.30953 0.32596 Eigenvalues --- 0.33459 0.34172 0.34506 0.34562 0.34647 Eigenvalues --- 0.34723 0.34900 0.35155 0.35327 0.35460 Eigenvalues --- 0.35490 0.35513 0.35556 0.35598 0.35782 Eigenvalues --- 0.35974 0.36031 0.36171 0.37559 0.38400 Eigenvalues --- 0.38721 0.39621 0.41068 0.42531 0.42952 Eigenvalues --- 0.43626 0.43782 0.45658 0.45797 0.45903 Eigenvalues --- 0.46775 0.47203 0.47521 0.47633 0.48039 Eigenvalues --- 0.48185 0.49792 0.50765 0.52086 0.53484 Eigenvalues --- 0.54120 0.54880 0.56052 0.60343 0.63215 Eigenvalues --- 0.67018 0.73956 1.30228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.13469434D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19114044D-03 Quartic linear search produced a step of -0.19863. Iteration 1 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A21 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0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 0.00000 0.00000 -3.13056 D108 -0.00163 -0.00000 -0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.118819D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947512 6.664973 2 9 0 -2.011429 10.803161 2.889709 3 9 0 2.350537 9.529325 -0.057306 4 8 0 1.107016 8.410671 4.442317 5 7 0 1.134144 11.170770 5.057465 6 7 0 2.182776 10.901516 5.860772 7 7 0 2.701587 12.555797 4.412610 8 7 0 -0.483080 7.355959 6.490686 9 7 0 3.712710 4.224902 12.039289 10 6 0 3.095467 11.756196 5.439142 11 6 0 1.462057 12.153119 4.199053 12 6 0 -0.086749 10.392969 5.137945 13 6 0 -0.044988 9.172819 4.182743 14 6 0 -1.330260 8.307995 4.366153 15 6 0 -1.303629 7.079417 3.446991 16 6 0 -1.463273 7.860871 5.798782 17 6 0 -2.194705 7.255959 8.035857 18 6 0 -0.876008 7.013148 7.769687 19 6 0 2.938089 4.698209 11.320442 20 6 0 0.107469 6.424423 8.696818 21 6 0 -0.143000 6.371957 10.074297 22 6 0 0.779599 5.803743 10.938387 23 6 0 1.975769 5.285703 10.427635 24 6 0 2.242409 5.340212 9.055297 25 6 0 1.310175 5.907515 8.199262 26 6 0 0.061129 9.664446 2.744146 27 6 0 1.175348 9.353108 1.965879 28 6 0 1.265926 9.842396 0.671869 29 6 0 0.286755 10.640922 0.103439 30 6 0 -0.829741 10.957562 0.870871 31 6 0 -0.920153 10.467486 2.162850 32 1 0 4.075925 11.809001 5.890703 33 1 0 0.774316 12.537271 3.458031 34 1 0 0.973655 7.975162 5.303830 35 1 0 -2.195498 8.928308 4.118807 36 1 0 -2.751218 7.051458 8.938415 37 1 0 -1.057098 6.792490 10.479357 38 1 0 0.584389 5.766258 12.004019 39 1 0 3.171399 4.937466 8.667829 40 1 0 1.505815 5.947222 7.133999 41 1 0 1.965639 8.736283 2.373700 42 1 0 0.400137 11.002522 -0.911407 43 1 0 -1.628997 11.578380 0.483638 44 1 0 -0.935038 11.038171 4.903733 45 1 0 -0.171269 10.052960 6.171625 46 1 0 -0.415721 6.478949 3.655578 47 1 0 -2.191515 6.465265 3.611223 48 1 0 -1.283167 7.386055 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828349 0.000000 3 F 8.713524 5.416116 0.000000 4 O 4.660498 4.226027 4.800452 0.000000 5 N 5.455324 3.837830 5.507708 2.827948 0.000000 6 N 5.987697 5.140841 6.077393 3.061630 1.348120 7 N 7.641836 5.253901 5.409521 4.441352 2.188839 8 N 2.555507 5.214029 7.458493 2.799400 4.384326 9 N 9.343822 12.639386 13.278555 9.056726 10.180371 10 C 7.260475 5.786906 5.977025 4.017479 2.082112 11 C 6.584039 3.949921 5.078414 3.767114 1.345143 12 C 4.072498 2.987845 5.803179 2.416294 1.449838 13 C 4.022188 2.863013 4.882996 1.405475 2.479375 14 C 2.842633 2.978210 5.882763 2.440626 3.840141 15 C 3.723266 3.831163 5.624507 2.928160 5.027478 16 C 1.734116 4.173758 7.184891 2.957813 4.272184 17 C 1.716956 6.252925 9.556500 5.014802 5.939511 18 C 2.539531 6.282322 8.831962 4.117869 5.355621 19 C 8.188708 11.525860 12.374896 8.027690 9.185485 20 C 3.984514 7.575328 9.555441 4.800526 6.068505 21 C 4.696659 8.645514 10.901196 6.118667 7.058917 22 C 6.071682 9.877512 11.715506 7.007296 7.969687 23 C 6.755360 10.156792 11.317365 6.807656 8.011308 24 C 6.293535 9.271108 10.029950 5.656538 7.155859 25 C 4.977567 7.949325 9.075835 4.519037 6.132187 26 C 5.240847 2.369253 3.620467 2.355763 2.961726 27 C 6.417446 3.621004 2.346359 2.650585 3.586572 28 C 7.575765 4.072216 1.343909 4.036257 4.584256 29 C 7.801890 3.615422 2.349614 4.946990 5.053829 30 C 6.868994 2.344340 3.607707 4.795092 4.629241 31 C 5.549131 1.353472 4.062838 3.679113 3.618500 32 H 8.065849 6.861018 6.599447 4.739292 3.123412 33 H 6.731890 3.330240 4.887720 4.255389 2.134242 34 H 4.165478 4.768259 5.749174 0.974504 3.209106 35 H 2.834444 2.249364 6.202224 3.358453 4.122649 36 H 2.452820 7.156075 10.634412 6.078513 6.864877 37 H 4.417725 8.637071 11.407170 6.614208 7.305326 38 H 6.771091 10.732163 12.757567 8.027789 8.818480 39 H 7.120633 9.729069 9.893785 5.846348 7.485935 40 H 4.918536 7.346098 8.078359 3.670527 5.633434 41 H 6.582497 4.511688 2.585895 2.263280 3.717621 42 H 8.834349 4.505982 2.589181 5.989969 6.016187 43 H 7.291902 2.556637 4.508652 5.761188 5.359197 44 H 4.094754 2.295679 6.138692 3.359560 2.079118 45 H 3.531346 3.836661 6.740422 2.705851 2.048158 46 H 4.207384 4.672436 5.544591 2.582487 5.136201 47 H 3.481053 4.401177 6.593695 3.918626 5.940825 48 H 4.619236 3.528166 4.881594 3.307370 5.218798 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480463 6.441957 0.000000 9 N 9.224529 11.339859 7.628576 0.000000 10 C 1.319566 1.359512 5.768347 10.033111 0.000000 11 C 2.201648 1.320678 5.661085 11.375032 2.088874 12 C 2.435537 3.602604 3.348196 10.005473 3.474997 13 C 3.281326 4.363605 2.969766 10.016361 4.256152 14 C 4.615372 5.856771 2.477444 10.048891 5.712133 15 C 5.708747 6.853095 3.164468 10.350822 6.722572 16 C 4.747951 6.427275 1.301709 8.885662 6.007080 17 C 6.097820 8.074024 2.308075 7.753214 7.414915 18 C 5.302784 7.402034 1.381215 6.860040 6.610639 19 C 8.298163 10.464978 6.488033 1.157928 9.188560 20 C 5.691609 7.916920 2.466480 5.385886 6.925921 21 C 6.609079 8.853601 3.731780 4.830894 7.807840 22 C 7.330645 9.584886 4.877066 3.508256 8.428323 23 C 7.241300 9.463699 5.082466 2.596092 8.246578 24 C 6.413786 8.592442 4.250736 3.508548 7.414118 25 C 5.583011 7.776529 2.869318 4.832098 6.709143 26 C 3.968008 4.256254 4.434168 11.372000 4.565702 27 C 4.310762 4.309653 5.216595 11.584916 4.639531 28 C 5.374669 4.839092 6.565061 12.913607 5.453141 29 C 6.067099 5.297841 7.223611 13.977375 6.132083 30 C 5.829023 5.250576 6.683864 13.809277 6.075704 31 C 4.846770 4.747574 5.348158 12.568903 5.340419 32 H 2.099629 2.152039 6.401101 9.770137 1.080738 33 H 3.229957 2.150799 6.133843 12.303155 3.150019 34 H 3.214919 4.976167 1.978413 8.181276 4.337812 35 H 5.108549 6.101347 3.321215 10.943628 6.142845 36 H 6.974175 8.972945 3.350902 7.706309 8.280289 37 H 6.979413 9.173268 4.068967 5.637106 8.202800 38 H 8.164876 10.402397 5.836393 3.487609 9.234851 39 H 6.665346 8.738798 4.893290 3.488195 7.544884 40 H 5.159884 7.246315 2.520733 5.647888 6.256493 41 H 4.110359 4.391749 4.985087 10.808720 4.448969 42 H 7.003600 6.004538 8.298703 14.987655 6.939906 43 H 6.625808 5.928416 7.431459 14.701719 6.849029 44 H 3.264255 3.971075 4.035018 10.905886 4.128825 45 H 2.521548 4.196621 2.733650 9.136796 3.756209 46 H 5.583383 6.871593 2.968422 9.613079 6.584747 47 H 6.623837 7.853613 3.464592 10.531448 7.699833 48 H 6.029621 6.830801 4.169463 11.308861 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339706 1.550136 0.000000 14 C 4.754991 2.547371 1.559963 0.000000 15 C 5.827269 3.914045 2.551047 1.534591 0.000000 16 C 5.435079 2.956864 2.518794 1.506664 2.483360 17 C 7.216311 4.762583 4.810626 3.914175 4.677913 18 C 6.680963 4.355707 4.268599 3.669743 4.344301 19 C 10.414823 8.933264 8.936869 8.922527 9.254921 20 C 7.408290 5.334103 5.287135 4.936554 5.475482 21 C 8.397412 6.367046 6.524174 6.143349 6.765260 22 C 9.284339 7.446924 7.594033 7.342823 7.879607 23 C 9.285501 7.636685 7.628355 7.536951 7.918412 24 C 8.402842 6.804482 6.607787 6.599983 6.859469 25 C 7.418376 5.607348 5.350804 5.237072 5.548821 26 C 3.205128 2.506569 1.523982 2.531172 3.006482 27 C 3.592956 3.568782 2.536969 3.623761 3.675417 28 C 4.221248 4.698798 3.806976 4.768889 4.683799 29 C 4.521298 5.054428 4.348115 5.121330 5.137410 30 C 4.214083 4.367920 3.843129 4.414490 4.679847 31 C 3.558428 3.090519 2.553829 3.112255 3.643498 32 H 3.132476 4.460902 5.181554 6.618772 7.568375 33 H 1.081515 2.856847 3.537796 4.810478 5.840046 34 H 4.349068 2.645329 1.931024 2.509590 3.071846 35 H 4.876839 2.762372 2.165310 1.092980 2.159899 36 H 8.138807 5.719148 5.868583 4.950110 5.679087 37 H 8.632769 6.514269 6.807179 6.304176 7.042534 38 H 10.123230 8.306615 8.554130 8.274256 8.860685 39 H 8.657798 7.268984 6.956965 7.080242 7.202152 40 H 6.865055 5.126905 4.638898 4.612758 4.771674 41 H 3.906440 3.820728 2.739675 3.875081 3.819067 42 H 5.344936 6.099449 5.431051 6.173118 6.106489 43 H 4.867160 5.044433 4.688196 5.085133 5.397035 44 H 2.736010 1.091208 2.188961 2.810525 4.234346 45 H 3.312018 1.091441 2.178588 2.765483 4.189013 46 H 6.001469 4.198237 2.769889 2.164881 1.091995 47 H 6.785707 4.710391 3.502152 2.169639 1.092015 48 H 5.788091 4.239783 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939365 3.765107 2.454999 2.421154 25 C 4.155709 3.758880 2.487238 3.722135 1.400448 26 C 3.861022 6.236329 5.758791 10.319558 6.777478 27 C 4.886741 7.252580 6.585413 10.596376 7.417756 28 C 6.136791 8.537795 7.935462 11.943655 8.799112 29 C 6.574817 8.974345 8.560615 12.967905 9.573775 30 C 5.854499 8.179365 7.946962 12.750278 9.092478 31 C 4.506597 6.814000 6.585668 11.490521 7.752103 32 H 6.802860 8.040688 7.145098 9.018874 7.253730 33 H 5.688113 7.593670 7.199297 11.311512 8.078148 34 H 2.489309 4.244965 3.229114 7.127204 3.829809 35 H 2.120823 4.259111 4.328720 9.803622 5.703620 36 H 3.488732 1.079879 2.209933 6.601518 2.936602 37 H 4.818112 2.734894 2.724664 4.588568 2.160819 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185298 5.879615 4.636445 2.673580 3.405811 40 H 3.776286 4.027404 2.685773 4.597580 2.150696 41 H 4.924933 7.180518 6.337257 9.863868 6.984219 42 H 7.639954 10.041089 9.638726 13.992987 10.647189 43 H 6.488304 8.720054 8.631039 13.624659 9.850630 44 H 3.342960 5.069722 4.941455 9.816842 6.063083 45 H 2.571681 3.923374 3.505840 8.053061 4.429512 46 H 2.756882 4.791177 4.174102 8.553901 5.068610 47 H 2.695081 4.494729 4.395857 9.426950 5.581243 48 H 3.437678 5.711743 5.399172 10.229314 6.520996 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086629 9.048494 7.955352 6.740396 27 C 8.739093 9.657148 9.422620 8.215948 7.123577 28 C 10.121002 11.043035 10.790843 9.565827 8.493933 29 C 10.854804 11.875913 11.752453 10.585739 9.433710 30 C 10.305457 11.423953 11.461789 10.391225 9.153553 31 C 8.942501 10.082148 10.175652 9.154046 7.887076 32 H 8.053771 8.509289 8.218748 7.431128 6.914214 33 H 9.089969 10.064599 10.129368 9.234844 8.168236 34 H 5.155050 6.041602 5.872886 4.756701 3.573785 35 H 6.798201 8.069745 8.394602 7.545753 6.169688 36 H 2.924851 4.245391 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326799 9.130189 8.761990 7.500243 6.509127 42 H 11.934103 12.945613 12.796034 11.609949 10.478147 43 H 11.013436 12.183987 12.307525 11.286091 10.016401 44 H 7.009679 8.170450 8.489827 7.732942 6.498085 45 H 5.364833 6.456161 6.741671 6.029212 4.846721 46 H 6.425401 7.411073 7.280372 6.125304 4.893907 47 H 6.780593 7.934259 8.075958 7.110792 5.798536 48 H 7.825684 8.926529 8.915941 7.805373 6.523545 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533401 5.463424 6.244987 7.015316 7.070306 33 H 3.044895 3.539243 3.907266 3.884218 3.429559 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742984 4.022208 4.969749 5.021734 4.065988 36 H 7.287385 8.326570 9.605341 10.008513 9.167060 37 H 8.326588 9.166236 10.530204 11.147917 10.474852 38 H 10.060563 10.676094 12.062215 12.863699 12.365128 39 H 8.191957 8.270324 9.572072 10.686411 10.632180 40 H 5.930909 6.198284 7.549109 8.540826 8.353748 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990508 4.917601 4.969247 4.035042 45 H 3.457249 4.471182 5.688338 6.113786 5.417553 46 H 3.347460 3.694235 4.800337 5.516628 5.289989 47 H 4.007617 4.731021 5.656741 5.990199 5.435503 48 H 2.667855 3.178212 3.938762 4.281073 3.910995 31 32 33 34 35 31 C 0.000000 32 H 6.376312 0.000000 33 H 2.971991 4.165201 0.000000 34 H 4.434404 4.966570 4.925398 0.000000 35 H 2.796666 7.125220 4.720279 3.515153 0.000000 36 H 7.805788 8.861865 8.518106 5.285652 5.201923 37 H 9.093329 8.518747 9.255031 5.684079 6.805459 38 H 11.009714 9.277834 10.904889 7.065644 8.938842 39 H 9.467665 7.466498 9.520769 5.037278 8.088511 40 H 7.143558 6.520099 7.581330 2.783029 5.628319 41 H 3.371842 5.124862 4.128260 3.185749 4.516341 42 H 3.388286 7.773707 4.646229 6.937074 6.028494 43 H 2.134549 7.863566 3.942385 6.556769 4.534122 44 H 2.799705 5.165079 2.694299 3.631144 2.579998 45 H 4.099139 4.604482 3.798621 2.526097 3.094577 46 H 4.288486 7.319845 6.177255 2.624073 3.062932 47 H 4.442062 8.545897 6.759355 3.893971 2.514804 48 H 3.111700 7.776604 5.647140 3.725504 2.483798 36 37 38 39 40 36 H 0.000000 37 H 2.304693 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866620 10.172116 7.449895 5.536311 42 H 11.070724 12.231002 13.937741 11.671614 9.565936 43 H 9.655861 11.097126 13.091945 11.581301 9.260901 44 H 5.955757 7.009157 8.973058 8.261347 6.070387 45 H 4.829107 5.474661 7.277613 6.600966 4.538266 46 H 5.804367 6.861024 8.438283 6.353445 4.009295 47 H 5.388493 6.968877 8.867541 7.527569 5.133086 48 H 6.710696 8.105462 9.918234 8.070888 5.680720 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484828 5.966558 4.506733 0.000000 45 H 4.552390 7.169206 6.066718 1.778070 0.000000 46 H 3.522733 6.479637 6.126780 4.755427 4.377649 47 H 4.896010 6.910684 6.020146 4.915362 4.848568 48 H 3.518307 5.183623 4.622024 4.442267 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358964 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921629287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000038 0.000001 -0.000006 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3148 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2349 1316. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000111 -0.000002734 -0.000001129 2 9 -0.000000902 -0.000001322 -0.000000277 3 9 0.000001098 0.000002811 0.000000823 4 8 0.000000467 0.000001117 0.000000115 5 7 -0.000001936 0.000001270 0.000001115 6 7 -0.000002261 0.000001355 0.000000972 7 7 -0.000002824 0.000002385 0.000001427 8 7 0.000000535 -0.000000992 -0.000000493 9 7 0.000001324 0.000001258 0.000000243 10 6 -0.000002684 0.000002082 0.000001980 11 6 -0.000002580 0.000000699 0.000001130 12 6 -0.000001408 -0.000000187 0.000000197 13 6 -0.000000030 -0.000000092 -0.000000181 14 6 0.000000487 -0.000001054 -0.000000556 15 6 0.000002075 -0.000000870 -0.000000831 16 6 0.000000455 -0.000001465 -0.000000837 17 6 0.000000206 -0.000002823 -0.000001353 18 6 0.000000422 -0.000001505 -0.000000552 19 6 0.000001123 0.000000727 -0.000000090 20 6 0.000000619 -0.000000948 -0.000000589 21 6 0.000000272 -0.000001403 -0.000000634 22 6 0.000000359 -0.000000960 -0.000000452 23 6 0.000000886 0.000000282 -0.000000203 24 6 0.000001538 0.000000765 -0.000000028 25 6 0.000001124 0.000000148 -0.000000244 26 6 -0.000000186 0.000000457 0.000000196 27 6 0.000000362 0.000001539 0.000000516 28 6 0.000000537 0.000001844 0.000000719 29 6 0.000000067 0.000001149 0.000000466 30 6 -0.000000519 0.000000171 0.000000181 31 6 -0.000000333 -0.000000320 0.000000154 32 1 -0.000002742 0.000002941 0.000001983 33 1 -0.000002572 0.000000800 0.000001161 34 1 0.000000391 0.000000377 0.000000124 35 1 0.000000074 -0.000001897 -0.000000824 36 1 -0.000000014 -0.000003258 -0.000001390 37 1 -0.000000303 -0.000002354 -0.000000869 38 1 0.000000010 -0.000001331 -0.000000589 39 1 0.000001829 0.000001645 0.000000147 40 1 0.000001570 0.000000613 -0.000000170 41 1 0.000000845 0.000001986 0.000000529 42 1 0.000000109 0.000001511 0.000000539 43 1 -0.000000782 -0.000000448 0.000000006 44 1 -0.000001792 -0.000000879 0.000000234 45 1 -0.000001464 -0.000000646 0.000000101 46 1 0.000002265 -0.000000202 -0.000000734 47 1 0.000002278 -0.000001655 -0.000001280 48 1 0.000001892 -0.000000585 -0.000000751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003258 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000451 RMS 0.000000114 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= 4.91D-11 DEPred=-1.12D-11 R=-4.39D+00 Trust test=-4.39D+00 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00219 0.00339 0.00428 0.00602 0.00755 Eigenvalues --- 0.00761 0.01027 0.01153 0.01603 0.01668 Eigenvalues --- 0.01794 0.01880 0.01971 0.02051 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02204 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02259 Eigenvalues --- 0.02269 0.02282 0.02313 0.02428 0.02485 Eigenvalues --- 0.02510 0.03154 0.03614 0.04515 0.04764 Eigenvalues --- 0.05140 0.05346 0.05537 0.05565 0.05634 Eigenvalues --- 0.05695 0.06068 0.06830 0.07191 0.08072 Eigenvalues --- 0.08430 0.08928 0.09024 0.09558 0.12848 Eigenvalues --- 0.14767 0.15500 0.15816 0.15894 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16090 0.16430 0.17753 0.18235 Eigenvalues --- 0.19335 0.20476 0.21648 0.21979 0.22248 Eigenvalues --- 0.22721 0.22890 0.23093 0.23639 0.23866 Eigenvalues --- 0.24381 0.24539 0.24719 0.24962 0.25029 Eigenvalues --- 0.25176 0.25317 0.25959 0.26535 0.28617 Eigenvalues --- 0.29332 0.30261 0.30858 0.30953 0.32596 Eigenvalues --- 0.33459 0.34172 0.34506 0.34562 0.34647 Eigenvalues --- 0.34723 0.34900 0.35155 0.35327 0.35460 Eigenvalues --- 0.35490 0.35513 0.35556 0.35598 0.35782 Eigenvalues --- 0.35974 0.36031 0.36171 0.37559 0.38400 Eigenvalues --- 0.38721 0.39621 0.41068 0.42531 0.42952 Eigenvalues --- 0.43626 0.43782 0.45658 0.45797 0.45903 Eigenvalues --- 0.46775 0.47203 0.47521 0.47633 0.48039 Eigenvalues --- 0.48185 0.49792 0.50765 0.52086 0.53484 Eigenvalues --- 0.54120 0.54880 0.56052 0.60343 0.63215 Eigenvalues --- 0.67018 0.73956 1.30228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.63290783D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19114041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.661805D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947525 6.664970 2 9 0 -2.011427 10.803184 2.889725 3 9 0 2.350493 9.529304 -0.057340 4 8 0 1.107019 8.410680 4.442307 5 7 0 1.134155 11.170764 5.057471 6 7 0 2.182771 10.901508 5.860797 7 7 0 2.701627 12.555759 4.412615 8 7 0 -0.483076 7.355959 6.490685 9 7 0 3.712706 4.224924 12.039309 10 6 0 3.095479 11.756172 5.439169 11 6 0 1.462095 12.153093 4.199046 12 6 0 -0.086746 10.392974 5.137942 13 6 0 -0.044987 9.172826 4.182737 14 6 0 -1.330255 8.307996 4.366150 15 6 0 -1.303615 7.079416 3.446993 16 6 0 -1.463266 7.860876 5.798780 17 6 0 -2.194703 7.255964 8.035852 18 6 0 -0.876007 7.013148 7.769685 19 6 0 2.938087 4.698223 11.320456 20 6 0 0.107468 6.424422 8.696819 21 6 0 -0.143024 6.371915 10.074292 22 6 0 0.779573 5.803705 10.938385 23 6 0 1.975767 5.285712 10.427644 24 6 0 2.242431 5.340261 9.055313 25 6 0 1.310197 5.907559 8.199274 26 6 0 0.061121 9.664454 2.744140 27 6 0 1.175328 9.353104 1.965860 28 6 0 1.265895 9.842389 0.671848 29 6 0 0.286725 10.640924 0.103429 30 6 0 -0.829760 10.957576 0.870874 31 6 0 -0.920160 10.467501 2.162855 32 1 0 4.075931 11.808971 5.890744 33 1 0 0.774369 12.537239 3.458006 34 1 0 0.973659 7.975165 5.303817 35 1 0 -2.195497 8.928303 4.118801 36 1 0 -2.751219 7.051470 8.938410 37 1 0 -1.057143 6.792411 10.479345 38 1 0 0.584342 5.766189 12.004013 39 1 0 3.171440 4.937551 8.667852 40 1 0 1.505857 5.947297 7.134016 41 1 0 1.965617 8.736269 2.373670 42 1 0 0.400097 11.002522 -0.911418 43 1 0 -1.629014 11.578400 0.483649 44 1 0 -0.935029 11.038184 4.903728 45 1 0 -0.171272 10.052964 6.171620 46 1 0 -0.415700 6.478956 3.655575 47 1 0 -2.191494 6.465255 3.611232 48 1 0 -1.283163 7.386051 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828339 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660498 4.226025 4.800455 0.000000 5 N 5.455314 3.837828 5.507736 2.827936 0.000000 6 N 5.987673 5.140839 6.077452 3.061630 1.348120 7 N 7.641828 5.253911 5.409549 4.441320 2.188839 8 N 2.555507 5.214032 7.458497 2.799410 4.384322 9 N 9.343825 12.639387 13.278592 9.056744 10.180359 10 C 7.260454 5.786911 5.977086 4.017464 2.082111 11 C 6.584036 3.949928 5.078419 3.767082 1.345142 12 C 4.072491 2.987832 5.803190 2.416293 1.449839 13 C 4.022184 2.863011 4.882996 1.405475 2.479373 14 C 2.842631 2.978219 5.882752 2.440625 3.840141 15 C 3.723269 3.831187 5.624483 2.928152 5.027474 16 C 1.734116 4.173758 7.184884 2.957815 4.272177 17 C 1.716956 6.252918 9.556498 5.014809 5.939504 18 C 2.539532 6.282321 8.831969 4.117880 5.355617 19 C 8.188710 11.525860 12.374928 8.027707 9.185475 20 C 3.984515 7.575328 9.555457 4.800541 6.068501 21 C 4.696657 8.645523 10.901225 6.118695 7.058940 22 C 6.071680 9.877520 11.715539 7.007323 7.969705 23 C 6.755362 10.156792 11.317393 6.807673 8.011299 24 C 6.293540 9.271100 10.029965 5.656541 7.155822 25 C 4.977572 7.949317 9.075844 4.519037 6.132149 26 C 5.240839 2.369252 3.620467 2.355764 2.961735 27 C 6.417437 3.621003 2.346359 2.650588 3.586592 28 C 7.575753 4.072216 1.343909 4.036260 4.584280 29 C 7.801877 3.615422 2.349614 4.946992 5.053850 30 C 6.868981 2.344341 3.607707 4.795094 4.629254 31 C 5.549120 1.353472 4.062838 3.679113 3.618507 32 H 8.065823 6.861024 6.599524 4.739281 3.123412 33 H 6.731896 3.330248 4.887689 4.255348 2.134241 34 H 4.165479 4.768256 5.749176 0.974504 3.209097 35 H 2.834440 2.249375 6.202208 3.358452 4.122659 36 H 2.452818 7.156063 10.634409 6.078519 6.864868 37 H 4.417719 8.637088 11.407204 6.614244 7.305374 38 H 6.771087 10.732175 12.757608 8.027822 8.818513 39 H 7.120639 9.729055 9.893793 5.846341 7.485876 40 H 4.918545 7.346082 8.078353 3.670508 5.633366 41 H 6.582490 4.511688 2.585894 2.263284 3.717644 42 H 8.834334 4.505982 2.589182 5.989971 6.016210 43 H 7.291890 2.556639 4.508652 5.761189 5.359208 44 H 4.094757 2.295662 6.138694 3.359560 2.079119 45 H 3.531333 3.836644 6.740435 2.705854 2.048157 46 H 4.207394 4.672452 5.544564 2.582475 5.136187 47 H 3.481055 4.401207 6.593669 3.918617 5.940822 48 H 4.619234 3.528193 4.881569 3.307367 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480449 6.441943 0.000000 9 N 9.224505 11.339822 7.628578 0.000000 10 C 1.319566 1.359512 5.768329 10.033071 0.000000 11 C 2.201648 1.320678 5.661077 11.375010 2.088874 12 C 2.435536 3.602604 3.348202 10.005477 3.474997 13 C 3.281331 4.363595 2.969773 10.016373 4.256151 14 C 4.615368 5.856767 2.477445 10.048896 5.712128 15 C 5.708742 6.853081 3.164462 10.350822 6.722562 16 C 4.747934 6.427263 1.301709 8.885665 6.007063 17 C 6.097798 8.074015 2.308074 7.753216 7.414894 18 C 5.302765 7.402021 1.381215 6.860042 6.610618 19 C 8.298140 10.464944 6.488036 1.157928 9.188522 20 C 5.691590 7.916902 2.466481 5.385887 6.925896 21 C 6.609090 8.853618 3.731784 4.830893 7.807847 22 C 7.330652 9.584894 4.877070 3.508255 8.428324 23 C 7.241278 9.463669 5.082468 2.596092 8.246543 24 C 6.413732 8.592375 4.250735 3.508550 7.414047 25 C 5.582956 7.776466 2.869315 4.832099 6.709075 26 C 3.968029 4.256257 4.434174 11.372016 4.565719 27 C 4.310804 4.309663 5.216601 11.584943 4.639568 28 C 5.374717 4.839115 6.565066 12.913635 5.453191 29 C 6.067139 5.297870 7.223616 13.977398 6.132129 30 C 5.829049 5.250600 6.683869 13.809292 6.075736 31 C 4.846784 4.747587 5.348163 12.568913 5.340437 32 H 2.099629 2.152039 6.401078 9.770085 1.080738 33 H 3.229955 2.150800 6.133839 12.303137 3.150019 34 H 3.214913 4.976139 1.978421 8.181293 4.337794 35 H 5.108553 6.101359 3.321217 10.943633 6.142853 36 H 6.974149 8.972934 3.350902 7.706314 8.280265 37 H 6.979449 9.173317 4.068974 5.637104 8.202839 38 H 8.164899 10.402426 5.836398 3.487607 9.234873 39 H 6.665269 8.738699 4.893286 3.488198 7.544783 40 H 5.159797 7.246217 2.520726 5.647890 6.256391 41 H 4.110410 4.391754 4.985094 10.808753 4.449009 42 H 7.003644 6.004574 8.298708 14.987680 6.939959 43 H 6.625828 5.928444 7.431464 14.701730 6.849059 44 H 3.264251 3.971081 4.035031 10.905892 4.128825 45 H 2.521538 4.196621 2.733653 9.136800 3.756203 46 H 5.583370 6.871562 2.968420 9.613085 6.584724 47 H 6.623827 7.853603 3.464577 10.531437 7.699821 48 H 6.029628 6.830797 4.169460 11.308867 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339693 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827258 3.914045 2.551045 1.534591 0.000000 16 C 5.435072 2.956863 2.518794 1.506664 2.483359 17 C 7.216310 4.762583 4.810628 3.914174 4.677909 18 C 6.680959 4.355713 4.268607 3.669744 4.344296 19 C 10.414803 8.933269 8.936881 8.922532 9.254920 20 C 7.408282 5.334110 5.287145 4.936556 5.475477 21 C 8.397436 6.367074 6.524196 6.143355 6.765251 22 C 9.284355 7.446949 7.594054 7.342828 7.879599 23 C 9.285484 7.636690 7.628366 7.536955 7.918410 24 C 8.402793 6.804468 6.607786 6.599984 6.859472 25 C 7.418328 5.607331 5.350800 5.237072 5.548823 26 C 3.205121 2.506570 1.523981 2.531170 3.006481 27 C 3.592950 3.568790 2.536969 3.623753 3.675400 28 C 4.221252 4.698805 3.806976 4.768880 4.683784 29 C 4.521308 5.054431 4.348114 5.121325 5.137406 30 C 4.214093 4.367918 3.843128 4.414490 4.679856 31 C 3.558431 3.090513 2.553828 3.112258 3.643511 32 H 3.132475 4.460902 5.181555 6.618766 7.568364 33 H 1.081515 2.856847 3.537775 4.810474 5.840032 34 H 4.349043 2.645331 1.931024 2.509584 3.071830 35 H 4.876852 2.762379 2.165311 1.092980 2.159899 36 H 8.138805 5.719146 5.868584 4.950107 5.679085 37 H 8.632823 6.514317 6.807211 6.304185 7.042521 38 H 10.123265 8.306650 8.554156 8.274262 8.860674 39 H 8.657721 7.268955 6.956955 7.080240 7.202159 40 H 6.864974 5.126865 4.638880 4.612755 4.771684 41 H 3.906432 3.820741 2.739677 3.875069 3.819040 42 H 5.344950 6.099452 5.431050 6.173112 6.106484 43 H 4.867175 5.044429 4.688196 5.085137 5.397050 44 H 2.736019 1.091207 2.188964 2.810537 4.234357 45 H 3.312020 1.091441 2.178588 2.765479 4.189008 46 H 6.001441 4.198233 2.769885 2.164881 1.091994 47 H 6.785701 4.710391 3.502150 2.169638 1.092015 48 H 5.788086 4.239786 2.812117 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737130 6.608797 5.702119 0.000000 20 C 3.595724 2.535415 1.474244 4.227959 0.000000 21 C 4.715935 3.024262 2.501930 3.721212 1.401048 22 C 5.973092 4.402280 3.774170 2.455046 2.421082 23 C 6.315441 5.195708 4.263964 1.438164 2.789795 24 C 5.539919 4.939370 3.765109 2.455000 2.421155 25 C 4.155709 3.758886 2.487239 3.722136 1.400448 26 C 3.861020 6.236328 5.758796 10.319573 6.777487 27 C 4.886737 7.252579 6.585420 10.596400 7.417769 28 C 6.136786 8.537792 7.935467 11.943681 8.799125 29 C 6.574812 8.974340 8.560618 12.967926 9.573785 30 C 5.854497 8.179359 7.946964 12.750291 9.092485 31 C 4.506596 6.813995 6.585670 11.490531 7.752109 32 H 6.802839 8.040660 7.145070 9.018825 7.253697 33 H 5.688111 7.593677 7.199298 11.311497 8.078146 34 H 2.489308 4.244971 3.229125 7.127220 3.829824 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488730 1.079879 2.209934 6.601524 2.936605 37 H 4.818117 2.734883 2.724664 4.588568 2.160819 38 H 6.861875 5.068414 4.649415 2.673558 3.405615 39 H 6.185298 5.879622 4.636446 2.673581 3.405811 40 H 3.776285 4.027414 2.685775 4.597581 2.150696 41 H 4.924929 7.180520 6.337267 9.863898 6.984236 42 H 7.639949 10.041082 9.638729 13.993010 10.647199 43 H 6.488303 8.720048 8.631041 13.624670 9.850635 44 H 3.342968 5.069731 4.941468 9.816849 6.063096 45 H 2.571674 3.923371 3.505844 8.053066 4.429519 46 H 2.756886 4.791181 4.174104 8.553905 5.068610 47 H 2.695077 4.494718 4.395842 9.426937 5.581226 48 H 3.437676 5.711738 5.399168 10.229318 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791599 2.429135 1.399063 0.000000 25 C 2.417265 2.791967 2.407345 1.386972 0.000000 26 C 8.038259 9.086650 9.048507 7.955354 6.740396 27 C 8.739119 9.657176 9.422641 8.215957 7.123582 28 C 10.121027 11.043064 10.790865 9.565838 8.493939 29 C 10.854825 11.875936 11.752471 10.585747 9.433713 30 C 10.305473 11.423971 11.461800 10.391228 9.153553 31 C 8.942516 10.082163 10.175661 9.154046 7.887073 32 H 8.053771 8.509282 8.218702 7.431045 6.914135 33 H 9.089998 10.064620 10.129356 9.234800 8.168194 34 H 5.155077 6.041628 5.872902 4.756703 3.573783 35 H 6.798208 8.069751 8.394606 7.545754 6.169687 36 H 2.924842 4.245387 5.261189 5.280004 4.283684 37 H 1.084665 2.135833 3.386939 3.876054 3.403819 38 H 2.149370 1.084013 2.156817 3.409619 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397695 3.875737 3.392123 2.145324 1.083807 41 H 8.326831 9.130223 8.762017 7.500257 6.509135 42 H 11.934124 12.945638 12.796053 11.609958 10.478151 43 H 11.013450 12.184002 12.307534 11.286093 10.016400 44 H 7.009712 8.170478 8.489836 7.732932 6.498075 45 H 5.364864 6.456187 6.741676 6.029197 4.846701 46 H 6.425397 7.411070 7.280375 6.125312 4.893916 47 H 6.780566 7.934234 8.075943 7.110789 5.798534 48 H 7.825678 8.926526 8.915944 7.805380 6.523551 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533423 5.463469 6.245047 7.015371 7.070344 33 H 3.044868 3.539207 3.907236 3.884198 3.429550 34 H 3.199745 3.616814 5.002705 5.884062 5.638978 35 H 2.742979 4.022197 4.969735 5.021723 4.065983 36 H 7.287381 8.326568 9.605336 10.008505 9.167050 37 H 8.326617 9.166270 10.530236 11.147945 10.474876 38 H 10.060590 10.676129 12.062250 12.863729 12.365151 39 H 8.191952 8.270325 9.572075 10.686412 10.632176 40 H 5.930896 6.198274 7.549102 8.540818 8.353738 41 H 2.150786 1.082290 2.146930 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410215 3.874690 3.380776 2.166445 1.083593 44 H 2.746501 3.990509 4.917600 4.969242 4.035032 45 H 3.457248 4.471191 5.688346 6.113788 5.417549 46 H 3.347457 3.694216 4.800320 5.516622 5.289994 47 H 4.007618 4.731005 5.656727 5.990197 5.435516 48 H 2.667857 3.178196 3.938747 4.281071 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376333 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434403 4.966553 4.925368 0.000000 35 H 2.796666 7.125226 4.720294 3.515150 0.000000 36 H 7.805779 8.861832 8.518114 5.285659 5.201919 37 H 9.093353 8.518779 9.255090 5.684115 6.805469 38 H 11.009735 9.277848 10.904928 7.065675 8.938850 39 H 9.467658 7.466381 9.520699 5.037269 8.088510 40 H 7.143546 6.519987 7.581257 2.783004 5.628316 41 H 3.371842 5.124912 4.128223 3.185753 4.516329 42 H 3.388286 7.773772 4.646214 6.937075 6.028482 43 H 2.134550 7.863602 3.942388 6.556769 4.534121 44 H 2.799694 5.165078 2.694312 3.631149 2.580017 45 H 4.099131 4.604475 3.798626 2.526103 3.094578 46 H 4.288494 7.319821 6.177223 2.624053 3.062932 47 H 4.442079 8.545882 6.759350 3.893952 2.514806 48 H 3.111717 7.776608 5.647127 3.725494 2.483792 36 37 38 39 40 36 H 0.000000 37 H 2.304667 0.000000 38 H 4.709123 2.464187 0.000000 39 H 6.294422 4.960134 4.302288 0.000000 40 H 4.753707 4.298188 4.959724 2.479195 0.000000 41 H 8.257294 8.866659 10.172158 7.449900 5.536302 42 H 11.070715 12.231029 13.937772 11.671617 9.565930 43 H 9.655849 11.097147 13.091964 11.581296 9.260892 44 H 5.955762 7.009209 8.973097 8.261322 6.070357 45 H 4.829101 5.474712 7.277650 6.600935 4.538223 46 H 5.804374 6.861016 8.438278 6.353458 4.009313 47 H 5.388484 6.968843 8.867510 7.527573 5.133098 48 H 6.710690 8.105453 9.918228 8.070899 5.680733 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528861 0.000000 44 H 4.484835 5.966553 4.506722 0.000000 45 H 4.552406 7.169209 6.066711 1.778070 0.000000 46 H 3.522700 6.479630 6.126792 4.755433 4.377643 47 H 4.895982 6.910681 6.020168 4.915377 4.848561 48 H 3.518280 5.183619 4.622043 4.442277 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776161 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921467264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000055 -0.000004 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2262 859. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000005 -0.000003006 -0.000001223 2 9 -0.000001188 -0.000001269 -0.000000290 3 9 0.000000866 0.000003004 0.000001087 4 8 0.000000544 0.000000916 0.000000376 5 7 -0.000002724 0.000000524 0.000000745 6 7 -0.000001582 0.000001431 0.000001787 7 7 -0.000003529 0.000001947 0.000002307 8 7 0.000000800 -0.000000782 -0.000000654 9 7 0.000001300 0.000001175 0.000000069 10 6 -0.000002249 0.000002298 0.000000887 11 6 -0.000001982 0.000001604 0.000000845 12 6 -0.000001108 -0.000000317 0.000000163 13 6 -0.000000291 -0.000000178 0.000000492 14 6 0.000000775 -0.000000837 -0.000000539 15 6 0.000001494 -0.000000971 -0.000000946 16 6 0.000000223 -0.000001762 -0.000000584 17 6 0.000000033 -0.000002530 -0.000000862 18 6 0.000000461 -0.000001384 -0.000001118 19 6 0.000000978 0.000000968 -0.000000051 20 6 0.000000491 -0.000000863 -0.000000494 21 6 0.000000120 -0.000001384 -0.000000481 22 6 0.000000285 -0.000000739 -0.000000467 23 6 0.000001177 0.000000028 0.000000022 24 6 0.000001083 0.000000763 -0.000000372 25 6 0.000001602 -0.000000040 -0.000000366 26 6 0.000000142 0.000000287 -0.000000026 27 6 0.000000640 0.000001331 0.000000513 28 6 0.000000628 0.000001864 0.000000198 29 6 0.000000082 0.000001204 0.000000513 30 6 -0.000000333 0.000000008 0.000000256 31 6 -0.000000644 -0.000000152 -0.000000439 32 1 -0.000002875 0.000002872 0.000002060 33 1 -0.000002590 0.000000941 0.000001111 34 1 0.000000540 0.000000597 -0.000000051 35 1 0.000000116 -0.000001762 -0.000000746 36 1 0.000000061 -0.000003384 -0.000001349 37 1 -0.000000220 -0.000002173 -0.000000824 38 1 0.000000053 -0.000001212 -0.000000465 39 1 0.000001884 0.000001460 0.000000092 40 1 0.000001498 0.000000493 -0.000000198 41 1 0.000000861 0.000002048 0.000000729 42 1 0.000000166 0.000001493 0.000000653 43 1 -0.000000871 -0.000000469 0.000000116 44 1 -0.000001912 -0.000000953 0.000000255 45 1 -0.000001540 -0.000000630 0.000000229 46 1 0.000002338 -0.000000190 -0.000000680 47 1 0.000002383 -0.000001582 -0.000001360 48 1 0.000002007 -0.000000681 -0.000000919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003529 RMS 0.000001262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000684 RMS 0.000000180 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 151 157 171 210 DE= -5.59D-11 DEPred=-5.66D-11 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-5.45721170D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715221D-03 Quartic linear search produced a step of -0.25110. Iteration 1 RMS(Cart)= 0.00003524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 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2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 -0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-5.101233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.947578 6.664982 2 9 0 -2.011439 10.803167 2.889716 3 9 0 2.350503 9.529327 -0.057335 4 8 0 1.107028 8.410696 4.442309 5 7 0 1.134132 11.170773 5.057481 6 7 0 2.182746 10.901521 5.860812 7 7 0 2.701604 12.555769 4.412628 8 7 0 -0.483076 7.355939 6.490674 9 7 0 3.712695 4.224887 12.039295 10 6 0 3.095454 11.756184 5.439185 11 6 0 1.462075 12.153099 4.199054 12 6 0 -0.086763 10.392973 5.137942 13 6 0 -0.044987 9.172827 4.182734 14 6 0 -1.330245 8.307980 4.366142 15 6 0 -1.303578 7.079393 3.446994 16 6 0 -1.463261 7.860872 5.798774 17 6 0 -2.194687 7.256018 8.035865 18 6 0 -0.876000 7.013160 7.769685 19 6 0 2.938077 4.698195 11.320445 20 6 0 0.107470 6.424423 8.696816 21 6 0 -0.143001 6.371958 10.074295 22 6 0 0.779593 5.803740 10.938386 23 6 0 1.975761 5.285694 10.427636 24 6 0 2.242402 5.340199 9.055299 25 6 0 1.310172 5.907508 8.199263 26 6 0 0.061120 9.664456 2.744137 27 6 0 1.175332 9.353114 1.965861 28 6 0 1.265899 9.842402 0.671849 29 6 0 0.286725 10.640930 0.103428 30 6 0 -0.829764 10.957573 0.870870 31 6 0 -0.920166 10.467495 2.162850 32 1 0 4.075905 11.808986 5.890763 33 1 0 0.774351 12.537244 3.458012 34 1 0 0.973665 7.975166 5.303811 35 1 0 -2.195493 8.928272 4.118778 36 1 0 -2.751196 7.051552 8.938434 37 1 0 -1.057099 6.792495 10.479354 38 1 0 0.584380 5.766257 12.004018 39 1 0 3.171391 4.937447 8.667832 40 1 0 1.505815 5.947213 7.134000 41 1 0 1.965624 8.736286 2.373673 42 1 0 0.400099 11.002531 -0.911418 43 1 0 -1.629022 11.578391 0.483643 44 1 0 -0.935050 11.038175 4.903727 45 1 0 -0.171291 10.052956 6.171618 46 1 0 -0.415651 6.478953 3.655584 47 1 0 -2.191445 6.465215 3.611237 48 1 0 -1.283129 7.386020 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828308 0.000000 3 F 8.713505 5.416116 0.000000 4 O 4.660490 4.226026 4.800455 0.000000 5 N 5.455257 3.837832 5.507744 2.827931 0.000000 6 N 5.987615 5.140843 6.077461 3.061622 1.348120 7 N 7.641771 5.253917 5.409547 4.441304 2.188839 8 N 2.555507 5.214036 7.458500 2.799418 4.384332 9 N 9.343824 12.639393 13.278596 9.056748 10.180375 10 C 7.260397 5.786915 5.977088 4.017448 2.082112 11 C 6.583981 3.949934 5.078419 3.767069 1.345142 12 C 4.072438 2.987834 5.803193 2.416291 1.449838 13 C 4.022163 2.863012 4.882996 1.405475 2.479373 14 C 2.842633 2.978223 5.882749 2.440625 3.840141 15 C 3.723304 3.831203 5.624483 2.928146 5.027473 16 C 1.734116 4.173753 7.184884 2.957818 4.272167 17 C 1.716956 6.252895 9.556494 5.014803 5.939454 18 C 2.539532 6.282314 8.831968 4.117880 5.355598 19 C 8.188709 11.525866 12.374933 8.027712 9.185489 20 C 3.984514 7.575327 9.555459 4.800544 6.068495 21 C 4.696657 8.645510 10.901214 6.118683 7.058903 22 C 6.071680 9.877511 11.715530 7.007314 7.969679 23 C 6.755361 10.156796 11.317397 6.807677 8.011308 24 C 6.293538 9.271116 10.029984 5.656562 7.155865 25 C 4.977571 7.949331 9.075862 4.519062 6.132189 26 C 5.240822 2.369252 3.620467 2.355764 2.961740 27 C 6.417426 3.621003 2.346359 2.650588 3.586599 28 C 7.575743 4.072216 1.343909 4.036260 4.584288 29 C 7.801864 3.615422 2.349614 4.946992 5.053857 30 C 6.868963 2.344341 3.607707 4.795094 4.629260 31 C 5.549099 1.353472 4.062839 3.679114 3.618512 32 H 8.065765 6.861028 6.599526 4.739264 3.123412 33 H 6.731846 3.330257 4.887688 4.255340 2.134242 34 H 4.165472 4.768258 5.749173 0.974504 3.209101 35 H 2.834437 2.249378 6.202199 3.358453 4.122666 36 H 2.452819 7.156035 10.634405 6.078511 6.864805 37 H 4.417720 8.637063 11.407183 6.614222 7.305308 38 H 6.771088 10.732160 12.757591 8.027806 8.818469 39 H 7.120638 9.729081 9.893824 5.846374 7.485947 40 H 4.918543 7.346108 8.078387 3.670555 5.633441 41 H 6.582483 4.511688 2.585894 2.263283 3.717651 42 H 8.834322 4.505982 2.589182 5.989971 6.016216 43 H 7.291868 2.556638 4.508652 5.761189 5.359213 44 H 4.094696 2.295666 6.138699 3.359559 2.079119 45 H 3.531270 3.836645 6.740437 2.705851 2.048156 46 H 4.207434 4.672463 5.544561 2.582463 5.136176 47 H 3.481108 4.401229 6.593670 3.918609 5.940821 48 H 4.619261 3.528215 4.881571 3.307365 5.218810 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480456 6.441948 0.000000 9 N 9.224523 11.339839 7.628576 0.000000 10 C 1.319566 1.359512 5.768333 10.033089 0.000000 11 C 2.201648 1.320677 5.661085 11.375026 2.088874 12 C 2.435536 3.602604 3.348212 10.005490 3.474996 13 C 3.281329 4.363589 2.969780 10.016378 4.256145 14 C 4.615366 5.856763 2.477442 10.048889 5.712123 15 C 5.708733 6.853074 3.164442 10.350789 6.722550 16 C 4.747922 6.427251 1.301709 8.885663 6.007049 17 C 6.097743 8.073962 2.308075 7.753216 7.414839 18 C 5.302742 7.401999 1.381215 6.860041 6.610595 19 C 8.298155 10.464957 6.488034 1.157928 9.188536 20 C 5.691581 7.916893 2.466481 5.385886 6.925885 21 C 6.609045 8.853573 3.731783 4.830894 7.807799 22 C 7.330619 9.584860 4.877069 3.508256 8.428287 23 C 7.241287 9.463676 5.082466 2.596092 8.246551 24 C 6.413782 8.592421 4.250734 3.508549 7.414098 25 C 5.583002 7.776507 2.869315 4.832098 6.709119 26 C 3.968033 4.256254 4.434179 11.372021 4.565719 27 C 4.310811 4.309660 5.216605 11.584947 4.639569 28 C 5.374726 4.839114 6.565070 12.913640 5.453193 29 C 6.067147 5.297871 7.223619 13.977403 6.132132 30 C 5.829055 5.250603 6.683873 13.809297 6.075740 31 C 4.846789 4.747589 5.348168 12.568919 5.340440 32 H 2.099629 2.152039 6.401081 9.770103 1.080738 33 H 3.229956 2.150799 6.133848 12.303153 3.150019 34 H 3.214915 4.976133 1.978429 8.181297 4.337789 35 H 5.108559 6.101364 3.321219 10.943633 6.142856 36 H 6.974081 8.972867 3.350902 7.706314 8.280195 37 H 6.979371 9.173240 4.068972 5.637105 8.202756 38 H 8.164845 10.402371 5.836396 3.487609 9.234813 39 H 6.665355 8.738780 4.893286 3.488196 7.544872 40 H 5.159885 7.246295 2.520727 5.647889 6.256477 41 H 4.110416 4.391748 4.985097 10.808756 4.449007 42 H 7.003651 6.004576 8.298711 14.987685 6.939963 43 H 6.625834 5.928449 7.431468 14.701736 6.849064 44 H 3.264252 3.971085 4.035040 10.905905 4.128828 45 H 2.521537 4.196622 2.733663 9.136814 3.756204 46 H 5.583350 6.871541 2.968398 9.613046 6.584698 47 H 6.623816 7.853597 3.464545 10.531387 7.699808 48 H 6.029629 6.830799 4.169444 11.308836 6.893050 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339689 1.550136 0.000000 14 C 4.754987 2.547375 1.559964 0.000000 15 C 5.827257 3.914046 2.551045 1.534591 0.000000 16 C 5.435062 2.956853 2.518792 1.506664 2.483360 17 C 7.216261 4.762540 4.810612 3.914174 4.677928 18 C 6.680941 4.355698 4.268601 3.669742 4.344291 19 C 10.414816 8.933281 8.936885 8.922526 9.254889 20 C 7.408275 5.334107 5.287145 4.936553 5.475461 21 C 8.397399 6.367048 6.524182 6.143349 6.765243 22 C 9.284328 7.446932 7.594045 7.342822 7.879584 23 C 9.285492 7.636699 7.628370 7.536949 7.918383 24 C 8.402835 6.804500 6.607804 6.599979 6.859435 25 C 7.418366 5.607362 5.350819 5.237069 5.548789 26 C 3.205121 2.506572 1.523981 2.531170 3.006486 27 C 3.592950 3.568793 2.536969 3.623750 3.675399 28 C 4.221253 4.698809 3.806976 4.768879 4.683787 29 C 4.521310 5.054434 4.348114 5.121325 5.137416 30 C 4.214097 4.367920 3.843129 4.414492 4.679871 31 C 3.558435 3.090516 2.553828 3.112261 3.643524 32 H 3.132475 4.460901 5.181549 6.618759 7.568348 33 H 1.081515 2.856848 3.537774 4.810478 5.840039 34 H 4.349041 2.645337 1.931025 2.509580 3.071810 35 H 4.876859 2.762388 2.165312 1.092980 2.159899 36 H 8.138744 5.719094 5.868565 4.950108 5.679109 37 H 8.632756 6.514267 6.807185 6.304179 7.042524 38 H 10.123219 8.306620 8.554140 8.274256 8.860665 39 H 8.657792 7.269006 6.956984 7.080237 7.202113 40 H 6.865045 5.126922 4.638916 4.612754 4.771638 41 H 3.906429 3.820744 2.739676 3.875065 3.819030 42 H 5.344952 6.099455 5.431050 6.173113 6.106495 43 H 4.867180 5.044430 4.688196 5.085140 5.397068 44 H 2.736024 1.091208 2.188965 2.810541 4.234364 45 H 3.312022 1.091441 2.178587 2.765477 4.189001 46 H 6.001428 4.198225 2.769879 2.164881 1.091994 47 H 6.785702 4.710392 3.502149 2.169638 1.092015 48 H 5.788093 4.239793 2.812121 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024263 2.501930 3.721212 1.401048 22 C 5.973090 4.402281 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539918 4.939369 3.765108 2.454999 2.421155 25 C 4.155708 3.758885 2.487239 3.722135 1.400448 26 C 3.861018 6.236315 5.758793 10.319578 6.777488 27 C 4.886736 7.252571 6.585418 10.596405 7.417771 28 C 6.136786 8.537785 7.935466 11.943686 8.799127 29 C 6.574811 8.974330 8.560616 12.967931 9.573786 30 C 5.854495 8.179344 7.946960 12.750296 9.092485 31 C 4.506593 6.813979 6.585665 11.490536 7.752108 32 H 6.802825 8.040603 7.145045 9.018839 7.253684 33 H 5.688104 7.593634 7.199284 11.311510 8.078142 34 H 2.489309 4.244967 3.229125 7.127225 3.829828 35 H 2.120824 4.259109 4.328722 9.803627 5.703624 36 H 3.488730 1.079879 2.209934 6.601523 2.936604 37 H 4.818114 2.734885 2.724664 4.588568 2.160819 38 H 6.861873 5.068416 4.649415 2.673559 3.405615 39 H 6.185298 5.879621 4.636446 2.673580 3.405811 40 H 3.776285 4.027411 2.685774 4.597580 2.150696 41 H 4.924928 7.180515 6.337265 9.863902 6.984238 42 H 7.639948 10.041073 9.638727 13.993015 10.647200 43 H 6.488300 8.720031 8.631036 13.624675 9.850634 44 H 3.342958 5.069683 4.941452 9.816860 6.063091 45 H 2.571660 3.923317 3.505823 8.053077 4.429513 46 H 2.756891 4.791206 4.174101 8.553870 5.068594 47 H 2.695076 4.494744 4.395831 9.426890 5.581200 48 H 3.437677 5.711753 5.399164 10.229291 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038247 9.086641 9.048511 7.955372 6.740414 27 C 8.739107 9.657168 9.422645 8.215976 7.123601 28 C 10.121016 11.043055 10.790870 9.565857 8.493957 29 C 10.854813 11.875927 11.752475 10.585765 9.433730 30 C 10.305461 11.423962 11.461804 10.391245 9.153569 31 C 8.942504 10.082155 10.175665 9.154063 7.887089 32 H 8.053718 8.509239 8.218708 7.431099 6.914181 33 H 9.089966 10.064597 10.129365 9.234839 8.168230 34 H 5.155069 6.041622 5.872907 4.756722 3.573806 35 H 6.798209 8.069752 8.394607 7.545755 6.169689 36 H 2.924844 4.245388 5.261188 5.280001 4.283682 37 H 1.084665 2.135833 3.386939 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326819 9.130214 8.762021 7.500275 6.509155 42 H 11.934113 12.945629 12.796058 11.609975 10.478168 43 H 11.013437 12.183992 12.307538 11.286108 10.016415 44 H 7.009686 8.170461 8.489843 7.732961 6.498102 45 H 5.364833 6.456167 6.741685 6.029230 4.846733 46 H 6.425389 7.411054 7.280344 6.125269 4.893877 47 H 6.780556 7.934213 8.075901 7.110730 5.798478 48 H 7.825671 8.926513 8.915920 7.805349 6.523523 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533422 5.463469 6.245050 7.015374 7.070348 33 H 3.044869 3.539207 3.907236 3.884201 3.429555 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742975 4.022189 4.969728 5.021717 4.065979 36 H 7.287366 8.326559 9.605328 10.008492 9.167032 37 H 8.326593 9.166247 10.530214 11.147922 10.474852 38 H 10.060574 10.676113 12.062234 12.863712 12.365135 39 H 8.191981 8.270356 9.572106 10.686441 10.632204 40 H 5.930930 6.198310 7.549135 8.540849 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990514 4.917605 4.969246 4.035036 45 H 3.457249 4.471193 5.688348 6.113789 5.417550 46 H 3.347458 3.694210 4.800320 5.516629 5.290005 47 H 4.007624 4.731005 5.656732 5.990212 5.435536 48 H 2.667868 3.178197 3.938754 4.281087 3.911030 31 32 33 34 35 31 C 0.000000 32 H 6.376336 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966546 4.925369 0.000000 35 H 2.796663 7.125228 4.720304 3.515150 0.000000 36 H 7.805759 8.861760 8.518059 5.285654 5.201919 37 H 9.093329 8.518690 9.255031 5.684097 6.805469 38 H 11.009719 9.277781 10.904888 7.065663 8.938851 39 H 9.467685 7.466479 9.520764 5.037298 8.088512 40 H 7.143575 6.520076 7.581322 2.783050 5.628317 41 H 3.371842 5.124909 4.128221 3.185749 4.516320 42 H 3.388286 7.773775 4.646216 6.937074 6.028476 43 H 2.134549 7.863607 3.942394 6.556770 4.534118 44 H 2.799698 5.165081 2.694319 3.631155 2.580029 45 H 4.099132 4.604475 3.798629 2.526109 3.094586 46 H 4.288503 7.319792 6.177218 2.624024 3.062932 47 H 4.442096 8.545865 6.759361 3.893929 2.514809 48 H 3.111738 7.776602 5.647143 3.725478 2.483789 36 37 38 39 40 36 H 0.000000 37 H 2.304672 0.000000 38 H 4.709126 2.464187 0.000000 39 H 6.294419 4.960135 4.302289 0.000000 40 H 4.753703 4.298188 4.959725 2.479196 0.000000 41 H 8.257288 8.866636 10.172141 7.449932 5.536340 42 H 11.070703 12.231006 13.937755 11.671646 9.565960 43 H 9.655828 11.097123 13.091948 11.581323 9.260918 44 H 5.955704 7.009159 8.973067 8.261369 6.070407 45 H 4.829038 5.474656 7.277618 6.600988 4.538281 46 H 5.804407 6.861020 8.438267 6.353404 4.009258 47 H 5.388519 6.968852 8.867499 7.527499 5.133022 48 H 6.710711 8.105455 9.918219 8.070860 5.680696 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484839 5.966557 4.506725 0.000000 45 H 4.552407 7.169211 6.066712 1.778070 0.000000 46 H 3.522686 6.479638 6.126805 4.755433 4.377629 47 H 4.895972 6.910697 6.020193 4.915386 4.848553 48 H 3.518273 5.183636 4.622068 4.442292 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358979 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8929462695 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000018 0.000017 -0.000015 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000161 -0.000003028 -0.000001290 2 9 -0.000000948 -0.000001280 -0.000000270 3 9 0.000001035 0.000002910 0.000000877 4 8 0.000000405 0.000000713 0.000000290 5 7 -0.000001794 0.000000429 0.000000728 6 7 -0.000002162 0.000001550 0.000001096 7 7 -0.000002795 0.000002104 0.000001794 8 7 0.000000603 -0.000000605 -0.000000628 9 7 0.000001243 0.000001251 0.000000116 10 6 -0.000002534 0.000002242 0.000001594 11 6 -0.000002841 0.000001317 0.000001345 12 6 -0.000001338 -0.000000195 0.000000333 13 6 -0.000000220 0.000000161 0.000000061 14 6 0.000000513 -0.000001037 -0.000000636 15 6 0.000001676 -0.000000844 -0.000000975 16 6 0.000000417 -0.000001695 -0.000000847 17 6 0.000000015 -0.000002659 -0.000001033 18 6 0.000000466 -0.000001476 -0.000000736 19 6 0.000001131 0.000000817 -0.000000002 20 6 0.000000629 -0.000000966 -0.000000498 21 6 0.000000239 -0.000001376 -0.000000588 22 6 0.000000358 -0.000000944 -0.000000542 23 6 0.000001024 0.000000155 -0.000000202 24 6 0.000001338 0.000000758 0.000000005 25 6 0.000001208 0.000000054 -0.000000302 26 6 0.000000154 0.000000256 0.000000062 27 6 0.000000480 0.000001547 0.000000565 28 6 0.000000528 0.000001803 0.000000661 29 6 0.000000088 0.000001202 0.000000397 30 6 -0.000000441 0.000000078 0.000000202 31 6 -0.000000561 -0.000000426 0.000000025 32 1 -0.000002814 0.000002962 0.000002027 33 1 -0.000002556 0.000000817 0.000000988 34 1 0.000000570 0.000000618 0.000000111 35 1 0.000000149 -0.000001683 -0.000000632 36 1 0.000000052 -0.000003349 -0.000001377 37 1 -0.000000260 -0.000002259 -0.000000859 38 1 0.000000048 -0.000001306 -0.000000537 39 1 0.000001851 0.000001592 0.000000138 40 1 0.000001540 0.000000612 -0.000000218 41 1 0.000000873 0.000002067 0.000000619 42 1 0.000000130 0.000001513 0.000000587 43 1 -0.000000833 -0.000000442 0.000000043 44 1 -0.000001894 -0.000001003 0.000000131 45 1 -0.000001467 -0.000000472 0.000000210 46 1 0.000002235 -0.000000226 -0.000000665 47 1 0.000002275 -0.000001611 -0.000001381 48 1 0.000002023 -0.000000647 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003349 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000054 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 6.18D-11 DEPred=-5.10D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-6.39615004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715224D-03 Quartic linear search produced a step of -0.82346. Iteration 1 RMS(Cart)= 0.00003769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 -0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 -0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 0.00000 -0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 -0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 -0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 -0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 -0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91251 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 -0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 -0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 -0.00000 0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 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2.09022 A58 2.09131 0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 -0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 -0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 -0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 -0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 -0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 -0.00000 0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 -0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 -0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 -0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 -0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 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0.00001 3.08474 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00744 D11 -3.14032 -0.00000 -0.00000 0.00000 -0.00000 -3.14032 D12 -3.07921 -0.00000 -0.00001 -0.00001 -0.00002 -3.07923 D13 0.07110 -0.00000 -0.00001 -0.00001 -0.00002 0.07108 D14 -1.57196 -0.00000 -0.00000 0.00001 0.00001 -1.57195 D15 2.57304 0.00000 0.00000 0.00002 0.00002 2.57305 D16 0.52040 0.00000 0.00000 0.00002 0.00002 0.52042 D17 1.49292 -0.00000 0.00001 0.00002 0.00003 1.49295 D18 -0.64527 0.00000 0.00001 0.00003 0.00004 -0.64523 D19 -2.69791 0.00000 0.00001 0.00003 0.00004 -2.69787 D20 -0.00318 0.00000 -0.00000 0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 -0.00000 0.00000 3.13164 D22 -0.00108 0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 -0.00000 -0.00000 0.00000 -0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 0.00000 0.00001 0.00000 0.00001 -3.12764 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14122 -0.00000 -0.00000 -0.00001 -0.00001 3.14121 D30 0.94810 0.00000 0.00000 0.00001 0.00002 0.94811 D31 3.07510 0.00000 0.00000 0.00002 0.00002 3.07512 D32 -1.09247 0.00000 0.00000 0.00002 0.00002 -1.09245 D33 3.06871 -0.00000 0.00000 0.00001 0.00001 3.06873 D34 -1.08747 0.00000 0.00000 0.00001 0.00002 -1.08745 D35 1.02815 0.00000 0.00000 0.00001 0.00001 1.02817 D36 -1.10932 -0.00000 0.00000 0.00001 0.00001 -1.10931 D37 1.01768 0.00000 0.00000 0.00001 0.00001 1.01769 D38 3.13330 0.00000 0.00000 0.00001 0.00001 3.13331 D39 -1.00989 -0.00000 -0.00001 -0.00001 -0.00002 -1.00991 D40 1.11318 -0.00000 -0.00001 -0.00001 -0.00002 1.11316 D41 -3.10524 -0.00000 -0.00001 -0.00001 -0.00002 -3.10526 D42 -3.12553 -0.00000 -0.00001 -0.00001 -0.00002 -3.12555 D43 -1.00246 -0.00000 -0.00001 -0.00001 -0.00002 -1.00249 D44 1.06231 -0.00000 -0.00001 -0.00001 -0.00003 1.06228 D45 1.05325 -0.00000 -0.00001 -0.00001 -0.00002 1.05323 D46 -3.10687 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0.00003 0.00004 0.00007 -0.81285 D65 -1.79300 0.00000 0.00005 0.00004 0.00009 -1.79291 D66 1.32623 0.00000 0.00003 0.00004 0.00007 1.32630 D67 0.28803 0.00000 0.00004 0.00004 0.00008 0.28811 D68 -2.87593 0.00000 0.00003 0.00004 0.00007 -2.87586 D69 -0.01256 -0.00000 -0.00000 0.00000 0.00000 -0.01256 D70 -3.14016 0.00000 0.00000 0.00001 0.00001 -3.14015 D71 3.10502 -0.00000 0.00000 -0.00001 -0.00000 3.10501 D72 -0.02258 0.00000 0.00000 -0.00000 0.00000 -0.02258 D73 2.86159 0.00000 0.00001 -0.00005 -0.00004 2.86155 D74 -0.28116 0.00000 0.00001 -0.00005 -0.00005 -0.28121 D75 -0.29466 -0.00000 0.00001 -0.00006 -0.00005 -0.29471 D76 2.84577 -0.00000 0.00001 -0.00006 -0.00005 2.84572 D77 3.12910 -0.00000 -0.00000 -0.00001 -0.00001 3.12909 D78 -0.03081 -0.00000 -0.00000 -0.00001 -0.00001 -0.03082 D79 -0.01134 -0.00000 -0.00000 -0.00000 -0.00000 -0.01134 D80 3.11194 -0.00000 0.00000 -0.00001 -0.00000 3.11193 D81 -3.13253 0.00000 0.00000 0.00001 0.00001 -3.13252 D82 0.00120 0.00000 0.00000 0.00000 0.00001 0.00121 D83 0.00792 -0.00000 -0.00000 0.00000 0.00000 0.00793 D84 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 0.00000 0.00000 -0.00000 0.00000 3.13932 D87 -3.11653 0.00000 -0.00000 0.00000 0.00000 -3.11653 D88 0.01585 -0.00000 -0.00000 0.00000 0.00000 0.01585 D89 3.13870 -0.00000 -0.00000 0.00000 0.00000 3.13870 D90 0.00094 -0.00000 -0.00000 0.00000 0.00000 0.00094 D91 0.00628 -0.00000 -0.00000 0.00000 0.00000 0.00628 D92 -3.13148 0.00000 -0.00000 0.00000 0.00000 -3.13148 D93 3.14112 -0.00000 -0.00000 -0.00000 -0.00000 3.14112 D94 0.00305 -0.00000 -0.00000 -0.00000 -0.00000 0.00305 D95 -0.00430 -0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D96 3.14081 -0.00000 -0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13786 D100 0.00418 -0.00000 -0.00000 0.00000 0.00000 0.00418 D101 -3.11093 -0.00000 -0.00000 0.00000 0.00000 -3.11092 D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00001 3.13747 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10940 0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00001 0.00001 -3.13056 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00162 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 -0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 -0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14063 D114 0.00035 0.00000 -0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 -0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00001 -0.00001 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00001 -0.01000 D124 -3.13910 0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.829247D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963070 7.947481 6.664963 2 9 0 -2.011431 10.803164 2.889712 3 9 0 2.350535 9.529333 -0.057307 4 8 0 1.107013 8.410665 4.442311 5 7 0 1.134151 11.170760 5.057469 6 7 0 2.182780 10.901501 5.860778 7 7 0 2.701601 12.555780 4.412617 8 7 0 -0.483079 7.355965 6.490686 9 7 0 3.712716 4.224928 12.039297 10 6 0 3.095476 11.756177 5.439150 11 6 0 1.462070 12.153108 4.199058 12 6 0 -0.086746 10.392965 5.137947 13 6 0 -0.044989 9.172817 4.182741 14 6 0 -1.330264 8.307996 4.366152 15 6 0 -1.303642 7.079423 3.446984 16 6 0 -1.463276 7.860866 5.798779 17 6 0 -2.194711 7.255932 8.035847 18 6 0 -0.876009 7.013142 7.769683 19 6 0 2.938095 4.698230 11.320448 20 6 0 0.107470 6.424425 8.696817 21 6 0 -0.142999 6.371964 10.074296 22 6 0 0.779602 5.803756 10.938388 23 6 0 1.975773 5.285719 10.427639 24 6 0 2.242413 5.340223 9.055301 25 6 0 1.310178 5.907520 8.199264 26 6 0 0.061126 9.664447 2.744145 27 6 0 1.175346 9.353111 1.965877 28 6 0 1.265923 9.842402 0.671868 29 6 0 0.286752 10.640929 0.103440 30 6 0 -0.829744 10.957568 0.870873 31 6 0 -0.920155 10.467488 2.162851 32 1 0 4.075934 11.808977 5.890712 33 1 0 0.774332 12.537263 3.458035 34 1 0 0.973654 7.975158 5.303825 35 1 0 -2.195501 8.928315 4.118812 36 1 0 -2.751226 7.051417 8.938401 37 1 0 -1.057098 6.792497 10.479354 38 1 0 0.584391 5.766275 12.004021 39 1 0 3.171406 4.937479 8.667835 40 1 0 1.505818 5.947224 7.134000 41 1 0 1.965637 8.736286 2.373697 42 1 0 0.400134 11.002532 -0.911404 43 1 0 -1.629000 11.578387 0.483642 44 1 0 -0.935032 11.038170 4.903737 45 1 0 -0.171267 10.052953 6.171625 46 1 0 -0.415741 6.478944 3.655572 47 1 0 -2.191535 6.465279 3.611209 48 1 0 -1.283171 7.386065 2.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828360 0.000000 3 F 8.713528 5.416116 0.000000 4 O 4.660503 4.226027 4.800452 0.000000 5 N 5.455344 3.837836 5.507705 2.827946 0.000000 6 N 5.987714 5.140847 6.077394 3.061631 1.348121 7 N 7.641857 5.253910 5.409514 4.441348 2.188839 8 N 2.555507 5.214025 7.458493 2.799397 4.384314 9 N 9.343821 12.639381 13.278558 9.056726 10.180349 10 C 7.260493 5.786913 5.977024 4.017477 2.082112 11 C 6.584060 3.949930 5.078406 3.767110 1.345143 12 C 4.072518 2.987848 5.803177 2.416294 1.449838 13 C 4.022196 2.863014 4.882996 1.405475 2.479375 14 C 2.842632 2.978208 5.882766 2.440627 3.840140 15 C 3.723253 3.831157 5.624512 2.928163 5.027478 16 C 1.734116 4.173759 7.184892 2.957814 4.272185 17 C 1.716956 6.252931 9.556503 5.014806 5.939523 18 C 2.539531 6.282322 8.831964 4.117870 5.355617 19 C 8.188707 11.525855 12.374898 8.027690 9.185465 20 C 3.984513 7.575326 9.555443 4.800526 6.068494 21 C 4.696659 8.645509 10.901196 6.118667 7.058903 22 C 6.071681 9.877506 11.715506 7.007295 7.969670 23 C 6.755359 10.156788 11.317367 6.807656 8.011289 24 C 6.293534 9.271106 10.029953 5.656538 7.155841 25 C 4.977566 7.949324 9.075838 4.519038 6.132174 26 C 5.240854 2.369253 3.620467 2.355763 2.961728 27 C 6.417451 3.621004 2.346359 2.650585 3.586570 28 C 7.575770 4.072216 1.343909 4.036257 4.584256 29 C 7.801896 3.615422 2.349614 4.946990 5.053832 30 C 6.869000 2.344340 3.607707 4.795092 4.629246 31 C 5.549139 1.353472 4.062838 3.679113 3.618505 32 H 8.065866 6.861026 6.599448 4.739291 3.123412 33 H 6.731913 3.330249 4.887708 4.255383 2.134242 34 H 4.165484 4.768259 5.749174 0.974504 3.209100 35 H 2.834445 2.249362 6.202228 3.358453 4.122647 36 H 2.452821 7.156084 10.634416 6.078518 6.864894 37 H 4.417725 8.637064 11.407168 6.614207 7.305313 38 H 6.771092 10.732156 12.757567 8.027788 8.818462 39 H 7.120632 9.729068 9.893789 5.846349 7.485916 40 H 4.918535 7.346100 8.078364 3.670528 5.633422 41 H 6.582501 4.511688 2.585895 2.263279 3.717616 42 H 8.834354 4.505982 2.589181 5.989969 6.016189 43 H 7.291909 2.556637 4.508652 5.761188 5.359203 44 H 4.094779 2.295683 6.138689 3.359560 2.079118 45 H 3.531368 3.836662 6.740420 2.705852 2.048158 46 H 4.207364 4.672435 5.544604 2.582496 5.136207 47 H 3.481034 4.401164 6.593697 3.918632 5.940826 48 H 4.619228 3.528159 4.881593 3.307365 5.218794 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480448 6.441944 0.000000 9 N 9.224501 11.339828 7.628576 0.000000 10 C 1.319566 1.359512 5.768332 10.033078 0.000000 11 C 2.201649 1.320677 5.661073 11.375008 2.088874 12 C 2.435537 3.602603 3.348186 10.005460 3.474997 13 C 3.281328 4.363604 2.969762 10.016358 4.256153 14 C 4.615371 5.856770 2.477445 10.048894 5.712132 15 C 5.708750 6.853095 3.164478 10.350838 6.722574 16 C 4.747950 6.427275 1.301709 8.885663 6.007079 17 C 6.097830 8.074036 2.308075 7.753212 7.414925 18 C 5.302777 7.402028 1.381215 6.860040 6.610633 19 C 8.298136 10.464949 6.488034 1.157928 9.188529 20 C 5.691593 7.916906 2.466481 5.385885 6.925904 21 C 6.609061 8.853583 3.731779 4.830894 7.807820 22 C 7.330623 9.584863 4.877066 3.508256 8.428299 23 C 7.241276 9.463673 5.082467 2.596092 8.246550 24 C 6.413762 8.592417 4.250738 3.508548 7.414090 25 C 5.582991 7.776510 2.869321 4.832097 6.709121 26 C 3.968012 4.256255 4.434165 11.371998 4.565705 27 C 4.310764 4.309649 5.216595 11.584917 4.639531 28 C 5.374672 4.839090 6.565061 12.913607 5.453144 29 C 6.067105 5.297844 7.223610 13.977374 6.132089 30 C 5.829030 5.250583 6.683862 13.809275 6.075712 31 C 4.846776 4.747581 5.348156 12.568900 5.340426 32 H 2.099629 2.152039 6.401085 9.770099 1.080738 33 H 3.229957 2.150799 6.133833 12.303133 3.150019 34 H 3.214913 4.976158 1.978411 8.181276 4.337805 35 H 5.108547 6.101347 3.321213 10.943626 6.142844 36 H 6.974190 8.972962 3.350902 7.706306 8.280305 37 H 6.979396 9.173252 4.068964 5.637106 8.202783 38 H 8.164853 10.402373 5.836391 3.487609 9.234826 39 H 6.665321 8.738770 4.893293 3.488195 7.544854 40 H 5.159867 7.246298 2.520738 5.647888 6.256474 41 H 4.110358 4.391739 4.985088 10.808722 4.448964 42 H 7.003605 6.004542 8.298703 14.987655 6.939913 43 H 6.625815 5.928426 7.431457 14.701716 6.849039 44 H 3.264255 3.971075 4.035010 10.905873 4.128825 45 H 2.521547 4.196621 2.733637 9.136781 3.756208 46 H 5.583391 6.871599 2.968429 9.613095 6.584754 47 H 6.623840 7.853613 3.464611 10.531478 7.699835 48 H 6.029619 6.830795 4.169469 11.308872 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339705 1.550136 0.000000 14 C 4.754990 2.547371 1.559963 0.000000 15 C 5.827269 3.914045 2.551048 1.534591 0.000000 16 C 5.435080 2.956866 2.518795 1.506665 2.483360 17 C 7.216324 4.762595 4.810631 3.914175 4.677908 18 C 6.680960 4.355706 4.268600 3.669744 4.344306 19 C 10.414800 8.933252 8.936866 8.922530 9.254936 20 C 7.408278 5.334096 5.287133 4.936556 5.475491 21 C 8.397398 6.367037 6.524171 6.143349 6.765268 22 C 9.284321 7.446913 7.594030 7.342823 7.879617 23 C 9.285480 7.636674 7.628352 7.536953 7.918426 24 C 8.402823 6.804472 6.607785 6.599987 6.859486 25 C 7.418361 5.607340 5.350803 5.237076 5.548835 26 C 3.205128 2.506570 1.523982 2.531172 3.006481 27 C 3.592950 3.568780 2.536968 3.623763 3.675420 28 C 4.221244 4.698797 3.806976 4.768891 4.683801 29 C 4.521299 5.054428 4.348115 5.121330 5.137408 30 C 4.214088 4.367921 3.843129 4.414490 4.679843 31 C 3.558434 3.090521 2.553829 3.112254 3.643494 32 H 3.132476 4.460902 5.181555 6.618771 7.568377 33 H 1.081515 2.856847 3.537794 4.810478 5.840044 34 H 4.349060 2.645326 1.931023 2.509592 3.071853 35 H 4.876839 2.762369 2.165310 1.092980 2.159899 36 H 8.138826 5.719165 5.868590 4.950110 5.679079 37 H 8.632756 6.514260 6.807174 6.304173 7.042538 38 H 10.123211 8.306603 8.554125 8.274255 8.860694 39 H 8.657777 7.268974 6.956964 7.080247 7.202171 40 H 6.865041 5.126899 4.638899 4.612764 4.771691 41 H 3.906430 3.820725 2.739675 3.875083 3.819074 42 H 5.344937 6.099448 5.431051 6.173119 6.106487 43 H 4.867168 5.044435 4.688196 5.085133 5.397029 44 H 2.736011 1.091208 2.188962 2.810526 4.234346 45 H 3.312018 1.091441 2.178588 2.765481 4.189012 46 H 6.001474 4.198241 2.769895 2.164881 1.091995 47 H 6.785705 4.710391 3.502152 2.169639 1.092015 48 H 5.788085 4.239779 2.812112 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608793 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400448 26 C 3.861023 6.236334 5.758791 10.319556 6.777477 27 C 4.886742 7.252584 6.585414 10.596376 7.417756 28 C 6.136793 8.537798 7.935463 11.943656 8.799113 29 C 6.574818 8.974349 8.560615 12.967905 9.573775 30 C 5.854500 8.179369 7.946962 12.750276 9.092477 31 C 4.506598 6.814005 6.585668 11.490518 7.752102 32 H 6.802858 8.040697 7.145090 9.018838 7.253711 33 H 5.688115 7.593684 7.199295 11.311492 8.078139 34 H 2.489310 4.244969 3.229115 7.127204 3.829809 35 H 2.120823 4.259111 4.328718 9.803621 5.703619 36 H 3.488732 1.079879 2.209933 6.601516 2.936601 37 H 4.818109 2.734897 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673558 3.405615 39 H 6.185301 5.879613 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597580 2.150696 41 H 4.924935 7.180521 6.337258 9.863869 6.984220 42 H 7.639955 10.041092 9.638727 13.992987 10.647189 43 H 6.488305 8.720059 8.631039 13.624656 9.850628 44 H 3.342963 5.069736 4.941456 9.816829 6.063078 45 H 2.571681 3.923388 3.505838 8.053046 4.429503 46 H 2.756877 4.791164 4.174101 8.553916 5.068616 47 H 2.695086 4.494726 4.395870 9.426979 5.581264 48 H 3.437678 5.711740 5.399175 10.229325 6.521002 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086626 9.048492 7.955352 6.740397 27 C 8.739092 9.657147 9.422620 8.215950 7.123579 28 C 10.121001 11.043035 10.790844 9.565830 8.493935 29 C 10.854802 11.875910 11.752453 10.585741 9.433712 30 C 10.305453 11.423950 11.461787 10.391225 9.153554 31 C 8.942497 10.082144 10.175650 9.154046 7.887076 32 H 8.053749 8.509261 8.218715 7.431097 6.914189 33 H 9.089957 10.064583 10.129350 9.234827 8.168223 34 H 5.155049 6.041601 5.872886 4.756701 3.573785 35 H 6.798197 8.069741 8.394601 7.545754 6.169689 36 H 2.924853 4.245392 5.261182 5.279989 4.283670 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326799 9.130189 8.761991 7.500245 6.509130 42 H 11.934101 12.945611 12.796034 11.609950 10.478149 43 H 11.013431 12.183983 12.307523 11.286091 10.016402 44 H 7.009670 8.170439 8.489816 7.732932 6.498079 45 H 5.364822 6.456148 6.741658 6.029200 4.846711 46 H 6.425406 7.411082 7.280385 6.125320 4.893920 47 H 6.780612 7.934282 8.075985 7.110822 5.798563 48 H 7.825689 8.926537 8.915952 7.805385 6.523555 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533405 5.463426 6.244991 7.015323 7.070315 33 H 3.044893 3.539233 3.907258 3.884215 3.429563 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742985 4.022211 4.969752 5.021736 4.065989 36 H 7.287390 8.326574 9.605345 10.008518 9.167066 37 H 8.326583 9.166234 10.530201 11.147913 10.474846 38 H 10.060559 10.676092 12.062213 12.863696 12.365123 39 H 8.191958 8.270327 9.572075 10.686414 10.632181 40 H 5.930912 6.198288 7.549114 8.540829 8.353751 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990506 4.917599 4.969246 4.035043 45 H 3.457248 4.471181 5.688337 6.113785 5.417554 46 H 3.347467 3.694247 4.800348 5.516635 5.289992 47 H 4.007613 4.731023 5.656740 5.990192 5.435492 48 H 2.667848 3.178209 3.938759 4.281068 3.910988 31 32 33 34 35 31 C 0.000000 32 H 6.376319 0.000000 33 H 2.971995 4.165201 0.000000 34 H 4.434404 4.966563 4.925391 0.000000 35 H 2.796666 7.125219 4.720279 3.515153 0.000000 36 H 7.805795 8.861879 8.518126 5.285656 5.201924 37 H 9.093324 8.518728 9.255020 5.684078 6.805452 38 H 11.009709 9.277805 10.904872 7.065643 8.938837 39 H 9.467666 7.466463 9.520751 5.037278 8.088514 40 H 7.143561 6.520077 7.581320 2.783030 5.628323 41 H 3.371842 5.124859 4.128247 3.185749 4.516345 42 H 3.388286 7.773715 4.646227 6.937074 6.028497 43 H 2.134549 7.863577 3.942392 6.556769 4.534122 44 H 2.799706 5.165079 2.694301 3.631143 2.579996 45 H 4.099140 4.604481 3.798622 2.526094 3.094572 46 H 4.288489 7.319853 6.177259 2.624083 3.062932 47 H 4.442052 8.545901 6.759350 3.893983 2.514800 48 H 3.111692 7.776600 5.647133 3.725504 2.483802 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709135 2.464189 0.000000 39 H 6.294403 4.960135 4.302288 0.000000 40 H 4.753686 4.298188 4.959725 2.479197 0.000000 41 H 8.257295 8.866618 10.172116 7.449898 5.536315 42 H 11.070729 12.230998 13.937738 11.671617 9.565940 43 H 9.655868 11.097120 13.091939 11.581302 9.260904 44 H 5.955776 7.009148 8.973046 8.261338 6.070384 45 H 4.829125 5.474650 7.277600 6.600954 4.538258 46 H 5.804351 6.861024 8.438291 6.353465 4.009311 47 H 5.388486 6.968891 8.867562 7.527601 5.133115 48 H 6.710690 8.105465 9.918241 8.070902 5.680732 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484825 5.966557 4.506735 0.000000 45 H 4.552387 7.169206 6.066719 1.778070 0.000000 46 H 3.522749 6.479644 6.126782 4.755431 4.377651 47 H 4.896018 6.910676 6.020132 4.915360 4.848569 48 H 3.518307 5.183618 4.622017 4.442264 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358963 0.0722496 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921117534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000048 -0.000010 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. B after Tr= 0.000101 -0.000018 0.000004 Rot= 1.000000 0.000000 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000061 -0.000002704 -0.000001112 2 9 -0.000000920 -0.000001371 -0.000000320 3 9 0.000001105 0.000002817 0.000000834 4 8 0.000000449 0.000000938 0.000000149 5 7 -0.000001996 0.000001134 0.000001187 6 7 -0.000002290 0.000001362 0.000000834 7 7 -0.000002648 0.000002467 0.000001446 8 7 0.000000512 -0.000001123 -0.000000482 9 7 0.000001334 0.000001268 0.000000226 10 6 -0.000002727 0.000002097 0.000001932 11 6 -0.000002569 0.000000697 0.000001249 12 6 -0.000001431 -0.000000150 0.000000305 13 6 -0.000000044 -0.000000125 -0.000000124 14 6 0.000000535 -0.000001036 -0.000000595 15 6 0.000002159 -0.000000881 -0.000000733 16 6 0.000000461 -0.000001503 -0.000000809 17 6 0.000000282 -0.000002753 -0.000001360 18 6 0.000000445 -0.000001533 -0.000000538 19 6 0.000001208 0.000000657 0.000000005 20 6 0.000000620 -0.000000932 -0.000000602 21 6 0.000000243 -0.000001415 -0.000000699 22 6 0.000000261 -0.000000816 -0.000000417 23 6 0.000000898 0.000000286 -0.000000251 24 6 0.000001529 0.000000700 -0.000000140 25 6 0.000001073 0.000000197 -0.000000225 26 6 -0.000000127 0.000000518 0.000000237 27 6 0.000000385 0.000001482 0.000000470 28 6 0.000000535 0.000001860 0.000000748 29 6 0.000000068 0.000001184 0.000000482 30 6 -0.000000518 0.000000176 0.000000154 31 6 -0.000000359 -0.000000221 0.000000209 32 1 -0.000002756 0.000002950 0.000001974 33 1 -0.000002612 0.000000817 0.000001096 34 1 0.000000389 0.000000439 0.000000101 35 1 0.000000037 -0.000001899 -0.000000909 36 1 -0.000000021 -0.000003264 -0.000001400 37 1 -0.000000269 -0.000002314 -0.000000853 38 1 0.000000033 -0.000001285 -0.000000560 39 1 0.000001816 0.000001588 0.000000133 40 1 0.000001560 0.000000547 -0.000000174 41 1 0.000000830 0.000001990 0.000000521 42 1 0.000000104 0.000001511 0.000000536 43 1 -0.000000788 -0.000000464 -0.000000004 44 1 -0.000001813 -0.000000898 0.000000177 45 1 -0.000001461 -0.000000577 0.000000084 46 1 0.000002264 -0.000000168 -0.000000788 47 1 0.000002287 -0.000001665 -0.000001233 48 1 0.000001868 -0.000000586 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000080 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 4.09D-11 DEPred=-1.83D-11 R=-2.24D+00 Trust test=-2.24D+00 RLast= 2.66D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.06816701D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715217D-03 Quartic linear search produced a step of -0.71879. Iteration 1 RMS(Cart)= 0.00002720 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 -0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 -0.00000 0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 -0.00000 0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 0.00000 1.93274 A19 1.91822 0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 0.00000 1.90421 A21 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90671 -0.00000 0.00000 -0.00000 0.00000 1.90672 A26 1.92538 0.00000 -0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 -0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 0.00000 -0.00000 0.00000 -0.00000 2.15802 A42 1.92599 0.00000 0.00000 -0.00000 0.00000 1.92599 A43 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 -0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 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2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 -0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 0.00000 2.05547 A83 2.14913 0.00000 -0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14196 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 -0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 -0.00000 0.00001 -0.00000 0.00001 3.12095 D3 0.00717 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 -0.00000 0.00000 -0.00000 -3.11261 D5 1.23709 0.00000 0.00002 0.00000 0.00002 1.23712 D6 -0.88270 0.00000 0.00002 0.00000 0.00002 -0.88268 D7 -2.98090 0.00000 0.00002 0.00000 0.00002 -2.98087 D8 0.00621 0.00000 0.00000 -0.00000 0.00000 0.00621 D9 3.08474 -0.00000 -0.00001 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0.00000 3.13787 D100 0.00418 -0.00000 -0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 -0.00000 0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13747 0.00000 0.00000 -0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 0.00000 3.10939 D107 -3.13056 -0.00000 -0.00001 0.00000 -0.00001 -3.13057 D108 -0.00162 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 -0.00000 -3.13604 D113 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00001 -0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.033052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947555 6.664980 2 9 0 -2.011435 10.803166 2.889714 3 9 0 2.350515 9.529324 -0.057324 4 8 0 1.107024 8.410689 4.442314 5 7 0 1.134137 11.170774 5.057473 6 7 0 2.182758 10.901524 5.860796 7 7 0 2.701599 12.555779 4.412614 8 7 0 -0.483078 7.355948 6.490680 9 7 0 3.712700 4.224891 12.039293 10 6 0 3.095460 11.756191 5.439165 11 6 0 1.462070 12.153106 4.199048 12 6 0 -0.086757 10.392974 5.137943 13 6 0 -0.044987 9.172826 4.182739 14 6 0 -1.330250 8.307988 4.366147 15 6 0 -1.303597 7.079404 3.446995 16 6 0 -1.463265 7.860874 5.798779 17 6 0 -2.194694 7.255995 8.035863 18 6 0 -0.876004 7.013155 7.769687 19 6 0 2.938081 4.698198 11.320444 20 6 0 0.107469 6.424422 8.696817 21 6 0 -0.143003 6.371951 10.074296 22 6 0 0.779593 5.803734 10.938386 23 6 0 1.975763 5.285695 10.427636 24 6 0 2.242406 5.340207 9.055299 25 6 0 1.310175 5.907513 8.199264 26 6 0 0.061124 9.664453 2.744141 27 6 0 1.175338 9.353112 1.965869 28 6 0 1.265909 9.842398 0.671857 29 6 0 0.286736 10.640925 0.103432 30 6 0 -0.829756 10.957567 0.870870 31 6 0 -0.920161 10.467491 2.162850 32 1 0 4.075914 11.808996 5.890737 33 1 0 0.774339 12.537252 3.458013 34 1 0 0.973661 7.975165 5.303819 35 1 0 -2.195495 8.928287 4.118791 36 1 0 -2.751206 7.051514 8.938426 37 1 0 -1.057103 6.792483 10.479355 38 1 0 0.584379 5.766246 12.004018 39 1 0 3.171398 4.937461 8.667833 40 1 0 1.505818 5.947223 7.134001 41 1 0 1.965630 8.736285 2.373685 42 1 0 0.400113 11.002525 -0.911414 43 1 0 -1.629013 11.578385 0.483641 44 1 0 -0.935045 11.038176 4.903730 45 1 0 -0.171280 10.052961 6.171621 46 1 0 -0.415677 6.478953 3.655584 47 1 0 -2.191471 6.465236 3.611233 48 1 0 -1.283143 7.386035 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828324 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660493 4.226026 4.800454 0.000000 5 N 5.455284 3.837830 5.507730 2.827937 0.000000 6 N 5.987648 5.140842 6.077435 3.061626 1.348120 7 N 7.641798 5.253910 5.409532 4.441320 2.188839 8 N 2.555507 5.214034 7.458497 2.799412 4.384332 9 N 9.343824 12.639392 13.278580 9.056740 10.180377 10 C 7.260429 5.786911 5.977062 4.017459 2.082112 11 C 6.584005 3.949928 5.078413 3.767084 1.345142 12 C 4.072463 2.987838 5.803188 2.416292 1.449838 13 C 4.022173 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978218 5.882754 2.440626 3.840141 15 C 3.723289 3.831188 5.624491 2.928152 5.027475 16 C 1.734116 4.173755 7.184886 2.957816 4.272175 17 C 1.716956 6.252908 9.556496 5.014803 5.939480 18 C 2.539532 6.282318 8.831966 4.117876 5.355611 19 C 8.188709 11.525865 12.374919 8.027704 9.185492 20 C 3.984514 7.575329 9.555452 4.800538 6.068504 21 C 4.696658 8.645514 10.901209 6.118679 7.058916 22 C 6.071681 9.877514 11.715522 7.007309 7.969690 23 C 6.755361 10.156796 11.317385 6.807670 8.011313 24 C 6.293537 9.271113 10.029970 5.656552 7.155864 25 C 4.977570 7.949329 9.075850 4.519052 6.132190 26 C 5.240831 2.369252 3.620467 2.355764 2.961734 27 C 6.417433 3.621003 2.346359 2.650587 3.586588 28 C 7.575751 4.072216 1.343909 4.036259 4.584275 29 C 7.801874 3.615422 2.349614 4.946991 5.053846 30 C 6.868974 2.344341 3.607707 4.795093 4.629253 31 C 5.549111 1.353472 4.062838 3.679113 3.618507 32 H 8.065799 6.861024 6.599495 4.739275 3.123412 33 H 6.731864 3.330249 4.887694 4.255356 2.134242 34 H 4.165474 4.768258 5.749173 0.974504 3.209105 35 H 2.834440 2.249373 6.202209 3.358453 4.122660 36 H 2.452819 7.156052 10.634408 6.078513 6.864838 37 H 4.417722 8.637071 11.407181 6.614219 7.305325 38 H 6.771089 10.732164 12.757585 8.027802 8.818483 39 H 7.120637 9.729075 9.893806 5.846362 7.485941 40 H 4.918541 7.346103 8.078373 3.670542 5.633436 41 H 6.582488 4.511687 2.585894 2.263282 3.717639 42 H 8.834332 4.505982 2.589182 5.989970 6.016205 43 H 7.291881 2.556638 4.508652 5.761188 5.359206 44 H 4.094719 2.295672 6.138697 3.359559 2.079119 45 H 3.531302 3.836651 6.740431 2.705850 2.048157 46 H 4.207414 4.672452 5.544571 2.582472 5.136186 47 H 3.481086 4.401209 6.593678 3.918616 5.940823 48 H 4.619251 3.528196 4.881579 3.307366 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480462 6.441954 0.000000 9 N 9.224531 11.339852 7.628576 0.000000 10 C 1.319566 1.359512 5.768341 10.033103 0.000000 11 C 2.201648 1.320678 5.661087 11.375032 2.088874 12 C 2.435536 3.602604 3.348208 10.005486 3.474997 13 C 3.281329 4.363594 2.969775 10.016373 4.256148 14 C 4.615369 5.856765 2.477443 10.048890 5.712127 15 C 5.708739 6.853080 3.164451 10.350800 6.722558 16 C 4.747935 6.427261 1.301709 8.885663 6.007063 17 C 6.097777 8.073991 2.308075 7.753216 7.414873 18 C 5.302763 7.402017 1.381215 6.860041 6.610617 19 C 8.298164 10.464970 6.488034 1.157928 9.188552 20 C 5.691598 7.916909 2.466481 5.385886 6.925905 21 C 6.609068 8.853594 3.731782 4.830893 7.807825 22 C 7.330638 9.584880 4.877068 3.508256 8.428311 23 C 7.241299 9.463690 5.082466 2.596092 8.246568 24 C 6.413786 8.592430 4.250735 3.508548 7.414107 25 C 5.583008 7.776517 2.869316 4.832098 6.709130 26 C 3.968024 4.256252 4.434175 11.372013 4.565712 27 C 4.310793 4.309654 5.216601 11.584936 4.639553 28 C 5.374704 4.839102 6.565066 12.913627 5.453172 29 C 6.067129 5.297857 7.223616 13.977393 6.132112 30 C 5.829043 5.250591 6.683870 13.809291 6.075726 31 C 4.846782 4.747582 5.348164 12.568914 5.340431 32 H 2.099629 2.152039 6.401091 9.770123 1.080738 33 H 3.229956 2.150799 6.133847 12.303157 3.150019 34 H 3.214920 4.976147 1.978423 8.181290 4.337800 35 H 5.108556 6.101357 3.321218 10.943631 6.142853 36 H 6.974122 8.972903 3.350902 7.706313 8.280237 37 H 6.979399 9.173263 4.068971 5.637105 8.202786 38 H 8.164868 10.402393 5.836395 3.487609 9.234840 39 H 6.665351 8.738784 4.893287 3.488196 7.544875 40 H 5.159883 7.246299 2.520729 5.647889 6.256480 41 H 4.110395 4.391744 4.985093 10.808742 4.448991 42 H 7.003632 6.004558 8.298708 14.987674 6.939940 43 H 6.625824 5.928435 7.431465 14.701730 6.849050 44 H 3.264253 3.971083 4.035033 10.905899 4.128827 45 H 2.521540 4.196622 2.733660 9.136809 3.756205 46 H 5.583364 6.871558 2.968406 9.613057 6.584716 47 H 6.623825 7.853602 3.464562 10.531409 7.699817 48 H 6.029626 6.830797 4.169450 11.308845 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435069 2.956858 2.518793 1.506664 2.483360 17 C 7.216285 4.762560 4.810618 3.914174 4.677921 18 C 6.680954 4.355705 4.268602 3.669743 4.344294 19 C 10.414823 8.933277 8.936880 8.922526 9.254900 20 C 7.408286 5.334109 5.287143 4.936554 5.475468 21 C 8.397413 6.367053 6.524182 6.143350 6.765248 22 C 9.284340 7.446934 7.594043 7.342823 7.879591 23 C 9.285500 7.636697 7.628365 7.536950 7.918393 24 C 8.402838 6.804494 6.607797 6.599981 6.859448 25 C 7.418371 5.607358 5.350813 5.237070 5.548801 26 C 3.205121 2.506571 1.523981 2.531170 3.006484 27 C 3.592948 3.568789 2.536968 3.623754 3.675405 28 C 4.221247 4.698805 3.806976 4.768883 4.683790 29 C 4.521302 5.054432 4.348114 5.121326 5.137412 30 C 4.214089 4.367920 3.843129 4.414491 4.679861 31 C 3.558430 3.090517 2.553828 3.112258 3.643513 32 H 3.132475 4.460901 5.181551 6.618764 7.568358 33 H 1.081515 2.856848 3.537780 4.810476 5.840038 34 H 4.349052 2.645336 1.931025 2.509583 3.071822 35 H 4.876851 2.762382 2.165312 1.092980 2.159899 36 H 8.138773 5.719118 5.868573 4.950108 5.679099 37 H 8.632773 6.514276 6.807187 6.304179 7.042526 38 H 10.123234 8.306625 8.554139 8.274257 8.860670 39 H 8.657792 7.268997 6.956976 7.080239 7.202127 40 H 6.865045 5.126914 4.638907 4.612755 4.771652 41 H 3.906429 3.820737 2.739676 3.875071 3.819044 42 H 5.344943 6.099452 5.431050 6.173115 6.106491 43 H 4.867171 5.044431 4.688196 5.085137 5.397054 44 H 2.736020 1.091208 2.188964 2.810536 4.234358 45 H 3.312021 1.091441 2.178587 2.765480 4.189007 46 H 6.001441 4.198230 2.769883 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788089 4.239789 2.812119 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715933 3.024265 2.501930 3.721212 1.401048 22 C 5.973090 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539918 4.939368 3.765108 2.454999 2.421155 25 C 4.155709 3.758884 2.487239 3.722135 1.400448 26 C 3.861019 6.236321 5.758793 10.319571 6.777485 27 C 4.886737 7.252575 6.585416 10.596394 7.417765 28 C 6.136787 8.537789 7.935464 11.943674 8.799122 29 C 6.574813 8.974336 8.560616 12.967922 9.573783 30 C 5.854496 8.179353 7.946961 12.750290 9.092483 31 C 4.506595 6.813987 6.585667 11.490531 7.752107 32 H 6.802840 8.040641 7.145070 9.018859 7.253708 33 H 5.688108 7.593652 7.199292 11.311515 8.078149 34 H 2.489308 4.244966 3.229121 7.127218 3.829821 35 H 2.120824 4.259110 4.328722 9.803626 5.703623 36 H 3.488731 1.079879 2.209934 6.601522 2.936604 37 H 4.818114 2.734888 2.724665 4.588568 2.160819 38 H 6.861873 5.068417 4.649415 2.673559 3.405615 39 H 6.185298 5.879619 4.636446 2.673580 3.405811 40 H 3.776286 4.027410 2.685774 4.597580 2.150696 41 H 4.924930 7.180516 6.337263 9.863889 6.984231 42 H 7.639950 10.041079 9.638727 13.993005 10.647196 43 H 6.488301 8.720041 8.631038 13.624670 9.850634 44 H 3.342959 5.069700 4.941456 9.816855 6.063091 45 H 2.571670 3.923343 3.505834 8.053074 4.429517 46 H 2.756887 4.791193 4.174100 8.553880 5.068598 47 H 2.695077 4.494736 4.395839 9.426911 5.581215 48 H 3.437677 5.711748 5.399166 10.229298 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038246 9.086639 9.048506 7.955364 6.740407 27 C 8.739104 9.657162 9.422636 8.215964 7.123591 28 C 10.121012 11.043049 10.790860 9.565844 8.493947 29 C 10.854812 11.875924 11.752467 10.585754 9.433722 30 C 10.305462 11.423961 11.461799 10.391237 9.153562 31 C 8.942505 10.082154 10.175661 9.154056 7.887084 32 H 8.053749 8.509270 8.218731 7.431113 6.914196 33 H 9.089975 10.064605 10.129370 9.234841 8.168232 34 H 5.155063 6.041616 5.872900 4.756714 3.573797 35 H 6.798207 8.069750 8.394606 7.545754 6.169689 36 H 2.924846 4.245390 5.261188 5.280000 4.283680 37 H 1.084665 2.135833 3.386939 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326813 9.130206 8.762009 7.500262 6.509143 42 H 11.934111 12.945625 12.796049 11.609964 10.478159 43 H 11.013439 12.183993 12.307534 11.286102 10.016409 44 H 7.009688 8.170461 8.489839 7.732954 6.498096 45 H 5.364840 6.456171 6.741682 6.029224 4.846729 46 H 6.425392 7.411059 7.280353 6.125281 4.893887 47 H 6.780567 7.934228 8.075921 7.110753 5.798500 48 H 7.825675 8.926518 8.915927 7.805357 6.523530 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533414 5.463451 6.245025 7.015351 7.070332 33 H 3.044875 3.539215 3.907242 3.884202 3.429553 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742978 4.022197 4.969736 5.021723 4.065982 36 H 7.287373 8.326563 9.605333 10.008501 9.167043 37 H 8.326595 9.166246 10.530213 11.147923 10.474856 38 H 10.060573 10.676108 12.062229 12.863710 12.365135 39 H 8.191970 8.270341 9.572091 10.686427 10.632193 40 H 5.930920 6.198297 7.549123 8.540837 8.353758 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990513 4.917605 4.969248 4.035040 45 H 3.457249 4.471188 5.688344 6.113788 5.417552 46 H 3.347458 3.694219 4.800325 5.516627 5.289998 47 H 4.007620 4.731010 5.656734 5.990205 5.435522 48 H 2.667862 3.178202 3.938755 4.281080 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376327 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966558 4.925380 0.000000 35 H 2.796664 7.125226 4.720293 3.515151 0.000000 36 H 7.805771 8.861806 8.518082 5.285653 5.201921 37 H 9.093333 8.518725 9.255042 5.684093 6.805467 38 H 11.009720 9.277815 10.904898 7.065658 8.938849 39 H 9.467676 7.466485 9.520763 5.037289 8.088511 40 H 7.143567 6.520083 7.581321 2.783039 5.628318 41 H 3.371842 5.124890 4.128230 3.185749 4.516329 42 H 3.388286 7.773749 4.646216 6.937074 6.028483 43 H 2.134549 7.863591 3.942387 6.556769 4.534119 44 H 2.799702 5.165080 2.694313 3.631152 2.580018 45 H 4.099135 4.604477 3.798627 2.526105 3.094584 46 H 4.288496 7.319812 6.177229 2.624041 3.062932 47 H 4.442082 8.545877 6.759355 3.893943 2.514807 48 H 3.111722 7.776602 5.647137 3.725486 2.483792 36 37 38 39 40 36 H 0.000000 37 H 2.304679 0.000000 38 H 4.709129 2.464187 0.000000 39 H 6.294416 4.960135 4.302288 0.000000 40 H 4.753700 4.298188 4.959725 2.479196 0.000000 41 H 8.257289 8.866633 10.172134 7.449915 5.536326 42 H 11.070711 12.231008 13.937753 11.671632 9.565949 43 H 9.655841 11.097128 13.091950 11.581313 9.260910 44 H 5.955727 7.009165 8.973069 8.261359 6.070397 45 H 4.829070 5.474667 7.277623 6.600978 4.538273 46 H 5.804390 6.861019 8.438271 6.353419 4.009272 47 H 5.388507 6.968858 8.867512 7.527526 5.133048 48 H 6.710704 8.105456 9.918223 8.070870 5.680705 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966559 4.506730 0.000000 45 H 4.552400 7.169209 6.066715 1.778070 0.000000 46 H 3.522703 6.479636 6.126795 4.755431 4.377637 47 H 4.895986 6.910690 6.020174 4.915377 4.848560 48 H 3.518286 5.183629 4.622050 4.442283 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925703500 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000031 0.000002 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. B after Tr= -0.000079 0.000012 -0.000002 Rot= 1.000000 -0.000000 -0.000001 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2725 2709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000003069 -0.000001286 2 9 -0.000001018 -0.000001314 -0.000000268 3 9 0.000001011 0.000002907 0.000000926 4 8 0.000000375 0.000000776 0.000000268 5 7 -0.000001966 0.000000698 0.000000819 6 7 -0.000002067 0.000001375 0.000001119 7 7 -0.000002979 0.000002199 0.000001713 8 7 0.000000672 -0.000000728 -0.000000443 9 7 0.000001302 0.000001231 0.000000148 10 6 -0.000002578 0.000002193 0.000001682 11 6 -0.000002605 0.000001254 0.000001236 12 6 -0.000001368 -0.000000260 0.000000309 13 6 -0.000000059 -0.000000021 0.000000073 14 6 0.000000581 -0.000001075 -0.000000616 15 6 0.000001816 -0.000000876 -0.000000907 16 6 0.000000452 -0.000001544 -0.000000683 17 6 0.000000165 -0.000002724 -0.000001154 18 6 0.000000455 -0.000001462 -0.000000823 19 6 0.000001037 0.000000848 -0.000000069 20 6 0.000000603 -0.000000901 -0.000000550 21 6 0.000000208 -0.000001404 -0.000000622 22 6 0.000000460 -0.000000895 -0.000000488 23 6 0.000001007 0.000000172 -0.000000132 24 6 0.000001327 0.000000720 -0.000000052 25 6 0.000001247 0.000000096 -0.000000285 26 6 0.000000012 0.000000354 0.000000145 27 6 0.000000524 0.000001474 0.000000467 28 6 0.000000547 0.000001847 0.000000573 29 6 0.000000069 0.000001187 0.000000474 30 6 -0.000000431 0.000000092 0.000000165 31 6 -0.000000473 -0.000000238 -0.000000011 32 1 -0.000002791 0.000002927 0.000001990 33 1 -0.000002568 0.000000827 0.000001074 34 1 0.000000510 0.000000615 0.000000059 35 1 0.000000107 -0.000001720 -0.000000707 36 1 0.000000029 -0.000003339 -0.000001368 37 1 -0.000000281 -0.000002232 -0.000000858 38 1 0.000000047 -0.000001262 -0.000000547 39 1 0.000001822 0.000001555 0.000000121 40 1 0.000001509 0.000000550 -0.000000199 41 1 0.000000859 0.000002028 0.000000602 42 1 0.000000127 0.000001501 0.000000597 43 1 -0.000000812 -0.000000464 0.000000045 44 1 -0.000001862 -0.000000913 0.000000132 45 1 -0.000001487 -0.000000561 0.000000174 46 1 0.000002236 -0.000000203 -0.000000695 47 1 0.000002264 -0.000001610 -0.000001332 48 1 0.000001983 -0.000000614 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003339 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000040 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -6.59D-11 DEPred=-2.03D-11 R= 3.24D+00 Trust test= 3.24D+00 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-5.34470878D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715222D-03 Quartic linear search produced a step of -0.16309. Iteration 1 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 0.00000 -0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 -0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 -0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.384060D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947539 6.664973 2 9 0 -2.011434 10.803168 2.889717 3 9 0 2.350514 9.529328 -0.057324 4 8 0 1.107024 8.410687 4.442313 5 7 0 1.134138 11.170773 5.057475 6 7 0 2.182763 10.901517 5.860790 7 7 0 2.701596 12.555780 4.412615 8 7 0 -0.483077 7.355947 6.490679 9 7 0 3.712700 4.224903 12.039299 10 6 0 3.095463 11.756187 5.439159 11 6 0 1.462066 12.153108 4.199053 12 6 0 -0.086755 10.392971 5.137946 13 6 0 -0.044986 9.172825 4.182739 14 6 0 -1.330250 8.307986 4.366146 15 6 0 -1.303596 7.079404 3.446991 16 6 0 -1.463265 7.860869 5.798776 17 6 0 -2.194698 7.255979 8.035856 18 6 0 -0.876005 7.013149 7.769684 19 6 0 2.938081 4.698207 11.320449 20 6 0 0.107468 6.424420 8.696817 21 6 0 -0.142998 6.371966 10.074296 22 6 0 0.779598 5.803753 10.938389 23 6 0 1.975763 5.285701 10.427639 24 6 0 2.242400 5.340195 9.055300 25 6 0 1.310168 5.907498 8.199263 26 6 0 0.061124 9.664454 2.744142 27 6 0 1.175338 9.353114 1.965869 28 6 0 1.265909 9.842403 0.671858 29 6 0 0.286736 10.640931 0.103435 30 6 0 -0.829755 10.957573 0.870874 31 6 0 -0.920160 10.467495 2.162853 32 1 0 4.075919 11.808989 5.890725 33 1 0 0.774331 12.537258 3.458023 34 1 0 0.973662 7.975163 5.303818 35 1 0 -2.195495 8.928286 4.118790 36 1 0 -2.751211 7.051491 8.938417 37 1 0 -1.057093 6.792510 10.479355 38 1 0 0.584389 5.766279 12.004022 39 1 0 3.171387 4.937439 8.667834 40 1 0 1.505807 5.947195 7.133999 41 1 0 1.965629 8.736286 2.373683 42 1 0 0.400113 11.002533 -0.911411 43 1 0 -1.629012 11.578392 0.483646 44 1 0 -0.935045 11.038173 4.903737 45 1 0 -0.171276 10.052956 6.171624 46 1 0 -0.415673 6.478956 3.655577 47 1 0 -2.191467 6.465233 3.611231 48 1 0 -1.283145 7.386037 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660495 4.226027 4.800454 0.000000 5 N 5.455293 3.837829 5.507729 2.827938 0.000000 6 N 5.987660 5.140840 6.077427 3.061622 1.348120 7 N 7.641807 5.253905 5.409530 4.441322 2.188839 8 N 2.555507 5.214033 7.458497 2.799411 4.384331 9 N 9.343823 12.639388 13.278583 9.056740 10.180371 10 C 7.260440 5.786907 5.977054 4.017458 2.082112 11 C 6.584012 3.949924 5.078416 3.767088 1.345142 12 C 4.072470 2.987839 5.803188 2.416292 1.449838 13 C 4.022176 2.863013 4.882997 1.405475 2.479373 14 C 2.842633 2.978219 5.882754 2.440625 3.840142 15 C 3.723285 3.831189 5.624489 2.928150 5.027474 16 C 1.734116 4.173756 7.184886 2.957817 4.272177 17 C 1.716956 6.252910 9.556497 5.014805 5.939487 18 C 2.539531 6.282318 8.831967 4.117877 5.355612 19 C 8.188708 11.525861 12.374921 8.027704 9.185486 20 C 3.984514 7.575327 9.555454 4.800539 6.068503 21 C 4.696658 8.645506 10.901205 6.118674 7.058903 22 C 6.071681 9.877506 11.715520 7.007305 7.969677 23 C 6.755360 10.156793 11.317388 6.807670 8.011308 24 C 6.293536 9.271116 10.029977 5.656558 7.155871 25 C 4.977569 7.949333 9.075858 4.519059 6.132200 26 C 5.240833 2.369252 3.620467 2.355764 2.961733 27 C 6.417434 3.621003 2.346359 2.650587 3.586588 28 C 7.575752 4.072216 1.343909 4.036259 4.584274 29 C 7.801875 3.615422 2.349614 4.946992 5.053844 30 C 6.868976 2.344340 3.607707 4.795093 4.629250 31 C 5.549113 1.353472 4.062838 3.679113 3.618505 32 H 8.065812 6.861020 6.599482 4.739272 3.123412 33 H 6.731869 3.330244 4.887705 4.255361 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209105 35 H 2.834441 2.249373 6.202208 3.358453 4.122660 36 H 2.452820 7.156055 10.634408 6.078515 6.864847 37 H 4.417722 8.637057 11.407172 6.614211 7.305304 38 H 6.771089 10.732153 12.757579 8.027795 8.818463 39 H 7.120636 9.729082 9.893819 5.846372 7.485955 40 H 4.918540 7.346114 8.078387 3.670557 5.633458 41 H 6.582489 4.511688 2.585895 2.263282 3.717639 42 H 8.834333 4.505982 2.589182 5.989970 6.016203 43 H 7.291883 2.556638 4.508652 5.761189 5.359204 44 H 4.094725 2.295673 6.138700 3.359559 2.079119 45 H 3.531313 3.836653 6.740431 2.705849 2.048157 46 H 4.207413 4.672451 5.544565 2.582468 5.136183 47 H 3.481078 4.401213 6.593677 3.918613 5.940822 48 H 4.619246 3.528197 4.881579 3.307369 5.218806 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441953 0.000000 9 N 9.224525 11.339849 7.628576 0.000000 10 C 1.319566 1.359512 5.768341 10.033099 0.000000 11 C 2.201648 1.320678 5.661085 11.375028 2.088874 12 C 2.435536 3.602604 3.348205 10.005479 3.474997 13 C 3.281326 4.363593 2.969774 10.016370 4.256146 14 C 4.615368 5.856765 2.477443 10.048890 5.712126 15 C 5.708736 6.853078 3.164453 10.350805 6.722555 16 C 4.747938 6.427263 1.301709 8.885663 6.007065 17 C 6.097788 8.073999 2.308075 7.753214 7.414884 18 C 5.302768 7.402020 1.381215 6.860040 6.610622 19 C 8.298158 10.464968 6.488033 1.157928 9.188549 20 C 5.691599 7.916910 2.466481 5.385886 6.925907 21 C 6.609057 8.853582 3.731780 4.830893 7.807815 22 C 7.330626 9.584867 4.877066 3.508256 8.428300 23 C 7.241295 9.463689 5.082466 2.596092 8.246566 24 C 6.413794 8.592442 4.250737 3.508548 7.414118 25 C 5.583019 7.776530 2.869319 4.832098 6.709144 26 C 3.968018 4.256249 4.434174 11.372012 4.565706 27 C 4.310786 4.309652 5.216601 11.584937 4.639546 28 C 5.374697 4.839099 6.565066 12.913629 5.453164 29 C 6.067122 5.297851 7.223616 13.977393 6.132103 30 C 5.829037 5.250584 6.683869 13.809289 6.075718 31 C 4.846777 4.747577 5.348164 12.568912 5.340425 32 H 2.099629 2.152039 6.401092 9.770120 1.080738 33 H 3.229956 2.150799 6.133846 12.303152 3.150019 34 H 3.214917 4.976148 1.978423 8.181289 4.337799 35 H 5.108556 6.101356 3.321217 10.943631 6.142852 36 H 6.974137 8.972914 3.350902 7.706310 8.280252 37 H 6.979381 9.173242 4.068967 5.637105 8.202768 38 H 8.164850 10.402373 5.836393 3.487609 9.234821 39 H 6.665366 8.738805 4.893290 3.488195 7.544894 40 H 5.159907 7.246326 2.520734 5.647888 6.256507 41 H 4.110388 4.391745 4.985093 10.808745 4.448985 42 H 7.003624 6.004552 8.298708 14.987675 6.939931 43 H 6.625818 5.928428 7.431464 14.701728 6.849043 44 H 3.264254 3.971082 4.035027 10.905890 4.128827 45 H 2.521542 4.196622 2.733656 9.136799 3.756206 46 H 5.583358 6.871555 2.968411 9.613065 6.584710 47 H 6.623822 7.853601 3.464562 10.531410 7.699815 48 H 6.029625 6.830797 4.169453 11.308851 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551045 1.534591 0.000000 16 C 5.435071 2.956859 2.518793 1.506664 2.483360 17 C 7.216290 4.762565 4.810620 3.914174 4.677919 18 C 6.680955 4.355704 4.268602 3.669743 4.344294 19 C 10.414819 8.933270 8.936878 8.922527 9.254904 20 C 7.408285 5.334105 5.287142 4.936554 5.475470 21 C 8.397399 6.367040 6.524175 6.143348 6.765251 22 C 9.284327 7.446921 7.594037 7.342821 7.879595 23 C 9.285497 7.636690 7.628364 7.536951 7.918397 24 C 8.402847 6.804496 6.607801 6.599983 6.859451 25 C 7.418382 5.607363 5.350819 5.237073 5.548803 26 C 3.205121 2.506572 1.523981 2.531170 3.006483 27 C 3.592951 3.568789 2.536969 3.623754 3.675403 28 C 4.221249 4.698805 3.806976 4.768882 4.683789 29 C 4.521301 5.054432 4.348115 5.121326 5.137412 30 C 4.214086 4.367920 3.843129 4.414491 4.679861 31 C 3.558427 3.090518 2.553829 3.112258 3.643514 32 H 3.132476 4.460901 5.181548 6.618763 7.568354 33 H 1.081515 2.856848 3.537783 4.810477 5.840040 34 H 4.349054 2.645334 1.931024 2.509583 3.071822 35 H 4.876850 2.762384 2.165312 1.092980 2.159899 36 H 8.138782 5.719125 5.868576 4.950109 5.679096 37 H 8.632750 6.514256 6.807175 6.304174 7.042529 38 H 10.123213 8.306607 8.554130 8.274253 8.860675 39 H 8.657809 7.269004 6.956984 7.080243 7.202130 40 H 6.865069 5.126929 4.638920 4.612761 4.771652 41 H 3.906434 3.820738 2.739676 3.875070 3.819041 42 H 5.344942 6.099453 5.431050 6.173114 6.106491 43 H 4.867167 5.044432 4.688196 5.085137 5.397055 44 H 2.736019 1.091208 2.188964 2.810535 4.234358 45 H 3.312021 1.091441 2.178587 2.765482 4.189007 46 H 6.001439 4.198228 2.769880 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788091 4.239791 2.812121 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487239 3.722135 1.400448 26 C 3.861019 6.236322 5.758793 10.319570 6.777485 27 C 4.886737 7.252576 6.585416 10.596395 7.417766 28 C 6.136787 8.537790 7.935465 11.943676 8.799122 29 C 6.574813 8.974337 8.560616 12.967922 9.573783 30 C 5.854497 8.179354 7.946961 12.750289 9.092483 31 C 4.506595 6.813989 6.585667 11.490530 7.752107 32 H 6.802843 8.040654 7.145077 9.018857 7.253712 33 H 5.688108 7.593655 7.199292 11.311510 8.078147 34 H 2.489309 4.244969 3.229122 7.127218 3.829822 35 H 2.120824 4.259110 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734893 2.724664 4.588568 2.160819 38 H 6.861871 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776289 4.027406 2.685774 4.597580 2.150696 41 H 4.924930 7.180517 6.337263 9.863891 6.984232 42 H 7.639950 10.041080 9.638727 13.993005 10.647196 43 H 6.488302 8.720042 8.631037 13.624668 9.850633 44 H 3.342958 5.069702 4.941452 9.816846 6.063085 45 H 2.571672 3.923350 3.505833 8.053064 4.429512 46 H 2.756889 4.791194 4.174104 8.553888 5.068604 47 H 2.695075 4.494729 4.395836 9.426912 5.581214 48 H 3.437677 5.711746 5.399167 10.229305 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086633 9.048505 7.955369 6.740413 27 C 8.739099 9.657158 9.422637 8.215971 7.123598 28 C 10.121008 11.043045 10.790861 9.565851 8.493954 29 C 10.854806 11.875919 11.752468 10.585760 9.433728 30 C 10.305455 11.423955 11.461798 10.391242 9.153568 31 C 8.942498 10.082148 10.175660 9.154060 7.887089 32 H 8.053741 8.509260 8.218730 7.431125 6.914211 33 H 9.089961 10.064591 10.129366 9.234850 8.168243 34 H 5.155059 6.041612 5.872900 4.756719 3.573804 35 H 6.798203 8.069747 8.394605 7.545757 6.169691 36 H 2.924850 4.245392 5.261186 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150513 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326810 9.130203 8.762011 7.500269 6.509151 42 H 11.934106 12.945620 12.796050 11.609971 10.478165 43 H 11.013432 12.183986 12.307533 11.286106 10.016415 44 H 7.009672 8.170445 8.489831 7.732954 6.498099 45 H 5.364824 6.456155 6.741674 6.029224 4.846733 46 H 6.425400 7.411068 7.280361 6.125287 4.893892 47 H 6.780570 7.934231 8.075922 7.110751 5.798496 48 H 7.825678 8.926522 8.915933 7.805363 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533407 5.463442 6.245013 7.015340 7.070322 33 H 3.044879 3.539224 3.907251 3.884207 3.429554 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022196 4.969735 5.021723 4.065982 36 H 7.287376 8.326565 9.605334 10.008502 9.167045 37 H 8.326584 9.166237 10.530204 11.147912 10.474844 38 H 10.060564 10.676101 12.062222 12.863701 12.365125 39 H 8.191979 8.270352 9.572102 10.686438 10.632203 40 H 5.930933 6.198311 7.549136 8.540850 8.353770 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990515 4.917607 4.969250 4.035042 45 H 3.457249 4.471188 5.688344 6.113788 5.417552 46 H 3.347454 3.694213 4.800320 5.516623 5.289995 47 H 4.007621 4.731009 5.656734 5.990207 5.435525 48 H 2.667864 3.178203 3.938756 4.281081 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376319 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966556 4.925383 0.000000 35 H 2.796664 7.125225 4.720292 3.515151 0.000000 36 H 7.805773 8.861823 8.518087 5.285656 5.201921 37 H 9.093321 8.518709 9.255018 5.684085 6.805461 38 H 11.009710 9.277798 10.904877 7.065652 8.938844 39 H 9.467685 7.466505 9.520780 5.037298 8.088515 40 H 7.143579 6.520110 7.581344 2.783055 5.628323 41 H 3.371842 5.124881 4.128241 3.185749 4.516328 42 H 3.388286 7.773736 4.646221 6.937074 6.028482 43 H 2.134549 7.863582 3.942386 6.556769 4.534119 44 H 2.799703 5.165081 2.694311 3.631150 2.580019 45 H 4.099136 4.604479 3.798626 2.526102 3.094587 46 H 4.288493 7.319805 6.177229 2.624040 3.062932 47 H 4.442085 8.545873 6.759358 3.893941 2.514809 48 H 3.111723 7.776599 5.647141 3.725489 2.483791 36 37 38 39 40 36 H 0.000000 37 H 2.304690 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294410 4.960135 4.302289 0.000000 40 H 4.753693 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866625 10.172128 7.449927 5.536340 42 H 11.070713 12.230997 13.937745 11.671643 9.565961 43 H 9.655844 11.097115 13.091939 11.581322 9.260921 44 H 5.955731 7.009142 8.973048 8.261365 6.070410 45 H 4.829079 5.474644 7.277603 6.600983 4.538287 46 H 5.804389 6.861027 8.438280 6.353424 4.009274 47 H 5.388499 6.968862 8.867517 7.527522 5.133039 48 H 6.710700 8.105458 9.918228 8.070876 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484837 5.966562 4.506732 0.000000 45 H 4.552399 7.169209 6.066716 1.778070 0.000000 46 H 3.522696 6.479632 6.126792 4.755429 4.377636 47 H 4.895984 6.910692 6.020178 4.915378 4.848560 48 H 3.518287 5.183630 4.622050 4.442284 4.752134 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925342885 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000019 -0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3451. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2072 1015. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 -0.000002995 -0.000001264 2 9 -0.000000961 -0.000001301 -0.000000223 3 9 0.000001053 0.000002896 0.000000894 4 8 0.000000398 0.000000806 0.000000263 5 7 -0.000001917 0.000000657 0.000000722 6 7 -0.000002068 0.000001475 0.000001241 7 7 -0.000002882 0.000002051 0.000001619 8 7 0.000000630 -0.000000853 -0.000000536 9 7 0.000001251 0.000001258 0.000000124 10 6 -0.000002642 0.000002280 0.000001734 11 6 -0.000002600 0.000001322 0.000001290 12 6 -0.000001411 -0.000000346 0.000000253 13 6 -0.000000126 0.000000085 -0.000000049 14 6 0.000000494 -0.000001162 -0.000000631 15 6 0.000001804 -0.000000851 -0.000000918 16 6 0.000000393 -0.000001543 -0.000000839 17 6 0.000000192 -0.000002566 -0.000001084 18 6 0.000000435 -0.000001561 -0.000000696 19 6 0.000001327 0.000000667 0.000000172 20 6 0.000000652 -0.000000938 -0.000000575 21 6 0.000000205 -0.000001414 -0.000000728 22 6 0.000000307 -0.000000936 -0.000000455 23 6 0.000000861 0.000000251 -0.000000249 24 6 0.000001419 0.000000763 -0.000000137 25 6 0.000001083 0.000000212 -0.000000263 26 6 -0.000000035 0.000000355 0.000000163 27 6 0.000000521 0.000001540 0.000000483 28 6 0.000000503 0.000001838 0.000000640 29 6 0.000000073 0.000001170 0.000000450 30 6 -0.000000431 0.000000086 0.000000161 31 6 -0.000000489 -0.000000347 0.000000037 32 1 -0.000002822 0.000002959 0.000002014 33 1 -0.000002577 0.000000794 0.000001037 34 1 0.000000559 0.000000563 0.000000110 35 1 0.000000149 -0.000001711 -0.000000680 36 1 0.000000053 -0.000003278 -0.000001359 37 1 -0.000000288 -0.000002297 -0.000000879 38 1 0.000000054 -0.000001337 -0.000000541 39 1 0.000001858 0.000001598 0.000000160 40 1 0.000001532 0.000000622 -0.000000192 41 1 0.000000879 0.000002036 0.000000600 42 1 0.000000123 0.000001504 0.000000590 43 1 -0.000000810 -0.000000463 0.000000039 44 1 -0.000001866 -0.000000886 0.000000098 45 1 -0.000001481 -0.000000562 0.000000216 46 1 0.000002237 -0.000000227 -0.000000683 47 1 0.000002256 -0.000001609 -0.000001347 48 1 0.000001991 -0.000000606 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000054 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -3.32D-11 DEPred=-1.38D-11 R= 2.40D+00 Trust test= 2.40D+00 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.08994930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715223D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 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2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.823362D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947539 6.664978 2 9 0 -2.011434 10.803165 2.889712 3 9 0 2.350519 9.529323 -0.057321 4 8 0 1.107020 8.410683 4.442313 5 7 0 1.134143 11.170771 5.057470 6 7 0 2.182763 10.901519 5.860794 7 7 0 2.701606 12.555774 4.412614 8 7 0 -0.483078 7.355956 6.490684 9 7 0 3.712705 4.224897 12.039292 10 6 0 3.095466 11.756186 5.439164 11 6 0 1.462076 12.153103 4.199047 12 6 0 -0.086753 10.392974 5.137942 13 6 0 -0.044988 9.172825 4.182739 14 6 0 -1.330255 8.307992 4.366150 15 6 0 -1.303611 7.079410 3.446995 16 6 0 -1.463268 7.860875 5.798781 17 6 0 -2.194698 7.255983 8.035861 18 6 0 -0.876005 7.013155 7.769688 19 6 0 2.938085 4.698203 11.320444 20 6 0 0.107470 6.424425 8.696819 21 6 0 -0.143008 6.371940 10.074295 22 6 0 0.779589 5.803724 10.938385 23 6 0 1.975766 5.285700 10.427636 24 6 0 2.242415 5.340226 9.055301 25 6 0 1.310182 5.907531 8.199266 26 6 0 0.061123 9.664450 2.744141 27 6 0 1.175339 9.353110 1.965870 28 6 0 1.265911 9.842396 0.671858 29 6 0 0.286737 10.640922 0.103432 30 6 0 -0.829755 10.957564 0.870869 31 6 0 -0.920161 10.467489 2.162849 32 1 0 4.075919 11.808990 5.890737 33 1 0 0.774347 12.537250 3.458011 34 1 0 0.973658 7.975165 5.303821 35 1 0 -2.195497 8.928297 4.118798 36 1 0 -2.751211 7.051494 8.938422 37 1 0 -1.057113 6.792461 10.479354 38 1 0 0.584370 5.766225 12.004016 39 1 0 3.171412 4.937492 8.667835 40 1 0 1.505830 5.947252 7.134005 41 1 0 1.965631 8.736285 2.373687 42 1 0 0.400115 11.002521 -0.911415 43 1 0 -1.629012 11.578382 0.483639 44 1 0 -0.935039 11.038178 4.903727 45 1 0 -0.171278 10.052963 6.171620 46 1 0 -0.415699 6.478949 3.655587 47 1 0 -2.191493 6.465252 3.611228 48 1 0 -1.283149 7.386043 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455300 3.837834 5.507723 2.827939 0.000000 6 N 5.987663 5.140845 6.077430 3.061629 1.348120 7 N 7.641814 5.253914 5.409528 4.441325 2.188839 8 N 2.555507 5.214031 7.458496 2.799408 4.384326 9 N 9.343824 12.639390 13.278575 9.056737 10.180372 10 C 7.260444 5.786915 5.977058 4.017465 2.082112 11 C 6.584021 3.949932 5.078408 3.767088 1.345142 12 C 4.072478 2.987840 5.803184 2.416293 1.449839 13 C 4.022179 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723279 3.831179 5.624497 2.928155 5.027476 16 C 1.734116 4.173755 7.184888 2.957815 4.272177 17 C 1.716956 6.252914 9.556499 5.014804 5.939491 18 C 2.539532 6.282319 8.831966 4.117875 5.355612 19 C 8.188709 11.525864 12.374914 8.027701 9.185487 20 C 3.984514 7.575328 9.555450 4.800535 6.068502 21 C 4.696658 8.645519 10.901211 6.118681 7.058925 22 C 6.071681 9.877518 11.715523 7.007311 7.969696 23 C 6.755361 10.156795 11.317381 6.807667 8.011308 24 C 6.293537 9.271107 10.029961 5.656544 7.155848 25 C 4.977569 7.949322 9.075842 4.519042 6.132174 26 C 5.240837 2.369252 3.620467 2.355763 2.961734 27 C 6.417438 3.621003 2.346359 2.650586 3.586584 28 C 7.575756 4.072216 1.343909 4.036258 4.584271 29 C 7.801879 3.615422 2.349614 4.946991 5.053844 30 C 6.868981 2.344341 3.607707 4.795093 4.629253 31 C 5.549118 1.353472 4.062838 3.679113 3.618509 32 H 8.065814 6.861028 6.599491 4.739281 3.123412 33 H 6.731881 3.330254 4.887689 4.255359 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209103 35 H 2.834441 2.249369 6.202215 3.358453 4.122657 36 H 2.452819 7.156060 10.634410 6.078514 6.864852 37 H 4.417722 8.637079 11.407186 6.614226 7.305342 38 H 6.771090 10.732171 12.757588 8.027806 8.818495 39 H 7.120636 9.729065 9.893793 5.846350 7.485917 40 H 4.918540 7.346091 8.078360 3.670524 5.633409 41 H 6.582492 4.511687 2.585895 2.263282 3.717632 42 H 8.834338 4.505982 2.589182 5.989970 6.016203 43 H 7.291888 2.556638 4.508652 5.761188 5.359208 44 H 4.094738 2.295673 6.138692 3.359560 2.079119 45 H 3.531318 3.836652 6.740428 2.705852 2.048157 46 H 4.207398 4.672449 5.544586 2.582481 5.136193 47 H 3.481073 4.401193 6.593683 3.918622 5.940823 48 H 4.619246 3.528186 4.881581 3.307363 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480456 6.441948 0.000000 9 N 9.224524 11.339844 7.628577 0.000000 10 C 1.319566 1.359512 5.768336 10.033095 0.000000 11 C 2.201648 1.320678 5.661082 11.375026 2.088874 12 C 2.435536 3.602604 3.348203 10.005483 3.474997 13 C 3.281330 4.363596 2.969772 10.016370 4.256150 14 C 4.615370 5.856767 2.477443 10.048891 5.712128 15 C 5.708743 6.853084 3.164458 10.350809 6.722563 16 C 4.747936 6.427263 1.301709 8.885664 6.007065 17 C 6.097787 8.074002 2.308075 7.753216 7.414884 18 C 5.302764 7.402018 1.381215 6.860041 6.610618 19 C 8.298157 10.464963 6.488034 1.157928 9.188544 20 C 5.691594 7.916906 2.466481 5.385887 6.925902 21 C 6.609076 8.853602 3.731783 4.830894 7.807833 22 C 7.330644 9.584886 4.877069 3.508256 8.428317 23 C 7.241292 9.463684 5.082467 2.596092 8.246561 24 C 6.413767 8.592412 4.250734 3.508549 7.414087 25 C 5.582988 7.776498 2.869315 4.832098 6.709111 26 C 3.968025 4.256255 4.434172 11.372011 4.565714 27 C 4.310790 4.309653 5.216600 11.584931 4.639552 28 C 5.374702 4.839101 6.565065 12.913623 5.453171 29 C 6.067128 5.297858 7.223615 13.977389 6.132114 30 C 5.829045 5.250595 6.683868 13.809288 6.075729 31 C 4.846785 4.747586 5.348162 12.568911 5.340435 32 H 2.099629 2.152039 6.401086 9.770114 1.080738 33 H 3.229956 2.150799 6.133843 12.303152 3.150020 34 H 3.214918 4.976147 1.978420 8.181287 4.337800 35 H 5.108554 6.101356 3.321216 10.943631 6.142851 36 H 6.974136 8.972918 3.350902 7.706313 8.280251 37 H 6.979416 9.173282 4.068972 5.637106 8.202804 38 H 8.164880 10.402406 5.836396 3.487609 9.234853 39 H 6.665322 8.738756 4.893286 3.488196 7.544844 40 H 5.159851 7.246269 2.520727 5.647889 6.256448 41 H 4.110389 4.391740 4.985093 10.808738 4.448987 42 H 7.003631 6.004559 8.298707 14.987670 6.939941 43 H 6.625826 5.928439 7.431463 14.701728 6.849054 44 H 3.264252 3.971081 4.035029 10.905898 4.128826 45 H 2.521541 4.196621 2.733655 9.136808 3.756205 46 H 5.583375 6.871571 2.968410 9.613063 6.584730 47 H 6.623831 7.853605 3.464579 10.531430 7.699823 48 H 6.029624 6.830794 4.169455 11.308849 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827261 3.914045 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518793 1.506664 2.483359 17 C 7.216296 4.762571 4.810622 3.914175 4.677917 18 C 6.680955 4.355707 4.268602 3.669743 4.344297 19 C 10.414817 8.933275 8.936878 8.922528 9.254908 20 C 7.408283 5.334108 5.287141 4.936554 5.475473 21 C 8.397421 6.367061 6.524185 6.143352 6.765251 22 C 9.284346 7.446940 7.594046 7.342825 7.879596 23 C 9.285495 7.636694 7.628363 7.536951 7.918400 24 C 8.402823 6.804483 6.607790 6.599981 6.859458 25 C 7.418355 5.607346 5.350805 5.237070 5.548810 26 C 3.205123 2.506571 1.523981 2.531171 3.006483 27 C 3.592946 3.568786 2.536968 3.623757 3.675410 28 C 4.221245 4.698802 3.806976 4.768885 4.683794 29 C 4.521303 5.054430 4.348114 5.121327 5.137411 30 C 4.214093 4.367920 3.843128 4.414490 4.679855 31 C 3.558434 3.090518 2.553828 3.112256 3.643507 32 H 3.132476 4.460902 5.181554 6.618766 7.568365 33 H 1.081515 2.856848 3.537781 4.810477 5.840038 34 H 4.349051 2.645334 1.931024 2.509585 3.071830 35 H 4.876850 2.762378 2.165311 1.092980 2.159899 36 H 8.138788 5.719132 5.868578 4.950109 5.679093 37 H 8.632790 6.514291 6.807194 6.304182 7.042526 38 H 10.123246 8.306635 8.554144 8.274259 8.860673 39 H 8.657768 7.268980 6.956965 7.080238 7.202140 40 H 6.865019 5.126893 4.638893 4.612753 4.771665 41 H 3.906425 3.820733 2.739676 3.875075 3.819054 42 H 5.344943 6.099451 5.431050 6.173116 6.106490 43 H 4.867175 5.044431 4.688196 5.085135 5.397047 44 H 2.736018 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765479 4.189007 46 H 6.001451 4.198235 2.769889 2.164881 1.091995 47 H 6.785702 4.710391 3.502151 2.169638 1.092015 48 H 5.788086 4.239784 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227959 0.000000 21 C 4.715934 3.024264 2.501930 3.721212 1.401048 22 C 5.973091 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539917 4.939368 3.765108 2.454999 2.421155 25 C 4.155708 3.758884 2.487238 3.722136 1.400448 26 C 3.861020 6.236324 5.758793 10.319568 6.777484 27 C 4.886739 7.252578 6.585416 10.596390 7.417763 28 C 6.136789 8.537791 7.935464 11.943670 8.799120 29 C 6.574814 8.974339 8.560616 12.967918 9.573781 30 C 5.854497 8.179357 7.946962 12.750288 9.092482 31 C 4.506595 6.813992 6.585667 11.490529 7.752106 32 H 6.802842 8.040651 7.145071 9.018850 7.253704 33 H 5.688111 7.593663 7.199294 11.311510 8.078147 34 H 2.489309 4.244967 3.229120 7.127215 3.829818 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209934 6.601522 2.936604 37 H 4.818116 2.734888 2.724665 4.588568 2.160818 38 H 6.861875 5.068417 4.649415 2.673559 3.405615 39 H 6.185297 5.879619 4.636446 2.673580 3.405811 40 H 3.776284 4.027410 2.685774 4.597581 2.150696 41 H 4.924932 7.180518 6.337262 9.863885 6.984229 42 H 7.639951 10.041083 9.638727 13.993001 10.647195 43 H 6.488302 8.720045 8.631039 13.624668 9.850633 44 H 3.342963 5.069714 4.941460 9.816854 6.063092 45 H 2.571672 3.923356 3.505837 8.053072 4.429517 46 H 2.756882 4.791181 4.174097 8.553885 5.068599 47 H 2.695081 4.494735 4.395850 9.426932 5.581230 48 H 3.437677 5.711746 5.399167 10.229302 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417265 2.791967 2.407345 1.386971 0.000000 26 C 8.038249 9.086641 9.048503 7.955356 6.740399 27 C 8.739106 9.657163 9.422632 8.215956 7.123582 28 C 10.121015 11.043051 10.790856 9.565836 8.493939 29 C 10.854815 11.875926 11.752464 10.585746 9.433714 30 C 10.305465 11.423964 11.461797 10.391229 9.153555 31 C 8.942509 10.082157 10.175659 9.154049 7.887077 32 H 8.053758 8.509275 8.218723 7.431091 6.914175 33 H 9.089983 10.064611 10.129366 9.234827 8.168218 34 H 5.155065 6.041617 5.872897 4.756706 3.573788 35 H 6.798207 8.069750 8.394605 7.545753 6.169687 36 H 2.924845 4.245389 5.261188 5.280000 4.283680 37 H 1.084665 2.135833 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326815 9.130206 8.762005 7.500253 6.509134 42 H 11.934114 12.945627 12.796046 11.609956 10.478151 43 H 11.013443 12.183996 12.307532 11.286095 10.016402 44 H 7.009697 8.170469 8.489839 7.732945 6.498087 45 H 5.364848 6.456178 6.741681 6.029214 4.846718 46 H 6.425389 7.411059 7.280357 6.125290 4.893895 47 H 6.780578 7.934241 8.075940 7.110778 5.798524 48 H 7.825676 8.926520 8.915931 7.805362 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533417 5.463451 6.245025 7.015353 7.070335 33 H 3.044877 3.539213 3.907240 3.884202 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022201 4.969740 5.021727 4.065983 36 H 7.287378 8.326567 9.605336 10.008505 9.167049 37 H 8.326602 9.166252 10.530220 11.147930 10.474863 38 H 10.060578 10.676112 12.062233 12.863715 12.365141 39 H 8.191958 8.270328 9.572078 10.686415 10.632182 40 H 5.930906 6.198283 7.549109 8.540824 8.353745 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990509 4.917600 4.969245 4.035038 45 H 3.457249 4.471187 5.688342 6.113787 5.417551 46 H 3.347464 3.694232 4.800336 5.516633 5.289999 47 H 4.007617 4.731013 5.656734 5.990199 5.435510 48 H 2.667855 3.178201 3.938754 4.281074 3.911006 31 32 33 34 35 31 C 0.000000 32 H 6.376331 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966559 4.925379 0.000000 35 H 2.796664 7.125225 4.720292 3.515151 0.000000 36 H 7.805777 8.861820 8.518097 5.285654 5.201921 37 H 9.093341 8.518744 9.255058 5.684097 6.805468 38 H 11.009726 9.277828 10.904910 7.065661 8.938849 39 H 9.467665 7.466451 9.520741 5.037278 8.088509 40 H 7.143554 6.520049 7.581297 2.783022 5.628315 41 H 3.371842 5.124887 4.128227 3.185749 4.516334 42 H 3.388286 7.773750 4.646216 6.937074 6.028486 43 H 2.134549 7.863595 3.942392 6.556769 4.534119 44 H 2.799701 5.165079 2.694311 3.631150 2.580013 45 H 4.099135 4.604477 3.798626 2.526104 3.094579 46 H 4.288496 7.319827 6.177237 2.624053 3.062932 47 H 4.442070 8.545885 6.759352 3.893956 2.514803 48 H 3.111712 7.776602 5.647132 3.725488 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304677 0.000000 38 H 4.709127 2.464188 0.000000 39 H 6.294416 4.960134 4.302288 0.000000 40 H 4.753701 4.298188 4.959724 2.479196 0.000000 41 H 8.257291 8.866638 10.172137 7.449902 5.536312 42 H 11.070716 12.231015 13.937758 11.671619 9.565936 43 H 9.655848 11.097136 13.091956 11.581302 9.260898 44 H 5.955744 7.009182 8.973081 8.261345 6.070380 45 H 4.829085 5.474683 7.277634 6.600963 4.538253 46 H 5.804375 6.861013 8.438269 6.353431 4.009285 47 H 5.388503 6.968862 8.867522 7.527555 5.133077 48 H 6.710700 8.105457 9.918225 8.070876 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966555 4.506728 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522722 6.479642 6.126794 4.755433 4.377642 47 H 4.895997 6.910683 6.020158 4.915373 4.848562 48 H 3.518289 5.183624 4.622040 4.442277 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924165237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000011 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1358 717. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3136. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2044 1008. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000095 -0.000002911 -0.000001196 2 9 -0.000001034 -0.000001340 -0.000000332 3 9 0.000000977 0.000002885 0.000000914 4 8 0.000000420 0.000000886 0.000000219 5 7 -0.000002128 0.000000776 0.000001044 6 7 -0.000002118 0.000001398 0.000000998 7 7 -0.000002955 0.000002381 0.000001797 8 7 0.000000642 -0.000000996 -0.000000673 9 7 0.000001311 0.000001225 0.000000199 10 6 -0.000002578 0.000002120 0.000001612 11 6 -0.000002453 0.000000986 0.000001139 12 6 -0.000001333 -0.000000075 0.000000344 13 6 -0.000000019 -0.000000209 0.000000080 14 6 0.000000566 -0.000001062 -0.000000579 15 6 0.000001809 -0.000000901 -0.000000848 16 6 0.000000377 -0.000001456 -0.000000680 17 6 0.000000069 -0.000002714 -0.000001209 18 6 0.000000405 -0.000001416 -0.000000707 19 6 0.000000854 0.000000963 -0.000000302 20 6 0.000000578 -0.000000923 -0.000000506 21 6 0.000000232 -0.000001421 -0.000000476 22 6 0.000000493 -0.000000846 -0.000000530 23 6 0.000001106 0.000000123 -0.000000080 24 6 0.000001316 0.000000680 0.000000026 25 6 0.000001416 0.000000006 -0.000000291 26 6 0.000000067 0.000000457 0.000000148 27 6 0.000000442 0.000001429 0.000000507 28 6 0.000000631 0.000001832 0.000000566 29 6 0.000000069 0.000001218 0.000000485 30 6 -0.000000474 0.000000121 0.000000183 31 6 -0.000000417 -0.000000194 0.000000004 32 1 -0.000002787 0.000002930 0.000001986 33 1 -0.000002581 0.000000826 0.000001069 34 1 0.000000437 0.000000587 0.000000061 35 1 0.000000111 -0.000001779 -0.000000747 36 1 0.000000023 -0.000003303 -0.000001362 37 1 -0.000000266 -0.000002212 -0.000000838 38 1 0.000000026 -0.000001217 -0.000000556 39 1 0.000001799 0.000001538 0.000000094 40 1 0.000001526 0.000000515 -0.000000220 41 1 0.000000828 0.000002016 0.000000582 42 1 0.000000124 0.000001498 0.000000567 43 1 -0.000000822 -0.000000457 0.000000028 44 1 -0.000001850 -0.000000963 0.000000196 45 1 -0.000001492 -0.000000559 0.000000154 46 1 0.000002282 -0.000000180 -0.000000736 47 1 0.000002334 -0.000001624 -0.000001303 48 1 0.000001945 -0.000000636 -0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000081 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -1.09D-11 DEPred=-1.82D-11 R= 5.99D-01 Trust test= 5.99D-01 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.54323241D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715220D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71773 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 -0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 0.00001 0.00001 1.23712 D6 -0.88269 0.00000 0.00000 0.00001 0.00001 -0.88268 D7 -2.98088 -0.00000 0.00000 0.00001 0.00001 -2.98087 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 0.00000 0.00000 -0.00001 -0.00001 3.08472 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 -0.00000 0.00000 0.00000 0.00000 -3.07921 D13 0.07109 0.00000 0.00000 0.00001 0.00001 0.07110 D14 -1.57196 0.00000 0.00000 0.00001 0.00001 -1.57195 D15 2.57304 0.00000 0.00000 0.00000 0.00000 2.57305 D16 0.52041 0.00000 0.00000 0.00001 0.00001 0.52041 D17 1.49293 0.00000 0.00000 -0.00000 -0.00000 1.49293 D18 -0.64525 0.00000 0.00000 -0.00000 -0.00000 -0.64526 D19 -2.69789 0.00000 0.00000 -0.00000 -0.00000 -2.69789 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00001 -0.00001 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14121 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14153 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11653 0.00000 0.00000 0.00000 0.00000 -3.11653 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13870 0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00094 0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 0.00000 0.00000 3.14112 D94 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D95 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D96 3.14081 0.00000 0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.852828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947551 6.664978 2 9 0 -2.011435 10.803162 2.889711 3 9 0 2.350525 9.529329 -0.057316 4 8 0 1.107025 8.410691 4.442318 5 7 0 1.134128 11.170780 5.057476 6 7 0 2.182753 10.901531 5.860794 7 7 0 2.701582 12.555792 4.412616 8 7 0 -0.483078 7.355942 6.490677 9 7 0 3.712700 4.224890 12.039291 10 6 0 3.095451 11.756203 5.439162 11 6 0 1.462054 12.153115 4.199053 12 6 0 -0.086761 10.392973 5.137946 13 6 0 -0.044986 9.172826 4.182741 14 6 0 -1.330249 8.307985 4.366146 15 6 0 -1.303591 7.079401 3.446992 16 6 0 -1.463265 7.860869 5.798777 17 6 0 -2.194694 7.255990 8.035861 18 6 0 -0.876004 7.013150 7.769684 19 6 0 2.938081 4.698196 11.320441 20 6 0 0.107469 6.424417 8.696815 21 6 0 -0.142986 6.371984 10.074298 22 6 0 0.779610 5.803767 10.938389 23 6 0 1.975763 5.285692 10.427634 24 6 0 2.242389 5.340166 9.055292 25 6 0 1.310157 5.907472 8.199256 26 6 0 0.061127 9.664454 2.744144 27 6 0 1.175343 9.353115 1.965873 28 6 0 1.265917 9.842403 0.671862 29 6 0 0.286744 10.640928 0.103436 30 6 0 -0.829751 10.957568 0.870871 31 6 0 -0.920158 10.467491 2.162850 32 1 0 4.075906 11.809010 5.890730 33 1 0 0.774319 12.537260 3.458021 34 1 0 0.973660 7.975165 5.303821 35 1 0 -2.195494 8.928283 4.118788 36 1 0 -2.751205 7.051508 8.938424 37 1 0 -1.057070 6.792546 10.479360 38 1 0 0.584410 5.766309 12.004024 39 1 0 3.171366 4.937392 8.667822 40 1 0 1.505787 5.947154 7.133990 41 1 0 1.965635 8.736289 2.373691 42 1 0 0.400123 11.002529 -0.911410 43 1 0 -1.629008 11.578385 0.483640 44 1 0 -0.935053 11.038170 4.903735 45 1 0 -0.171283 10.052959 6.171624 46 1 0 -0.415671 6.478952 3.655585 47 1 0 -2.191464 6.465232 3.611228 48 1 0 -1.283133 7.386033 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660492 4.226027 4.800453 0.000000 5 N 5.455281 3.837828 5.507730 2.827940 0.000000 6 N 5.987649 5.140839 6.077427 3.061625 1.348120 7 N 7.641794 5.253902 5.409530 4.441324 2.188839 8 N 2.555507 5.214036 7.458494 2.799411 4.384337 9 N 9.343822 12.639391 13.278573 9.056736 10.180381 10 C 7.260428 5.786905 5.977052 4.017460 2.082112 11 C 6.583999 3.949921 5.078416 3.767089 1.345142 12 C 4.072459 2.987840 5.803189 2.416292 1.449838 13 C 4.022171 2.863013 4.882996 1.405475 2.479374 14 C 2.842634 2.978219 5.882754 2.440626 3.840142 15 C 3.723292 3.831188 5.624490 2.928152 5.027476 16 C 1.734116 4.173756 7.184885 2.957816 4.272176 17 C 1.716956 6.252909 9.556495 5.014801 5.939479 18 C 2.539531 6.282319 8.831964 4.117874 5.355612 19 C 8.188707 11.525864 12.374912 8.027700 9.185495 20 C 3.984514 7.575330 9.555449 4.800536 6.068507 21 C 4.696659 8.645504 10.901194 6.118664 7.058892 22 C 6.071681 9.877505 11.715508 7.007295 7.969670 23 C 6.755360 10.156796 11.317380 6.807667 8.011317 24 C 6.293536 9.271124 10.029976 5.656563 7.155894 25 C 4.977568 7.949342 9.075858 4.519065 6.132224 26 C 5.240831 2.369253 3.620467 2.355763 2.961732 27 C 6.417433 3.621003 2.346359 2.650586 3.586588 28 C 7.575752 4.072216 1.343909 4.036258 4.584274 29 C 7.801875 3.615422 2.349614 4.946991 5.053842 30 C 6.868975 2.344340 3.607707 4.795093 4.629249 31 C 5.549112 1.353472 4.062838 3.679113 3.618504 32 H 8.065801 6.861018 6.599480 4.739274 3.123412 33 H 6.731857 3.330240 4.887706 4.255362 2.134242 34 H 4.165472 4.768259 5.749172 0.974504 3.209111 35 H 2.834440 2.249374 6.202209 3.358453 4.122659 36 H 2.452820 7.156054 10.634406 6.078511 6.864836 37 H 4.417723 8.637050 11.407157 6.614195 7.305279 38 H 6.771090 10.732149 12.757563 8.027782 8.818448 39 H 7.120634 9.729093 9.893822 5.846383 7.485990 40 H 4.918538 7.346126 8.078394 3.670575 5.633498 41 H 6.582487 4.511687 2.585895 2.263281 3.717640 42 H 8.834333 4.505982 2.589182 5.989970 6.016201 43 H 7.291882 2.556638 4.508652 5.761188 5.359202 44 H 4.094710 2.295674 6.138702 3.359559 2.079119 45 H 3.531299 3.836655 6.740430 2.705848 2.048157 46 H 4.207416 4.672453 5.544572 2.582473 5.136188 47 H 3.481092 4.401208 6.593677 3.918617 5.940823 48 H 4.619256 3.528197 4.881577 3.307366 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480470 6.441960 0.000000 9 N 9.224538 11.339862 7.628575 0.000000 10 C 1.319566 1.359512 5.768349 10.033114 0.000000 11 C 2.201648 1.320678 5.661091 11.375038 2.088874 12 C 2.435536 3.602603 3.348210 10.005484 3.474996 13 C 3.281327 4.363593 2.969775 10.016369 4.256146 14 C 4.615369 5.856765 2.477442 10.048888 5.712126 15 C 5.708739 6.853080 3.164448 10.350797 6.722557 16 C 4.747938 6.427262 1.301709 8.885662 6.007066 17 C 6.097780 8.073991 2.308075 7.753214 7.414876 18 C 5.302769 7.402021 1.381215 6.860039 6.610623 19 C 8.298171 10.464980 6.488032 1.157928 9.188562 20 C 5.691605 7.916916 2.466481 5.385885 6.925914 21 C 6.609045 8.853570 3.731779 4.830893 7.807802 22 C 7.330619 9.584860 4.877065 3.508255 8.428292 23 C 7.241306 9.463700 5.082466 2.596092 8.246579 24 C 6.413825 8.592471 4.250737 3.508548 7.414151 25 C 5.583050 7.776559 2.869320 4.832097 6.709176 26 C 3.968018 4.256247 4.434174 11.372010 4.565705 27 C 4.310786 4.309652 5.216599 11.584930 4.639545 28 C 5.374696 4.839097 6.565065 12.913622 5.453162 29 C 6.067120 5.297847 7.223615 13.977388 6.132100 30 C 5.829035 5.250580 6.683870 13.809287 6.075714 31 C 4.846776 4.747573 5.348165 12.568911 5.340422 32 H 2.099629 2.152039 6.401100 9.770138 1.080738 33 H 3.229956 2.150799 6.133850 12.303161 3.150019 34 H 3.214925 4.976154 1.978421 8.181287 4.337806 35 H 5.108556 6.101354 3.321217 10.943629 6.142851 36 H 6.974126 8.972903 3.350902 7.706310 8.280240 37 H 6.979352 9.173214 4.068964 5.637105 8.202738 38 H 8.164832 10.402355 5.836391 3.487608 9.234802 39 H 6.665411 8.738850 4.893291 3.488195 7.544944 40 H 5.159957 7.246372 2.520737 5.647888 6.256558 41 H 4.110389 4.391747 4.985090 10.808736 4.448986 42 H 7.003622 6.004548 8.298707 14.987669 6.939927 43 H 6.625816 5.928422 7.431465 14.701728 6.849039 44 H 3.264253 3.971082 4.035031 10.905896 4.128828 45 H 2.521542 4.196623 2.733663 9.136806 3.756207 46 H 5.583364 6.871561 2.968401 9.613052 6.584717 47 H 6.623826 7.853601 3.464560 10.531407 7.699817 48 H 6.029624 6.830794 4.169448 11.308840 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550137 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435069 2.956858 2.518792 1.506664 2.483360 17 C 7.216282 4.762557 4.810617 3.914175 4.677922 18 C 6.680955 4.355703 4.268600 3.669742 4.344293 19 C 10.414828 8.933275 8.936877 8.922524 9.254897 20 C 7.408289 5.334108 5.287141 4.936553 5.475466 21 C 8.397388 6.367031 6.524167 6.143345 6.765251 22 C 9.284320 7.446915 7.594030 7.342819 7.879593 23 C 9.285506 7.636696 7.628363 7.536949 7.918390 24 C 8.402872 6.804513 6.607807 6.599983 6.859441 25 C 7.418406 5.607381 5.350826 5.237073 5.548793 26 C 3.205119 2.506572 1.523982 2.531171 3.006484 27 C 3.592950 3.568790 2.536968 3.623754 3.675405 28 C 4.221248 4.698806 3.806976 4.768883 4.683790 29 C 4.521298 5.054432 4.348115 5.121327 5.137413 30 C 4.214082 4.367921 3.843129 4.414492 4.679862 31 C 3.558424 3.090518 2.553829 3.112259 3.643514 32 H 3.132476 4.460901 5.181549 6.618764 7.568357 33 H 1.081515 2.856847 3.537782 4.810475 5.840039 34 H 4.349058 2.645337 1.931024 2.509582 3.071820 35 H 4.876847 2.762382 2.165312 1.092980 2.159899 36 H 8.138771 5.719116 5.868572 4.950109 5.679101 37 H 8.632725 6.514236 6.807162 6.304171 7.042532 38 H 10.123197 8.306595 8.554120 8.274250 8.860674 39 H 8.657846 7.269029 6.956994 7.080243 7.202118 40 H 6.865109 5.126959 4.638936 4.612762 4.771639 41 H 3.906435 3.820738 2.739675 3.875070 3.819043 42 H 5.344939 6.099453 5.431051 6.173115 6.106492 43 H 4.867162 5.044432 4.688196 5.085138 5.397055 44 H 2.736019 1.091207 2.188964 2.810533 4.234356 45 H 3.312021 1.091441 2.178587 2.765482 4.189007 46 H 6.001444 4.198231 2.769884 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169639 1.092015 48 H 5.788088 4.239789 2.812119 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227957 0.000000 21 C 4.715930 3.024268 2.501930 3.721211 1.401048 22 C 5.973087 4.402284 3.774169 2.455045 2.421081 23 C 6.315439 5.195706 4.263963 1.438163 2.789794 24 C 5.539919 4.939365 3.765107 2.454998 2.421154 25 C 4.155711 3.758880 2.487239 3.722134 1.400449 26 C 3.861019 6.236320 5.758792 10.319567 6.777484 27 C 4.886737 7.252574 6.585414 10.596389 7.417763 28 C 6.136787 8.537788 7.935462 11.943669 8.799119 29 C 6.574813 8.974336 8.560615 12.967917 9.573781 30 C 5.854497 8.179353 7.946961 12.750287 9.092483 31 C 4.506596 6.813988 6.585667 11.490529 7.752107 32 H 6.802844 8.040646 7.145078 9.018874 7.253719 33 H 5.688106 7.593647 7.199291 11.311519 8.078150 34 H 2.489307 4.244964 3.229119 7.127215 3.829819 35 H 2.120823 4.259110 4.328721 9.803624 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734896 2.724664 4.588568 2.160819 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636445 2.673580 3.405811 40 H 3.776290 4.027403 2.685774 4.597580 2.150696 41 H 4.924929 7.180514 6.337259 9.863883 6.984227 42 H 7.639951 10.041080 9.638726 13.993000 10.647194 43 H 6.488302 8.720042 8.631038 13.624668 9.850633 44 H 3.342955 5.069693 4.941451 9.816851 6.063087 45 H 2.571671 3.923341 3.505833 8.053071 4.429515 46 H 2.756886 4.791193 4.174097 8.553875 5.068595 47 H 2.695078 4.494740 4.395840 9.426910 5.581215 48 H 3.437678 5.711750 5.399165 10.229294 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417267 2.791967 2.407345 1.386971 0.000000 26 C 8.038232 9.086626 9.048503 7.955373 6.740419 27 C 8.739089 9.657148 9.422632 8.215972 7.123601 28 C 10.120998 11.043036 10.790856 9.565852 8.493956 29 C 10.854798 11.875911 11.752464 10.585762 9.433732 30 C 10.305450 11.423949 11.461797 10.391246 9.153573 31 C 8.942493 10.082143 10.175660 9.154066 7.887096 32 H 8.053728 8.509251 8.218745 7.431162 6.914246 33 H 9.089951 10.064585 10.129374 9.234871 8.168263 34 H 5.155049 6.041603 5.872898 4.756724 3.573811 35 H 6.798202 8.069746 8.394604 7.545757 6.169693 36 H 2.924853 4.245394 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150513 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130191 8.762004 7.500269 6.509152 42 H 11.934098 12.945612 12.796046 11.609972 10.478168 43 H 11.013428 12.183982 12.307533 11.286111 10.016420 44 H 7.009664 8.170440 8.489836 7.732969 6.498115 45 H 5.364815 6.456150 6.741680 6.029242 4.846753 46 H 6.425393 7.411060 7.280348 6.125272 4.893876 47 H 6.780578 7.934237 8.075920 7.110743 5.798487 48 H 7.825676 8.926518 8.915924 7.805351 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533406 5.463441 6.245011 7.015336 7.070318 33 H 3.044878 3.539224 3.907251 3.884205 3.429550 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022197 4.969736 5.021725 4.065983 36 H 7.287373 8.326562 9.605332 10.008501 9.167045 37 H 8.326571 9.166222 10.530190 11.147901 10.474834 38 H 10.060554 10.676088 12.062209 12.863690 12.365117 39 H 8.191988 8.270358 9.572107 10.686444 10.632210 40 H 5.930945 6.198322 7.549145 8.540859 8.353780 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990516 4.917609 4.969252 4.035044 45 H 3.457249 4.471188 5.688344 6.113789 5.417553 46 H 3.347459 3.694220 4.800327 5.516629 5.290000 47 H 4.007620 4.731009 5.656733 5.990205 5.435522 48 H 2.667862 3.178200 3.938754 4.281080 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376317 0.000000 33 H 2.971980 4.165201 0.000000 34 H 4.434404 4.966564 4.925387 0.000000 35 H 2.796666 7.125224 4.720289 3.515150 0.000000 36 H 7.805772 8.861812 8.518076 5.285651 5.201922 37 H 9.093311 8.518678 9.254995 5.684070 6.805457 38 H 11.009702 9.277776 10.904862 7.065640 8.938842 39 H 9.467694 7.466562 9.520812 5.037308 8.088517 40 H 7.143591 6.520165 7.581378 2.783074 5.628326 41 H 3.371841 5.124882 4.128243 3.185747 4.516328 42 H 3.388286 7.773732 4.646219 6.937073 6.028484 43 H 2.134549 7.863578 3.942381 6.556769 4.534121 44 H 2.799705 5.165081 2.694312 3.631151 2.580015 45 H 4.099137 4.604479 3.798626 2.526104 3.094586 46 H 4.288497 7.319812 6.177233 2.624039 3.062932 47 H 4.442082 8.545877 6.759355 3.893942 2.514807 48 H 3.111723 7.776597 5.647138 3.725484 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294407 4.960135 4.302289 0.000000 40 H 4.753689 4.298189 4.959725 2.479196 0.000000 41 H 8.257287 8.866608 10.172112 7.449932 5.536351 42 H 11.070712 12.230986 13.937733 11.671648 9.565969 43 H 9.655844 11.097107 13.091932 11.581330 9.260931 44 H 5.955720 7.009123 8.973037 8.261387 6.070435 45 H 4.829067 5.474623 7.277591 6.601009 4.538319 46 H 5.804389 6.861024 8.438274 6.353406 4.009253 47 H 5.388511 6.968876 8.867525 7.527509 5.133023 48 H 6.710706 8.105459 9.918225 8.070861 5.680694 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484838 5.966564 4.506733 0.000000 45 H 4.552398 7.169209 6.066717 1.778069 0.000000 46 H 3.522703 6.479638 6.126796 4.755430 4.377637 47 H 4.895985 6.910690 6.020174 4.915375 4.848561 48 H 3.518283 5.183629 4.622051 4.442282 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925803879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000016 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1637 131. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000003 -0.000002998 -0.000001291 2 9 -0.000000895 -0.000001315 -0.000000190 3 9 0.000001138 0.000002892 0.000000858 4 8 0.000000462 0.000000761 0.000000250 5 7 -0.000001719 0.000000735 0.000000658 6 7 -0.000001977 0.000001273 0.000001221 7 7 -0.000002848 0.000001877 0.000001631 8 7 0.000000511 -0.000000727 -0.000000344 9 7 0.000001247 0.000001260 0.000000098 10 6 -0.000002721 0.000002443 0.000001775 11 6 -0.000002661 0.000001499 0.000001325 12 6 -0.000001637 -0.000000535 0.000000263 13 6 -0.000000184 0.000000298 -0.000000140 14 6 0.000000477 -0.000001180 -0.000000677 15 6 0.000001924 -0.000000753 -0.000000821 16 6 0.000000595 -0.000001696 -0.000000788 17 6 0.000000233 -0.000002568 -0.000001086 18 6 0.000000524 -0.000001626 -0.000000813 19 6 0.000001438 0.000000593 0.000000335 20 6 0.000000723 -0.000000936 -0.000000634 21 6 0.000000151 -0.000001416 -0.000000842 22 6 0.000000342 -0.000000903 -0.000000395 23 6 0.000000828 0.000000275 -0.000000320 24 6 0.000001436 0.000000712 -0.000000111 25 6 0.000000887 0.000000358 -0.000000271 26 6 -0.000000187 0.000000357 0.000000249 27 6 0.000000620 0.000001531 0.000000347 28 6 0.000000336 0.000001852 0.000000757 29 6 0.000000109 0.000001142 0.000000412 30 6 -0.000000364 0.000000088 0.000000115 31 6 -0.000000579 -0.000000351 0.000000123 32 1 -0.000002838 0.000002937 0.000001976 33 1 -0.000002592 0.000000780 0.000001028 34 1 0.000000564 0.000000517 0.000000161 35 1 0.000000113 -0.000001687 -0.000000780 36 1 0.000000041 -0.000003278 -0.000001380 37 1 -0.000000269 -0.000002299 -0.000000888 38 1 0.000000082 -0.000001326 -0.000000531 39 1 0.000001846 0.000001575 0.000000159 40 1 0.000001506 0.000000588 -0.000000164 41 1 0.000000900 0.000002033 0.000000586 42 1 0.000000108 0.000001506 0.000000622 43 1 -0.000000790 -0.000000465 0.000000044 44 1 -0.000001872 -0.000000824 0.000000057 45 1 -0.000001423 -0.000000557 0.000000218 46 1 0.000002241 -0.000000222 -0.000000707 47 1 0.000002225 -0.000001633 -0.000001315 48 1 0.000001950 -0.000000586 -0.000000777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000068 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= 3.82D-11 DEPred=-3.85D-11 R=-9.91D-01 Trust test=-9.91D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.24799291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715222D-03 Quartic linear search produced a step of -0.80387. 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 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71773 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 -0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 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 0.000171 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.748398D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947529 6.664973 2 9 0 -2.011437 10.803161 2.889712 3 9 0 2.350524 9.529338 -0.057318 4 8 0 1.107016 8.410674 4.442307 5 7 0 1.134144 11.170759 5.057475 6 7 0 2.182764 10.901501 5.860797 7 7 0 2.701608 12.555766 4.412627 8 7 0 -0.483081 7.355952 6.490679 9 7 0 3.712712 4.224919 12.039294 10 6 0 3.095468 11.756170 5.439172 11 6 0 1.462078 12.153097 4.199058 12 6 0 -0.086754 10.392965 5.137942 13 6 0 -0.044991 9.172818 4.182736 14 6 0 -1.330259 8.307987 4.366146 15 6 0 -1.303619 7.079407 3.446988 16 6 0 -1.463272 7.860867 5.798776 17 6 0 -2.194700 7.255977 8.035857 18 6 0 -0.876006 7.013153 7.769684 19 6 0 2.938091 4.698221 11.320444 20 6 0 0.107470 6.424427 8.696816 21 6 0 -0.143002 6.371956 10.074294 22 6 0 0.779597 5.803745 10.938386 23 6 0 1.975770 5.285713 10.427636 24 6 0 2.242414 5.340224 9.055299 25 6 0 1.310180 5.907526 8.199263 26 6 0 0.061122 9.664449 2.744140 27 6 0 1.175340 9.353114 1.965870 28 6 0 1.265914 9.842406 0.671861 29 6 0 0.286741 10.640933 0.103436 30 6 0 -0.829754 10.957570 0.870872 31 6 0 -0.920162 10.467489 2.162849 32 1 0 4.075921 11.808970 5.890745 33 1 0 0.774349 12.537249 3.458025 34 1 0 0.973656 7.975158 5.303817 35 1 0 -2.195500 8.928294 4.118796 36 1 0 -2.751211 7.051488 8.938419 37 1 0 -1.057104 6.792484 10.479353 38 1 0 0.584383 5.766258 12.004017 39 1 0 3.171407 4.937483 8.667833 40 1 0 1.505823 5.947235 7.134000 41 1 0 1.965632 8.736288 2.373686 42 1 0 0.400120 11.002538 -0.911409 43 1 0 -1.629011 11.578389 0.483643 44 1 0 -0.935038 11.038172 4.903728 45 1 0 -0.171282 10.052952 6.171620 46 1 0 -0.415716 6.478935 3.655588 47 1 0 -2.191510 6.465259 3.611209 48 1 0 -1.283140 7.386042 2.398816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828334 0.000000 3 F 8.713520 5.416116 0.000000 4 O 4.660496 4.226027 4.800453 0.000000 5 N 5.455301 3.837839 5.507717 2.827939 0.000000 6 N 5.987663 5.140850 6.077422 3.061628 1.348120 7 N 7.641814 5.253922 5.409523 4.441328 2.188839 8 N 2.555507 5.214029 7.458498 2.799406 4.384318 9 N 9.343823 12.639384 13.278571 9.056733 10.180349 10 C 7.260443 5.786921 5.977050 4.017465 2.082112 11 C 6.584022 3.949939 5.078404 3.767091 1.345142 12 C 4.072479 2.987843 5.803181 2.416293 1.449838 13 C 4.022180 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978214 5.882762 2.440626 3.840141 15 C 3.723277 3.831176 5.624507 2.928155 5.027476 16 C 1.734116 4.173755 7.184891 2.957816 4.272175 17 C 1.716956 6.252912 9.556501 5.014803 5.939485 18 C 2.539531 6.282317 8.831967 4.117873 5.355602 19 C 8.188708 11.525857 12.374910 8.027696 9.185464 20 C 3.984514 7.575325 9.555450 4.800532 6.068486 21 C 4.696658 8.645511 10.901206 6.118676 7.058901 22 C 6.071681 9.877509 11.715517 7.007304 7.969671 23 C 6.755360 10.156789 11.317379 6.807663 8.011288 24 C 6.293536 9.271105 10.029963 5.656543 7.155836 25 C 4.977569 7.949322 9.075845 4.519042 6.132165 26 C 5.240839 2.369252 3.620467 2.355763 2.961733 27 C 6.417441 3.621003 2.346359 2.650586 3.586579 28 C 7.575760 4.072216 1.343909 4.036258 4.584266 29 C 7.801883 3.615422 2.349614 4.946991 5.053842 30 C 6.868984 2.344340 3.607707 4.795093 4.629254 31 C 5.549120 1.353472 4.062838 3.679113 3.618511 32 H 8.065813 6.861033 6.599482 4.739281 3.123412 33 H 6.731882 3.330262 4.887688 4.255362 2.134242 34 H 4.165478 4.768258 5.749174 0.974504 3.209097 35 H 2.834441 2.249367 6.202219 3.358453 4.122656 36 H 2.452820 7.156059 10.634412 6.078513 6.864846 37 H 4.417723 8.637068 11.407179 6.614218 7.305315 38 H 6.771090 10.732159 12.757579 8.027798 8.818465 39 H 7.120635 9.729067 9.893798 5.846352 7.485910 40 H 4.918539 7.346095 8.078369 3.670529 5.633409 41 H 6.582495 4.511687 2.585895 2.263281 3.717625 42 H 8.834341 4.505982 2.589182 5.989970 6.016200 43 H 7.291890 2.556638 4.508652 5.761188 5.359210 44 H 4.094742 2.295676 6.138687 3.359560 2.079118 45 H 3.531318 3.836653 6.740426 2.705854 2.048157 46 H 4.207386 4.672454 5.544611 2.582489 5.136201 47 H 3.481075 4.401180 6.593689 3.918627 5.940824 48 H 4.619251 3.528186 4.881580 3.307351 5.218794 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480446 6.441941 0.000000 9 N 9.224496 11.339814 7.628576 0.000000 10 C 1.319566 1.359512 5.768327 10.033063 0.000000 11 C 2.201648 1.320678 5.661075 11.375002 2.088874 12 C 2.435536 3.602604 3.348197 10.005468 3.474997 13 C 3.281329 4.363598 2.969769 10.016364 4.256151 14 C 4.615368 5.856768 2.477443 10.048891 5.712128 15 C 5.708742 6.853087 3.164462 10.350817 6.722565 16 C 4.747933 6.427262 1.301709 8.885663 6.007063 17 C 6.097780 8.073994 2.308075 7.753215 7.414876 18 C 5.302752 7.402007 1.381215 6.860040 6.610606 19 C 8.298130 10.464935 6.488033 1.157928 9.188513 20 C 5.691576 7.916889 2.466481 5.385886 6.925883 21 C 6.609049 8.853574 3.731782 4.830893 7.807804 22 C 7.330614 9.584854 4.877068 3.508256 8.428284 23 C 7.241267 9.463659 5.082466 2.596092 8.246534 24 C 6.413751 8.592398 4.250735 3.508548 7.414070 25 C 5.582976 7.776489 2.869317 4.832098 6.709098 26 C 3.968024 4.256258 4.434171 11.372005 4.565715 27 C 4.310784 4.309652 5.216600 11.584927 4.639547 28 C 5.374696 4.839098 6.565066 12.913618 5.453166 29 C 6.067125 5.297858 7.223615 13.977383 6.132111 30 C 5.829044 5.250598 6.683867 13.809282 6.075730 31 C 4.846786 4.747591 5.348161 12.568905 5.340438 32 H 2.099629 2.152039 6.401077 9.770077 1.080738 33 H 3.229956 2.150799 6.133838 12.303130 3.150019 34 H 3.214911 4.976143 1.978419 8.181282 4.337794 35 H 5.108552 6.101357 3.321215 10.943628 6.142851 36 H 6.974128 8.972909 3.350902 7.706311 8.280242 37 H 6.979386 9.173249 4.068970 5.637105 8.202771 38 H 8.164845 10.402368 5.836394 3.487608 9.234814 39 H 6.665312 8.738748 4.893288 3.488196 7.544834 40 H 5.159849 7.246271 2.520730 5.647888 6.256448 41 H 4.110381 4.391736 4.985093 10.808733 4.448979 42 H 7.003627 6.004559 8.298707 14.987665 6.939938 43 H 6.625827 5.928444 7.431462 14.701721 6.849057 44 H 3.264253 3.971079 4.035025 10.905884 4.128825 45 H 2.521542 4.196621 2.733648 9.136793 3.756206 46 H 5.583379 6.871585 2.968406 9.613066 6.584739 47 H 6.623833 7.853607 3.464594 10.531457 7.699826 48 H 6.029614 6.830790 4.169454 11.308849 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827265 3.914046 2.551047 1.534591 0.000000 16 C 5.435071 2.956860 2.518793 1.506664 2.483360 17 C 7.216289 4.762566 4.810621 3.914175 4.677919 18 C 6.680946 4.355699 4.268599 3.669743 4.344301 19 C 10.414794 8.933260 8.936872 8.922527 9.254916 20 C 7.408269 5.334097 5.287137 4.936554 5.475479 21 C 8.397397 6.367044 6.524177 6.143350 6.765258 22 C 9.284319 7.446922 7.594037 7.342823 7.879603 23 C 9.285474 7.636681 7.628358 7.536951 7.918408 24 C 8.402811 6.804476 6.607788 6.599982 6.859465 25 C 7.418347 5.607341 5.350805 5.237071 5.548817 26 C 3.205126 2.506570 1.523982 2.531172 3.006485 27 C 3.592945 3.568783 2.536968 3.623760 3.675417 28 C 4.221243 4.698799 3.806976 4.768889 4.683801 29 C 4.521303 5.054428 4.348115 5.121330 5.137417 30 C 4.214096 4.367920 3.843129 4.414492 4.679858 31 C 3.558439 3.090518 2.553829 3.112257 3.643508 32 H 3.132476 4.460902 5.181554 6.618766 7.568366 33 H 1.081515 2.856847 3.537785 4.810480 5.840044 34 H 4.349048 2.645331 1.931024 2.509587 3.071834 35 H 4.876851 2.762377 2.165311 1.092980 2.159899 36 H 8.138781 5.719128 5.868577 4.950109 5.679095 37 H 8.632761 6.514270 6.807184 6.304179 7.042532 38 H 10.123213 8.306613 8.554134 8.274257 8.860681 39 H 8.657762 7.268977 6.956966 7.080241 7.202147 40 H 6.865021 5.126896 4.638897 4.612757 4.771670 41 H 3.906422 3.820730 2.739676 3.875078 3.819062 42 H 5.344943 6.099449 5.431050 6.173119 6.106496 43 H 4.867179 5.044432 4.688196 5.085136 5.397048 44 H 2.736016 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765478 4.189007 46 H 6.001465 4.198240 2.769896 2.164881 1.091995 47 H 6.785704 4.710391 3.502151 2.169638 1.092015 48 H 5.788083 4.239780 2.812108 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715933 3.024265 2.501930 3.721212 1.401048 22 C 5.973090 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789794 24 C 5.539918 4.939367 3.765108 2.454999 2.421154 25 C 4.155709 3.758883 2.487239 3.722135 1.400448 26 C 3.861021 6.236324 5.758791 10.319563 6.777481 27 C 4.886741 7.252579 6.585416 10.596386 7.417762 28 C 6.136792 8.537793 7.935465 11.943666 8.799118 29 C 6.574816 8.974341 8.560616 12.967913 9.573779 30 C 5.854498 8.179357 7.946961 12.750282 9.092479 31 C 4.506596 6.813992 6.585666 11.490523 7.752103 32 H 6.802839 8.040642 7.145058 9.018816 7.253684 33 H 5.688111 7.593657 7.199286 11.311489 8.078134 34 H 2.489310 4.244967 3.229119 7.127210 3.829816 35 H 2.120823 4.259109 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818114 2.734890 2.724665 4.588568 2.160819 38 H 6.861873 5.068418 4.649415 2.673558 3.405615 39 H 6.185298 5.879618 4.636446 2.673580 3.405811 40 H 3.776286 4.027408 2.685774 4.597580 2.150696 41 H 4.924934 7.180519 6.337262 9.863881 6.984228 42 H 7.639954 10.041084 9.638727 13.992996 10.647193 43 H 6.488303 8.720045 8.631037 13.624661 9.850630 44 H 3.342963 5.069712 4.941454 9.816840 6.063083 45 H 2.571670 3.923349 3.505827 8.053057 4.429504 46 H 2.756875 4.791172 4.174091 8.553887 5.068597 47 H 2.695089 4.494748 4.395868 9.426958 5.581252 48 H 3.437678 5.711750 5.399169 10.229303 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038242 9.086633 9.048498 7.955356 6.740400 27 C 8.739100 9.657156 9.422629 8.215957 7.123584 28 C 10.121009 11.043044 10.790853 9.565837 8.493941 29 C 10.854808 11.875918 11.752460 10.585747 9.433716 30 C 10.305458 11.423956 11.461792 10.391229 9.153556 31 C 8.942501 10.082149 10.175654 9.154048 7.887077 32 H 8.053727 8.509239 8.218692 7.431071 6.914161 33 H 9.089961 10.064586 10.129347 9.234818 8.168212 34 H 5.155059 6.041610 5.872893 4.756705 3.573788 35 H 6.798203 8.069746 8.394603 7.545753 6.169687 36 H 2.924847 4.245390 5.261186 5.279997 4.283678 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150513 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326810 9.130200 8.762002 7.500254 6.509137 42 H 11.934108 12.945620 12.796042 11.609957 10.478153 43 H 11.013435 12.183987 12.307527 11.286094 10.016403 44 H 7.009682 8.170452 8.489826 7.732939 6.498083 45 H 5.364829 6.456158 6.741667 6.029207 4.846713 46 H 6.425387 7.411059 7.280358 6.125291 4.893894 47 H 6.780602 7.934267 8.075966 7.110802 5.798546 48 H 7.825679 8.926522 8.915931 7.805362 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533417 5.463446 6.245019 7.015351 7.070336 33 H 3.044882 3.539214 3.907240 3.884205 3.429562 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022204 4.969744 5.021730 4.065986 36 H 7.287378 8.326568 9.605338 10.008507 9.167050 37 H 8.326592 9.166244 10.530211 11.147921 10.474853 38 H 10.060568 10.676103 12.062224 12.863705 12.365130 39 H 8.191961 8.270332 9.572082 10.686419 10.632185 40 H 5.930912 6.198290 7.549117 8.540831 8.353751 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746501 3.990504 4.917596 4.969241 4.035036 45 H 3.457249 4.471185 5.688341 6.113785 5.417551 46 H 3.347478 3.694254 4.800359 5.516653 5.290014 47 H 4.007615 4.731017 5.656737 5.990197 5.435503 48 H 2.667850 3.178197 3.938753 4.281076 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376333 0.000000 33 H 2.971995 4.165201 0.000000 34 H 4.434404 4.966552 4.925378 0.000000 35 H 2.796665 7.125224 4.720294 3.515152 0.000000 36 H 7.805777 8.861810 8.518091 5.285654 5.201921 37 H 9.093330 8.518709 9.255031 5.684090 6.805462 38 H 11.009715 9.277785 10.904879 7.065653 8.938844 39 H 9.467667 7.466438 9.520737 5.037279 8.088511 40 H 7.143559 6.520047 7.581302 2.783028 5.628318 41 H 3.371842 5.124879 4.128226 3.185749 4.516337 42 H 3.388286 7.773747 4.646217 6.937074 6.028490 43 H 2.134549 7.863598 3.942398 6.556769 4.534121 44 H 2.799700 5.165079 2.694308 3.631148 2.580012 45 H 4.099135 4.604478 3.798625 2.526102 3.094576 46 H 4.288508 7.319835 6.177253 2.624061 3.062932 47 H 4.442062 8.545889 6.759353 3.893969 2.514797 48 H 3.111711 7.776592 5.647134 3.725482 2.483803 36 37 38 39 40 36 H 0.000000 37 H 2.304682 0.000000 38 H 4.709129 2.464188 0.000000 39 H 6.294413 4.960135 4.302288 0.000000 40 H 4.753697 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866631 10.172129 7.449906 5.536319 42 H 11.070718 12.231006 13.937748 11.671623 9.565943 43 H 9.655849 11.097125 13.091944 11.581304 9.260903 44 H 5.955742 7.009163 8.973061 8.261343 6.070383 45 H 4.829078 5.474660 7.277612 6.600960 4.538256 46 H 5.804365 6.861010 8.438268 6.353434 4.009285 47 H 5.388516 6.968885 8.867549 7.527577 5.133096 48 H 6.710706 8.105460 9.918228 8.070874 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484826 5.966551 4.506727 0.000000 45 H 4.552396 7.169206 6.066714 1.778070 0.000000 46 H 3.522745 6.479663 6.126806 4.755437 4.377643 47 H 4.896005 6.910681 6.020147 4.915370 4.848564 48 H 3.518283 5.183627 4.622043 4.442275 4.752125 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928548257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000008 -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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1833. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3058 755. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1833. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2070 702. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000044 -0.000002791 -0.000001160 2 9 -0.000000991 -0.000001349 -0.000000281 3 9 0.000001041 0.000002856 0.000000899 4 8 0.000000461 0.000000949 0.000000188 5 7 -0.000002021 0.000000953 0.000001055 6 7 -0.000002097 0.000001333 0.000001071 7 7 -0.000002868 0.000002207 0.000001700 8 7 0.000000553 -0.000000915 -0.000000450 9 7 0.000001299 0.000001229 0.000000165 10 6 -0.000002658 0.000002249 0.000001672 11 6 -0.000002454 0.000001048 0.000001106 12 6 -0.000001436 -0.000000185 0.000000262 13 6 -0.000000081 -0.000000185 -0.000000012 14 6 0.000000529 -0.000001035 -0.000000670 15 6 0.000001960 -0.000000869 -0.000000794 16 6 0.000000473 -0.000001518 -0.000000725 17 6 0.000000197 -0.000002829 -0.000001270 18 6 0.000000496 -0.000001468 -0.000000697 19 6 0.000001192 0.000000739 0.000000046 20 6 0.000000609 -0.000000974 -0.000000614 21 6 0.000000298 -0.000001241 -0.000000661 22 6 0.000000302 -0.000000869 -0.000000439 23 6 0.000000951 0.000000218 -0.000000222 24 6 0.000001430 0.000000720 -0.000000114 25 6 0.000001023 0.000000041 -0.000000279 26 6 -0.000000031 0.000000504 0.000000270 27 6 0.000000471 0.000001443 0.000000421 28 6 0.000000522 0.000001861 0.000000619 29 6 0.000000093 0.000001170 0.000000490 30 6 -0.000000457 0.000000124 0.000000147 31 6 -0.000000450 -0.000000221 0.000000067 32 1 -0.000002818 0.000002934 0.000001989 33 1 -0.000002602 0.000000807 0.000001073 34 1 0.000000431 0.000000471 0.000000128 35 1 0.000000087 -0.000001788 -0.000000856 36 1 -0.000000009 -0.000003297 -0.000001397 37 1 -0.000000249 -0.000002258 -0.000000848 38 1 0.000000051 -0.000001266 -0.000000541 39 1 0.000001824 0.000001553 0.000000126 40 1 0.000001546 0.000000556 -0.000000171 41 1 0.000000861 0.000002001 0.000000571 42 1 0.000000106 0.000001493 0.000000576 43 1 -0.000000803 -0.000000472 0.000000025 44 1 -0.000001887 -0.000000936 0.000000187 45 1 -0.000001424 -0.000000559 0.000000166 46 1 0.000002296 -0.000000162 -0.000000782 47 1 0.000002316 -0.000001663 -0.000001237 48 1 0.000001873 -0.000000607 -0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000050 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.23D-11 DEPred=-1.75D-12 R=-7.02D+00 Trust test=-7.02D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-8.82584001D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715219D-03 Quartic linear search produced a step of -0.59209. Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 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0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 -0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95439 0.00000 -0.00000 0.00000 -0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 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-0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 -0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 -0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 -0.00000 0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 -0.00000 0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.055533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947538 6.664975 2 9 0 -2.011436 10.803162 2.889711 3 9 0 2.350523 9.529332 -0.057318 4 8 0 1.107023 8.410686 4.442314 5 7 0 1.134136 11.170774 5.057474 6 7 0 2.182758 10.901522 5.860794 7 7 0 2.701594 12.555783 4.412618 8 7 0 -0.483077 7.355950 6.490680 9 7 0 3.712702 4.224895 12.039294 10 6 0 3.095458 11.756193 5.439165 11 6 0 1.462064 12.153109 4.199052 12 6 0 -0.086758 10.392972 5.137944 13 6 0 -0.044987 9.172824 4.182739 14 6 0 -1.330252 8.307987 4.366147 15 6 0 -1.303601 7.079405 3.446992 16 6 0 -1.463266 7.860870 5.798777 17 6 0 -2.194696 7.255981 8.035858 18 6 0 -0.876004 7.013151 7.769685 19 6 0 2.938083 4.698202 11.320444 20 6 0 0.107470 6.424421 8.696816 21 6 0 -0.142993 6.371973 10.074297 22 6 0 0.779604 5.803757 10.938389 23 6 0 1.975765 5.285698 10.427636 24 6 0 2.242398 5.340188 9.055296 25 6 0 1.310166 5.907493 8.199260 26 6 0 0.061125 9.664453 2.744142 27 6 0 1.175341 9.353115 1.965872 28 6 0 1.265914 9.842403 0.671861 29 6 0 0.286740 10.640928 0.103434 30 6 0 -0.829754 10.957567 0.870870 31 6 0 -0.920161 10.467490 2.162849 32 1 0 4.075912 11.808997 5.890735 33 1 0 0.774332 12.537256 3.458019 34 1 0 0.973661 7.975165 5.303821 35 1 0 -2.195496 8.928289 4.118793 36 1 0 -2.751209 7.051492 8.938420 37 1 0 -1.057084 6.792522 10.479358 38 1 0 0.584398 5.766286 12.004022 39 1 0 3.171382 4.937427 8.667828 40 1 0 1.505802 5.947187 7.133996 41 1 0 1.965634 8.736290 2.373689 42 1 0 0.400119 11.002529 -0.911411 43 1 0 -1.629011 11.578384 0.483640 44 1 0 -0.935047 11.038173 4.903732 45 1 0 -0.171281 10.052959 6.171622 46 1 0 -0.415688 6.478947 3.655587 47 1 0 -2.191482 6.465244 3.611222 48 1 0 -1.283136 7.386038 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660495 4.226027 4.800453 0.000000 5 N 5.455294 3.837832 5.507725 2.827939 0.000000 6 N 5.987659 5.140844 6.077426 3.061627 1.348120 7 N 7.641807 5.253910 5.409527 4.441325 2.188839 8 N 2.555507 5.214032 7.458496 2.799409 4.384329 9 N 9.343822 12.639391 13.278577 9.056738 10.180375 10 C 7.260439 5.786912 5.977053 4.017462 2.082112 11 C 6.584014 3.949929 5.078410 3.767089 1.345142 12 C 4.072472 2.987841 5.803185 2.416293 1.449838 13 C 4.022177 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723283 3.831182 5.624496 2.928154 5.027476 16 C 1.734116 4.173756 7.184888 2.957816 4.272176 17 C 1.716956 6.252912 9.556498 5.014803 5.939487 18 C 2.539531 6.282319 8.831966 4.117875 5.355611 19 C 8.188708 11.525864 12.374915 8.027702 9.185489 20 C 3.984514 7.575329 9.555450 4.800536 6.068502 21 C 4.696659 8.645507 10.901200 6.118670 7.058899 22 C 6.071681 9.877508 11.715514 7.007301 7.969675 23 C 6.755360 10.156795 11.317382 6.807668 8.011310 24 C 6.293536 9.271118 10.029973 5.656557 7.155876 25 C 4.977568 7.949335 9.075855 4.519058 6.132204 26 C 5.240835 2.369252 3.620467 2.355763 2.961733 27 C 6.417437 3.621003 2.346359 2.650586 3.586584 28 C 7.575755 4.072216 1.343909 4.036258 4.584271 29 C 7.801878 3.615422 2.349614 4.946991 5.053843 30 C 6.868979 2.344340 3.607707 4.795093 4.629252 31 C 5.549116 1.353472 4.062838 3.679113 3.618507 32 H 8.065810 6.861024 6.599483 4.739277 3.123412 33 H 6.731872 3.330249 4.887697 4.255361 2.134242 34 H 4.165476 4.768259 5.749173 0.974504 3.209105 35 H 2.834441 2.249371 6.202213 3.358453 4.122658 36 H 2.452820 7.156058 10.634409 6.078513 6.864847 37 H 4.417724 8.637057 11.407167 6.614205 7.305296 38 H 6.771090 10.732154 12.757572 8.027790 8.818459 39 H 7.120634 9.729085 9.893815 5.846373 7.485963 40 H 4.918538 7.346115 8.078386 3.670559 5.633466 41 H 6.582491 4.511688 2.585895 2.263281 3.717634 42 H 8.834337 4.505982 2.589182 5.989970 6.016202 43 H 7.291886 2.556638 4.508652 5.761188 5.359206 44 H 4.094728 2.295675 6.138696 3.359560 2.079119 45 H 3.531312 3.836654 6.740429 2.705851 2.048157 46 H 4.207401 4.672452 5.544586 2.582480 5.136193 47 H 3.481080 4.401196 6.593681 3.918621 5.940823 48 H 4.619251 3.528191 4.881577 3.307360 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441952 0.000000 9 N 9.224529 11.339851 7.628576 0.000000 10 C 1.319566 1.359512 5.768339 10.033102 0.000000 11 C 2.201648 1.320678 5.661084 11.375031 2.088874 12 C 2.435536 3.602604 3.348204 10.005483 3.474997 13 C 3.281328 4.363595 2.969773 10.016370 4.256148 14 C 4.615369 5.856766 2.477443 10.048890 5.712127 15 C 5.708741 6.853082 3.164455 10.350806 6.722560 16 C 4.747937 6.427263 1.301709 8.885663 6.007065 17 C 6.097785 8.073998 2.308075 7.753214 7.414881 18 C 5.302765 7.402018 1.381215 6.860040 6.610619 19 C 8.298161 10.464969 6.488033 1.157928 9.188550 20 C 5.691597 7.916908 2.466481 5.385886 6.925905 21 C 6.609050 8.853576 3.731779 4.830894 7.807807 22 C 7.330622 9.584863 4.877066 3.508256 8.428294 23 C 7.241296 9.463689 5.082466 2.596092 8.246567 24 C 6.413801 8.592447 4.250737 3.508548 7.414124 25 C 5.583025 7.776535 2.869319 4.832098 6.709149 26 C 3.968021 4.256252 4.434173 11.372011 4.565710 27 C 4.310786 4.309651 5.216600 11.584933 4.639547 28 C 5.374697 4.839098 6.565066 12.913624 5.453165 29 C 6.067124 5.297853 7.223615 13.977390 6.132106 30 C 5.829040 5.250589 6.683869 13.809289 6.075722 31 C 4.846781 4.747581 5.348163 12.568912 5.340430 32 H 2.099629 2.152039 6.401090 9.770123 1.080738 33 H 3.229956 2.150799 6.133845 12.303155 3.150019 34 H 3.214919 4.976149 1.978421 8.181288 4.337800 35 H 5.108554 6.101355 3.321217 10.943630 6.142851 36 H 6.974134 8.972913 3.350902 7.706310 8.280248 37 H 6.979369 9.173232 4.068966 5.637106 8.202755 38 H 8.164842 10.402366 5.836392 3.487609 9.234812 39 H 6.665377 8.738814 4.893291 3.488195 7.544906 40 H 5.159918 7.246335 2.520735 5.647888 6.256518 41 H 4.110386 4.391741 4.985092 10.808739 4.448984 42 H 7.003626 6.004554 8.298707 14.987671 6.939934 43 H 6.625822 5.928433 7.431464 14.701729 6.849048 44 H 3.264253 3.971081 4.035028 10.905896 4.128827 45 H 2.521542 4.196622 2.733656 9.136806 3.756206 46 H 5.583371 6.871570 2.968405 9.613058 6.584726 47 H 6.623829 7.853603 3.464575 10.531426 7.699821 48 H 6.029620 6.830792 4.169452 11.308845 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956860 2.518793 1.506664 2.483360 17 C 7.216290 4.762565 4.810620 3.914175 4.677919 18 C 6.680954 4.355704 4.268601 3.669743 4.344296 19 C 10.414821 8.933274 8.936878 8.922527 9.254905 20 C 7.408284 5.334107 5.287141 4.936554 5.475471 21 C 8.397395 6.367039 6.524173 6.143347 6.765253 22 C 9.284324 7.446921 7.594035 7.342821 7.879597 23 C 9.285498 7.636694 7.628363 7.536951 7.918398 24 C 8.402852 6.804502 6.607802 6.599983 6.859451 25 C 7.418386 5.607368 5.350820 5.237073 5.548803 26 C 3.205122 2.506571 1.523982 2.531171 3.006484 27 C 3.592948 3.568787 2.536968 3.623756 3.675409 28 C 4.221246 4.698803 3.806976 4.768885 4.683793 29 C 4.521301 5.054431 4.348115 5.121328 5.137413 30 C 4.214089 4.367920 3.843129 4.414491 4.679858 31 C 3.558431 3.090518 2.553829 3.112257 3.643510 32 H 3.132476 4.460901 5.181551 6.618765 7.568361 33 H 1.081515 2.856848 3.537783 4.810477 5.840040 34 H 4.349053 2.645334 1.931024 2.509585 3.071827 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138782 5.719126 5.868576 4.950109 5.679096 37 H 8.632742 6.514252 6.807172 6.304173 7.042531 38 H 10.123209 8.306606 8.554128 8.274253 8.860677 39 H 8.657817 7.269012 6.956986 7.080243 7.202130 40 H 6.865077 5.126937 4.638922 4.612761 4.771652 41 H 3.906428 3.820735 2.739676 3.875073 3.819050 42 H 5.344942 6.099452 5.431050 6.173116 6.106492 43 H 4.867170 5.044432 4.688196 5.085136 5.397050 44 H 2.736018 1.091208 2.188964 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765480 4.189007 46 H 6.001452 4.198234 2.769888 2.164881 1.091995 47 H 6.785702 4.710392 3.502151 2.169638 1.092015 48 H 5.788085 4.239785 2.812114 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758792 10.319569 6.777484 27 C 4.886739 7.252577 6.585415 10.596391 7.417764 28 C 6.136789 8.537791 7.935464 11.943672 8.799120 29 C 6.574814 8.974338 8.560616 12.967919 9.573781 30 C 5.854497 8.179356 7.946962 12.750288 9.092482 31 C 4.506596 6.813990 6.585667 11.490530 7.752107 32 H 6.802843 8.040650 7.145073 9.018859 7.253709 33 H 5.688109 7.593656 7.199292 11.311513 8.078147 34 H 2.489309 4.244967 3.229120 7.127216 3.829819 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734894 2.724664 4.588568 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685774 4.597580 2.150696 41 H 4.924931 7.180517 6.337262 9.863886 6.984229 42 H 7.639952 10.041082 9.638727 13.993002 10.647195 43 H 6.488302 8.720044 8.631038 13.624668 9.850633 44 H 3.342960 5.069706 4.941455 9.816851 6.063088 45 H 2.571672 3.923350 3.505834 8.053070 4.429514 46 H 2.756882 4.791182 4.174095 8.553881 5.068596 47 H 2.695082 4.494739 4.395850 9.426929 5.581229 48 H 3.437678 5.711748 5.399167 10.229299 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086631 9.048504 7.955368 6.740413 27 C 8.739095 9.657154 9.422633 8.215969 7.123596 28 C 10.121004 11.043041 10.790857 9.565848 8.493952 29 C 10.854804 11.875916 11.752465 10.585758 9.433727 30 C 10.305454 11.423954 11.461798 10.391241 9.153568 31 C 8.942497 10.082147 10.175660 9.154061 7.887090 32 H 8.053731 8.509252 8.218730 7.431132 6.914217 33 H 9.089958 10.064590 10.129368 9.234854 8.168246 34 H 5.155055 6.041608 5.872898 4.756718 3.573804 35 H 6.798202 8.069746 8.394604 7.545756 6.169691 36 H 2.924851 4.245392 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326804 9.130197 8.762006 7.500266 6.509148 42 H 11.934103 12.945617 12.796047 11.609968 10.478164 43 H 11.013432 12.183986 12.307533 11.286106 10.016415 44 H 7.009674 8.170448 8.489836 7.732961 6.498105 45 H 5.364824 6.456157 6.741679 6.029232 4.846740 46 H 6.425391 7.411060 7.280353 6.125280 4.893884 47 H 6.780586 7.934248 8.075938 7.110766 5.798510 48 H 7.825677 8.926520 8.915928 7.805356 6.523529 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533411 5.463444 6.245016 7.015344 7.070328 33 H 3.044879 3.539218 3.907245 3.884205 3.429555 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065984 36 H 7.287377 8.326566 9.605335 10.008504 9.167048 37 H 8.326580 9.166232 10.530199 11.147909 10.474842 38 H 10.060562 10.676096 12.062217 12.863698 12.365124 39 H 8.191980 8.270351 9.572100 10.686437 10.632202 40 H 5.930934 6.198311 7.549136 8.540850 8.353770 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917604 4.969248 4.035041 45 H 3.457249 4.471187 5.688343 6.113787 5.417552 46 H 3.347466 3.694232 4.800338 5.516637 5.290003 47 H 4.007617 4.731012 5.656734 5.990200 5.435512 48 H 2.667856 3.178198 3.938753 4.281076 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966558 4.925382 0.000000 35 H 2.796665 7.125224 4.720291 3.515151 0.000000 36 H 7.805776 8.861818 8.518089 5.285654 5.201921 37 H 9.093319 8.518693 9.255013 5.684079 6.805459 38 H 11.009709 9.277786 10.904874 7.065647 8.938843 39 H 9.467685 7.466519 9.520786 5.037299 8.088515 40 H 7.143580 6.520122 7.581350 2.783058 5.628323 41 H 3.371842 5.124882 4.128234 3.185749 4.516332 42 H 3.388286 7.773741 4.646218 6.937074 6.028486 43 H 2.134549 7.863588 3.942389 6.556770 4.534120 44 H 2.799703 5.165080 2.694311 3.631150 2.580014 45 H 4.099136 4.604478 3.798626 2.526103 3.094582 46 H 4.288500 7.319822 6.177240 2.624049 3.062932 47 H 4.442073 8.545882 6.759353 3.893954 2.514803 48 H 3.111716 7.776596 5.647134 3.725485 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294408 4.960135 4.302289 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866619 10.172122 7.449925 5.536340 42 H 11.070715 12.230994 13.937741 11.671641 9.565960 43 H 9.655847 11.097115 13.091939 11.581322 9.260921 44 H 5.955735 7.009141 8.973050 8.261373 6.070417 45 H 4.829079 5.474640 7.277603 6.600993 4.538297 46 H 5.804377 6.861018 8.438272 6.353418 4.009267 47 H 5.388508 6.968878 8.867533 7.527536 5.133052 48 H 6.710703 8.105459 9.918226 8.070867 5.680701 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966559 4.506731 0.000000 45 H 4.552397 7.169208 6.066716 1.778070 0.000000 46 H 3.522720 6.479646 6.126798 4.755433 4.377640 47 H 4.895993 6.910684 6.020161 4.915372 4.848563 48 H 3.518283 5.183626 4.622045 4.442279 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924089479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000003 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000004 0.000006 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3293. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2946 2738. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.36D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000033 -0.000002958 -0.000001246 2 9 -0.000000963 -0.000001339 -0.000000254 3 9 0.000001057 0.000002882 0.000000883 4 8 0.000000431 0.000000801 0.000000254 5 7 -0.000001975 0.000000797 0.000000852 6 7 -0.000002067 0.000001333 0.000001079 7 7 -0.000002865 0.000002156 0.000001659 8 7 0.000000536 -0.000000930 -0.000000494 9 7 0.000001275 0.000001263 0.000000143 10 6 -0.000002674 0.000002298 0.000001713 11 6 -0.000002516 0.000001193 0.000001271 12 6 -0.000001482 -0.000000348 0.000000304 13 6 -0.000000093 0.000000072 0.000000014 14 6 0.000000537 -0.000001129 -0.000000627 15 6 0.000001911 -0.000000852 -0.000000848 16 6 0.000000507 -0.000001510 -0.000000750 17 6 0.000000170 -0.000002699 -0.000001139 18 6 0.000000501 -0.000001442 -0.000000772 19 6 0.000001146 0.000000764 0.000000007 20 6 0.000000632 -0.000000935 -0.000000572 21 6 0.000000215 -0.000001460 -0.000000669 22 6 0.000000419 -0.000000946 -0.000000488 23 6 0.000000931 0.000000230 -0.000000234 24 6 0.000001413 0.000000744 0.000000011 25 6 0.000001136 0.000000204 -0.000000240 26 6 -0.000000051 0.000000401 0.000000203 27 6 0.000000529 0.000001465 0.000000419 28 6 0.000000484 0.000001857 0.000000686 29 6 0.000000084 0.000001180 0.000000456 30 6 -0.000000412 0.000000090 0.000000141 31 6 -0.000000484 -0.000000245 0.000000076 32 1 -0.000002799 0.000002940 0.000001985 33 1 -0.000002585 0.000000796 0.000001060 34 1 0.000000479 0.000000566 0.000000070 35 1 0.000000105 -0.000001731 -0.000000787 36 1 0.000000025 -0.000003296 -0.000001371 37 1 -0.000000301 -0.000002295 -0.000000864 38 1 0.000000039 -0.000001317 -0.000000557 39 1 0.000001834 0.000001611 0.000000145 40 1 0.000001541 0.000000601 -0.000000197 41 1 0.000000853 0.000002027 0.000000584 42 1 0.000000114 0.000001507 0.000000590 43 1 -0.000000807 -0.000000459 0.000000035 44 1 -0.000001851 -0.000000878 0.000000115 45 1 -0.000001461 -0.000000569 0.000000178 46 1 0.000002252 -0.000000189 -0.000000736 47 1 0.000002271 -0.000001644 -0.000001296 48 1 0.000001926 -0.000000609 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000052 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= -2.23D-11 DEPred=-3.06D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 7.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-6.19899300D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.23711 0.00000 0.00000 -0.00001 -0.00001 1.23710 D6 -0.88268 -0.00000 0.00000 -0.00001 -0.00001 -0.88269 D7 -2.98088 0.00000 0.00000 -0.00001 -0.00001 -2.98088 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 -0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 -0.00000 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-3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.443694D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947517 6.664969 2 9 0 -2.011432 10.803170 2.889719 3 9 0 2.350514 9.529328 -0.057324 4 8 0 1.107019 8.410676 4.442309 5 7 0 1.134149 11.170764 5.057470 6 7 0 2.182774 10.901505 5.860784 7 7 0 2.701609 12.555771 4.412613 8 7 0 -0.483078 7.355956 6.490683 9 7 0 3.712707 4.224920 12.039303 10 6 0 3.095475 11.756175 5.439155 11 6 0 1.462078 12.153102 4.199051 12 6 0 -0.086748 10.392969 5.137945 13 6 0 -0.044988 9.172822 4.182738 14 6 0 -1.330256 8.307991 4.366149 15 6 0 -1.303616 7.079412 3.446990 16 6 0 -1.463269 7.860870 5.798778 17 6 0 -2.194704 7.255961 8.035852 18 6 0 -0.876008 7.013147 7.769684 19 6 0 2.938087 4.698221 11.320452 20 6 0 0.107468 6.424423 8.696818 21 6 0 -0.143010 6.371946 10.074295 22 6 0 0.779588 5.803736 10.938388 23 6 0 1.975766 5.285711 10.427642 24 6 0 2.242416 5.340230 9.055306 25 6 0 1.310182 5.907529 8.199268 26 6 0 0.061123 9.664452 2.744142 27 6 0 1.175337 9.353111 1.965868 28 6 0 1.265908 9.842402 0.671858 29 6 0 0.286736 10.640932 0.103436 30 6 0 -0.829755 10.957574 0.870875 31 6 0 -0.920160 10.467495 2.162854 32 1 0 4.075932 11.808974 5.890721 33 1 0 0.774344 12.537254 3.458022 34 1 0 0.973658 7.975161 5.303819 35 1 0 -2.195498 8.928299 4.118799 36 1 0 -2.751219 7.051463 8.938410 37 1 0 -1.057115 6.792468 10.479352 38 1 0 0.584370 5.766243 12.004019 39 1 0 3.171413 4.937496 8.667843 40 1 0 1.505830 5.947244 7.134007 41 1 0 1.965628 8.736282 2.373682 42 1 0 0.400113 11.002535 -0.911409 43 1 0 -1.629011 11.578395 0.483648 44 1 0 -0.935034 11.038175 4.903734 45 1 0 -0.171270 10.052956 6.171623 46 1 0 -0.415703 6.478950 3.655577 47 1 0 -2.191497 6.465253 3.611225 48 1 0 -1.283157 7.386048 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828339 0.000000 3 F 8.713518 5.416116 0.000000 4 O 4.660499 4.226026 4.800454 0.000000 5 N 5.455316 3.837832 5.507719 2.827940 0.000000 6 N 5.987682 5.140843 6.077418 3.061626 1.348120 7 N 7.641829 5.253910 5.409524 4.441330 2.188839 8 N 2.555507 5.214029 7.458498 2.799407 4.384323 9 N 9.343823 12.639384 13.278581 9.056737 10.180359 10 C 7.260462 5.786911 5.977047 4.017465 2.082112 11 C 6.584034 3.949928 5.078409 3.767093 1.345142 12 C 4.072492 2.987840 5.803183 2.416293 1.449839 13 C 4.022185 2.863012 4.882996 1.405476 2.479373 14 C 2.842632 2.978214 5.882758 2.440625 3.840141 15 C 3.723270 3.831179 5.624498 2.928153 5.027475 16 C 1.734116 4.173756 7.184889 2.957816 4.272179 17 C 1.716956 6.252917 9.556501 5.014807 5.939504 18 C 2.539532 6.282318 8.831969 4.117877 5.355615 19 C 8.188709 11.525858 12.374919 8.027701 9.185475 20 C 3.984514 7.575326 9.555454 4.800537 6.068499 21 C 4.696658 8.645512 10.901212 6.118681 7.058918 22 C 6.071681 9.877510 11.715525 7.007310 7.969686 23 C 6.755361 10.156790 11.317386 6.807668 8.011299 24 C 6.293537 9.271106 10.029968 5.656546 7.155842 25 C 4.977569 7.949323 9.075849 4.519045 6.132171 26 C 5.240841 2.369252 3.620467 2.355764 2.961731 27 C 6.417441 3.621003 2.346359 2.650587 3.586581 28 C 7.575758 4.072216 1.343909 4.036259 4.584266 29 C 7.801882 3.615422 2.349614 4.946992 5.053839 30 C 6.868984 2.344341 3.607707 4.795093 4.629249 31 C 5.549122 1.353472 4.062838 3.679113 3.618505 32 H 8.065834 6.861024 6.599476 4.739279 3.123412 33 H 6.731891 3.330249 4.887697 4.255365 2.134242 34 H 4.165480 4.768257 5.749175 0.974504 3.209100 35 H 2.834442 2.249369 6.202215 3.358453 4.122657 36 H 2.452819 7.156064 10.634412 6.078518 6.864869 37 H 4.417722 8.637070 11.407185 6.614224 7.305335 38 H 6.771089 10.732161 12.757589 8.027804 8.818483 39 H 7.120636 9.729066 9.893803 5.846353 7.485911 40 H 4.918540 7.346096 8.078370 3.670529 5.633410 41 H 6.582494 4.511688 2.585894 2.263282 3.717630 42 H 8.834340 4.505982 2.589182 5.989970 6.016197 43 H 7.291891 2.556638 4.508652 5.761189 5.359204 44 H 4.094751 2.295673 6.138692 3.359560 2.079119 45 H 3.531337 3.836654 6.740427 2.705851 2.048157 46 H 4.207391 4.672448 5.544583 2.582478 5.136191 47 H 3.481058 4.401195 6.593684 3.918619 5.940823 48 H 4.619237 3.528186 4.881583 3.307364 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480453 6.441947 0.000000 9 N 9.224510 11.339833 7.628577 0.000000 10 C 1.319566 1.359512 5.768335 10.033082 0.000000 11 C 2.201648 1.320678 5.661079 11.375015 2.088874 12 C 2.435537 3.602604 3.348198 10.005471 3.474997 13 C 3.281327 4.363597 2.969770 10.016367 4.256149 14 C 4.615369 5.856767 2.477444 10.048893 5.712128 15 C 5.708740 6.853084 3.164463 10.350820 6.722561 16 C 4.747940 6.427267 1.301709 8.885663 6.007069 17 C 6.097805 8.074016 2.308075 7.753215 7.414901 18 C 5.302770 7.402023 1.381215 6.860041 6.610625 19 C 8.298144 10.464954 6.488034 1.157928 9.188533 20 C 5.691594 7.916907 2.466481 5.385886 6.925903 21 C 6.609073 8.853598 3.731781 4.830893 7.807831 22 C 7.330637 9.584878 4.877068 3.508256 8.428311 23 C 7.241283 9.463677 5.082467 2.596092 8.246554 24 C 6.413759 8.592409 4.250736 3.508548 7.414082 25 C 5.582985 7.776500 2.869317 4.832098 6.709110 26 C 3.968018 4.256253 4.434172 11.372010 4.565708 27 C 4.310780 4.309651 5.216601 11.584934 4.639544 28 C 5.374690 4.839096 6.565066 12.913626 5.453160 29 C 6.067118 5.297851 7.223615 13.977390 6.132102 30 C 5.829036 5.250587 6.683867 13.809286 6.075720 31 C 4.846778 4.747581 5.348161 12.568908 5.340428 32 H 2.099629 2.152039 6.401085 9.770101 1.080738 33 H 3.229956 2.150799 6.133840 12.303140 3.150019 34 H 3.214912 4.976148 1.978420 8.181287 4.337798 35 H 5.108554 6.101355 3.321216 10.943630 6.142851 36 H 6.974159 8.972936 3.350902 7.706311 8.280274 37 H 6.979415 9.173276 4.068969 5.637105 8.202803 38 H 8.164872 10.402396 5.836394 3.487609 9.234846 39 H 6.665312 8.738753 4.893289 3.488196 7.544838 40 H 5.159850 7.246275 2.520732 5.647888 6.256451 41 H 4.110380 4.391742 4.985094 10.808742 4.448981 42 H 7.003620 6.004551 8.298707 14.987672 6.939929 43 H 6.625819 5.928431 7.431462 14.701725 6.849045 44 H 3.264254 3.971080 4.035023 10.905883 4.128826 45 H 2.521543 4.196621 2.733649 9.136791 3.756206 46 H 5.583369 6.871571 2.968418 9.613079 6.584726 47 H 6.623828 7.853605 3.464582 10.531440 7.699822 48 H 6.029621 6.830795 4.169460 11.308861 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914045 2.551046 1.534591 0.000000 16 C 5.435074 2.956862 2.518794 1.506664 2.483359 17 C 7.216307 4.762580 4.810626 3.914174 4.677912 18 C 6.680958 4.355707 4.268603 3.669744 4.344298 19 C 10.414807 8.933262 8.936875 8.922529 9.254919 20 C 7.408282 5.334103 5.287140 4.936555 5.475478 21 C 8.397414 6.367051 6.524182 6.143351 6.765256 22 C 9.284336 7.446928 7.594042 7.342824 7.879602 23 C 9.285487 7.636684 7.628361 7.536953 7.918409 24 C 8.402819 6.804476 6.607790 6.599984 6.859468 25 C 7.418355 5.607342 5.350807 5.237073 5.548819 26 C 3.205123 2.506570 1.523981 2.531171 3.006483 27 C 3.592948 3.568786 2.536969 3.623757 3.675410 28 C 4.221245 4.698801 3.806976 4.768885 4.683794 29 C 4.521300 5.054429 4.348114 5.121328 5.137412 30 C 4.214088 4.367919 3.843129 4.414490 4.679856 31 C 3.558431 3.090517 2.553828 3.112257 3.643508 32 H 3.132475 4.460902 5.181552 6.618766 7.568362 33 H 1.081515 2.856847 3.537785 4.810477 5.840040 34 H 4.349052 2.645330 1.931024 2.509586 3.071833 35 H 4.876849 2.762379 2.165311 1.092980 2.159899 36 H 8.138803 5.719144 5.868583 4.950108 5.679087 37 H 8.632781 6.514280 6.807189 6.304178 7.042528 38 H 10.123233 8.306622 8.554139 8.274257 8.860680 39 H 8.657765 7.268974 6.956966 7.080243 7.202152 40 H 6.865024 5.126894 4.638898 4.612759 4.771675 41 H 3.906429 3.820733 2.739676 3.875075 3.819053 42 H 5.344940 6.099450 5.431050 6.173116 6.106491 43 H 4.867169 5.044431 4.688196 5.085136 5.397048 44 H 2.736016 1.091208 2.188963 2.810534 4.234354 45 H 3.312020 1.091441 2.178588 2.765481 4.189009 46 H 6.001451 4.198233 2.769887 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239785 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024265 2.501930 3.721212 1.401048 22 C 5.973090 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939367 3.765108 2.454999 2.421154 25 C 4.155709 3.758882 2.487239 3.722135 1.400448 26 C 3.861021 6.236327 5.758794 10.319567 6.777484 27 C 4.886739 7.252580 6.585418 10.596393 7.417766 28 C 6.136790 8.537794 7.935466 11.943673 8.799122 29 C 6.574815 8.974342 8.560617 12.967919 9.573782 30 C 5.854498 8.179359 7.946962 12.750286 9.092482 31 C 4.506596 6.813995 6.585668 11.490526 7.752105 32 H 6.802847 8.040671 7.145080 9.018840 7.253708 33 H 5.688112 7.593670 7.199295 11.311500 8.078144 34 H 2.489310 4.244971 3.229122 7.127215 3.829820 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818113 2.734890 2.724664 4.588568 2.160819 38 H 6.861873 5.068418 4.649415 2.673559 3.405615 39 H 6.185299 5.879618 4.636446 2.673580 3.405811 40 H 3.776287 4.027408 2.685774 4.597580 2.150696 41 H 4.924933 7.180521 6.337265 9.863889 6.984232 42 H 7.639952 10.041085 9.638729 13.993003 10.647196 43 H 6.488303 8.720048 8.631039 13.624665 9.850632 44 H 3.342963 5.069721 4.941458 9.816840 6.063085 45 H 2.571676 3.923369 3.505837 8.053057 4.429510 46 H 2.756883 4.791179 4.174102 8.553901 5.068608 47 H 2.695079 4.494725 4.395849 9.426941 5.581233 48 H 3.437677 5.711742 5.399169 10.229314 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038246 9.086638 9.048502 7.955358 6.740402 27 C 8.739106 9.657163 9.422635 8.215961 7.123588 28 C 10.121014 11.043051 10.790859 9.565841 8.493944 29 C 10.854813 11.875924 11.752465 10.585750 9.433719 30 C 10.305461 11.423959 11.461796 10.391232 9.153558 31 C 8.942504 10.082152 10.175657 9.154050 7.887079 32 H 8.053759 8.509272 8.218717 7.431086 6.914175 33 H 9.089974 10.064600 10.129357 9.234824 8.168218 34 H 5.155065 6.041616 5.872897 4.756707 3.573790 35 H 6.798204 8.069747 8.394604 7.545755 6.169689 36 H 2.924848 4.245390 5.261186 5.279997 4.283677 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326817 9.130209 8.762009 7.500259 6.509140 42 H 11.934112 12.945625 12.796048 11.609961 10.478156 43 H 11.013438 12.183990 12.307530 11.286096 10.016405 44 H 7.009685 8.170454 8.489826 7.732937 6.498081 45 H 5.364838 6.456164 6.741668 6.029203 4.846711 46 H 6.425399 7.411071 7.280371 6.125304 4.893907 47 H 6.780581 7.934247 8.075949 7.110787 5.798530 48 H 7.825681 8.926527 8.915941 7.805374 6.523545 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533409 5.463440 6.245011 7.015340 7.070324 33 H 3.044881 3.539220 3.907246 3.884205 3.429555 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742980 4.022201 4.969740 5.021727 4.065984 36 H 7.287382 8.326570 9.605339 10.008508 9.167052 37 H 8.326597 9.166250 10.530217 11.147926 10.474857 38 H 10.060573 10.676111 12.062232 12.863711 12.365134 39 H 8.191962 8.270335 9.572086 10.686422 10.632186 40 H 5.930913 6.198291 7.549118 8.540833 8.353752 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746504 3.990509 4.917601 4.969245 4.035038 45 H 3.457248 4.471186 5.688341 6.113786 5.417551 46 H 3.347461 3.694228 4.800333 5.516631 5.289998 47 H 4.007618 4.731014 5.656736 5.990202 5.435513 48 H 2.667857 3.178203 3.938756 4.281077 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966556 4.925381 0.000000 35 H 2.796665 7.125224 4.720290 3.515152 0.000000 36 H 7.805781 8.861846 8.518107 5.285658 5.201921 37 H 9.093334 8.518746 9.255046 5.684096 6.805462 38 H 11.009719 9.277824 10.904895 7.065660 8.938845 39 H 9.467668 7.466443 9.520740 5.037280 8.088512 40 H 7.143560 6.520051 7.581303 2.783027 5.628320 41 H 3.371842 5.124878 4.128236 3.185751 4.516334 42 H 3.388286 7.773735 4.646218 6.937075 6.028487 43 H 2.134549 7.863585 3.942388 6.556769 4.534120 44 H 2.799701 5.165080 2.694308 3.631147 2.580013 45 H 4.099135 4.604478 3.798625 2.526099 3.094582 46 H 4.288495 7.319822 6.177239 2.624056 3.062932 47 H 4.442073 8.545883 6.759354 3.893957 2.514804 48 H 3.111713 7.776599 5.647136 3.725493 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304684 0.000000 38 H 4.709130 2.464188 0.000000 39 H 6.294413 4.960135 4.302288 0.000000 40 H 4.753697 4.298188 4.959724 2.479196 0.000000 41 H 8.257295 8.866638 10.172138 7.449910 5.536320 42 H 11.070718 12.231010 13.937754 11.671627 9.565944 43 H 9.655851 11.097128 13.091948 11.581306 9.260905 44 H 5.955754 7.009168 8.973065 8.261338 6.070379 45 H 4.829100 5.474672 7.277619 6.600953 4.538250 46 H 5.804372 6.861020 8.438280 6.353447 4.009298 47 H 5.388491 6.968863 8.867528 7.527565 5.133084 48 H 6.710694 8.105458 9.918231 8.070890 5.680723 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966556 4.506729 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522718 6.479640 6.126792 4.755431 4.377642 47 H 4.895996 6.910686 6.020161 4.915373 4.848564 48 H 3.518291 5.183626 4.622041 4.442277 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923959344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000000 -0.000009 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000239 -0.000002936 -0.000001215 2 9 -0.000001029 -0.000001297 -0.000000306 3 9 0.000000999 0.000002894 0.000000919 4 8 0.000000387 0.000000971 0.000000257 5 7 -0.000002174 0.000000707 0.000000937 6 7 -0.000002117 0.000001606 0.000001239 7 7 -0.000002942 0.000002251 0.000001690 8 7 0.000000756 -0.000000903 -0.000000761 9 7 0.000001274 0.000001243 0.000000145 10 6 -0.000002520 0.000002081 0.000001638 11 6 -0.000002533 0.000001093 0.000001146 12 6 -0.000001191 -0.000000135 0.000000216 13 6 -0.000000116 -0.000000183 0.000000008 14 6 0.000000564 -0.000001055 -0.000000496 15 6 0.000001773 -0.000000939 -0.000000946 16 6 0.000000103 -0.000001437 -0.000000871 17 6 0.000000143 -0.000002564 -0.000001137 18 6 0.000000312 -0.000001596 -0.000000501 19 6 0.000001310 0.000000674 0.000000130 20 6 0.000000602 -0.000000916 -0.000000477 21 6 0.000000211 -0.000001384 -0.000000653 22 6 0.000000186 -0.000000740 -0.000000424 23 6 0.000000893 0.000000233 -0.000000181 24 6 0.000001364 0.000000704 -0.000000369 25 6 0.000001287 0.000000086 -0.000000284 26 6 0.000000076 0.000000403 0.000000039 27 6 0.000000327 0.000001508 0.000000652 28 6 0.000000679 0.000001809 0.000000527 29 6 0.000000043 0.000001201 0.000000461 30 6 -0.000000541 0.000000115 0.000000252 31 6 -0.000000329 -0.000000346 -0.000000002 32 1 -0.000002793 0.000002944 0.000002035 33 1 -0.000002583 0.000000853 0.000001082 34 1 0.000000526 0.000000527 0.000000053 35 1 0.000000177 -0.000001822 -0.000000716 36 1 0.000000054 -0.000003291 -0.000001362 37 1 -0.000000230 -0.000002227 -0.000000854 38 1 0.000000075 -0.000001245 -0.000000512 39 1 0.000001847 0.000001500 0.000000135 40 1 0.000001517 0.000000519 -0.000000210 41 1 0.000000855 0.000002028 0.000000598 42 1 0.000000140 0.000001508 0.000000546 43 1 -0.000000831 -0.000000455 0.000000028 44 1 -0.000001829 -0.000000947 0.000000210 45 1 -0.000001516 -0.000000592 0.000000166 46 1 0.000002274 -0.000000197 -0.000000712 47 1 0.000002329 -0.000001621 -0.000001327 48 1 0.000001953 -0.000000630 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000102 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= 2.50D-11 DEPred=-1.44D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-2.22335840D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.382050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963041 7.947562 6.664982 2 9 0 -2.011440 10.803155 2.889704 3 9 0 2.350531 9.529336 -0.057313 4 8 0 1.107026 8.410696 4.442320 5 7 0 1.134122 11.170783 5.057479 6 7 0 2.182740 10.901539 5.860808 7 7 0 2.701582 12.555791 4.412623 8 7 0 -0.483077 7.355942 6.490676 9 7 0 3.712700 4.224876 12.039283 10 6 0 3.095441 11.756208 5.439178 11 6 0 1.462055 12.153113 4.199053 12 6 0 -0.086768 10.392976 5.137944 13 6 0 -0.044988 9.172827 4.182740 14 6 0 -1.330248 8.307983 4.366145 15 6 0 -1.303586 7.079398 3.446994 16 6 0 -1.463265 7.860870 5.798776 17 6 0 -2.194689 7.256003 8.035865 18 6 0 -0.876001 7.013156 7.769685 19 6 0 2.938081 4.698185 11.320435 20 6 0 0.107471 6.424419 8.696815 21 6 0 -0.142977 6.371997 10.074299 22 6 0 0.779618 5.803776 10.938388 23 6 0 1.975763 5.285686 10.427629 24 6 0 2.242382 5.340150 9.055285 25 6 0 1.310152 5.907461 8.199252 26 6 0 0.061126 9.664453 2.744142 27 6 0 1.175345 9.353118 1.965875 28 6 0 1.265920 9.842405 0.671863 29 6 0 0.286745 10.640926 0.103434 30 6 0 -0.829753 10.957562 0.870867 31 6 0 -0.920161 10.467486 2.162846 32 1 0 4.075893 11.809017 5.890754 33 1 0 0.774326 12.537255 3.458014 34 1 0 0.973661 7.975168 5.303822 35 1 0 -2.195495 8.928278 4.118785 36 1 0 -2.751199 7.051525 8.938431 37 1 0 -1.057055 6.792570 10.479363 38 1 0 0.584424 5.766325 12.004025 39 1 0 3.171354 4.937365 8.667813 40 1 0 1.505775 5.947135 7.133984 41 1 0 1.965639 8.736296 2.373695 42 1 0 0.400124 11.002526 -0.911412 43 1 0 -1.629012 11.578375 0.483633 44 1 0 -0.935059 11.038172 4.903728 45 1 0 -0.171294 10.052962 6.171621 46 1 0 -0.415667 6.478948 3.655591 47 1 0 -2.191461 6.465229 3.611225 48 1 0 -1.283122 7.386027 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828320 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660490 4.226026 4.800453 0.000000 5 N 5.455269 3.837833 5.507731 2.827938 0.000000 6 N 5.987632 5.140844 6.077437 3.061628 1.348120 7 N 7.641783 5.253912 5.409528 4.441318 2.188839 8 N 2.555507 5.214036 7.458494 2.799410 4.384336 9 N 9.343823 12.639395 13.278570 9.056737 10.180386 10 C 7.260412 5.786913 5.977061 4.017458 2.082112 11 C 6.583991 3.949930 5.078409 3.767082 1.345142 12 C 4.072449 2.987840 5.803188 2.416292 1.449838 13 C 4.022168 2.863013 4.882996 1.405475 2.479375 14 C 2.842634 2.978218 5.882755 2.440626 3.840142 15 C 3.723298 3.831187 5.624494 2.928153 5.027476 16 C 1.734116 4.173755 7.184886 2.957816 4.272173 17 C 1.716956 6.252906 9.556495 5.014799 5.939467 18 C 2.539531 6.282319 8.831963 4.117873 5.355606 19 C 8.188708 11.525868 12.374909 8.027701 9.185500 20 C 3.984514 7.575331 9.555447 4.800534 6.068504 21 C 4.696659 8.645503 10.901189 6.118659 7.058882 22 C 6.071682 9.877505 11.715502 7.007292 7.969663 23 C 6.755360 10.156799 11.317377 6.807667 8.011319 24 C 6.293535 9.271128 10.029976 5.656566 7.155905 25 C 4.977567 7.949345 9.075859 4.519069 6.132233 26 C 5.240829 2.369252 3.620467 2.355763 2.961736 27 C 6.417432 3.621003 2.346359 2.650586 3.586589 28 C 7.575751 4.072216 1.343909 4.036258 4.584276 29 C 7.801874 3.615422 2.349614 4.946991 5.053847 30 C 6.868973 2.344340 3.607707 4.795093 4.629254 31 C 5.549109 1.353472 4.062838 3.679113 3.618509 32 H 8.065783 6.861026 6.599494 4.739274 3.123412 33 H 6.731853 3.330251 4.887691 4.255354 2.134242 34 H 4.165470 4.768260 5.749172 0.974504 3.209110 35 H 2.834440 2.249373 6.202210 3.358453 4.122660 36 H 2.452820 7.156050 10.634406 6.078508 6.864822 37 H 4.417725 8.637046 11.407150 6.614187 7.305261 38 H 6.771091 10.732148 12.757556 8.027776 8.818436 39 H 7.120633 9.729099 9.893824 5.846390 7.486008 40 H 4.918535 7.346131 8.078399 3.670585 5.633516 41 H 6.582486 4.511687 2.585895 2.263281 3.717639 42 H 8.834333 4.505982 2.589182 5.989970 6.016206 43 H 7.291880 2.556637 4.508652 5.761188 5.359208 44 H 4.094704 2.295674 6.138698 3.359559 2.079119 45 H 3.531284 3.836653 6.740430 2.705850 2.048157 46 H 4.207418 4.672455 5.544581 2.582477 5.136190 47 H 3.481102 4.401204 6.593679 3.918619 5.940824 48 H 4.619262 3.528197 4.881577 3.307362 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480466 6.441955 0.000000 9 N 9.224541 11.339861 7.628575 0.000000 10 C 1.319566 1.359512 5.768343 10.033113 0.000000 11 C 2.201648 1.320678 5.661089 11.375041 2.088874 12 C 2.435536 3.602603 3.348212 10.005493 3.474996 13 C 3.281330 4.363592 2.969775 10.016372 4.256147 14 C 4.615369 5.856764 2.477441 10.048887 5.712126 15 C 5.708741 6.853079 3.164445 10.350790 6.722558 16 C 4.747932 6.427258 1.301709 8.885662 6.007060 17 C 6.097761 8.073977 2.308075 7.753215 7.414857 18 C 5.302757 7.402011 1.381215 6.860040 6.610610 19 C 8.298173 10.464978 6.488033 1.157928 9.188560 20 C 5.691597 7.916907 2.466481 5.385886 6.925903 21 C 6.609026 8.853553 3.731778 4.830894 7.807780 22 C 7.330604 9.584845 4.877065 3.508256 8.428274 23 C 7.241305 9.463696 5.082465 2.596092 8.246574 24 C 6.413836 8.592476 4.250737 3.508548 7.414158 25 C 5.583059 7.776563 2.869320 4.832098 6.709181 26 C 3.968026 4.256251 4.434174 11.372011 4.565712 27 C 4.310795 4.309651 5.216599 11.584929 4.639552 28 C 5.374706 4.839098 6.565065 12.913620 5.453171 29 C 6.067131 5.297854 7.223615 13.977388 6.132112 30 C 5.829045 5.250590 6.683870 13.809289 6.075726 31 C 4.846784 4.747582 5.348165 12.568914 5.340432 32 H 2.099629 2.152039 6.401093 9.770134 1.080738 33 H 3.229956 2.150799 6.133850 12.303165 3.150019 34 H 3.214926 4.976149 1.978421 8.181287 4.337803 35 H 5.108556 6.101356 3.321217 10.943630 6.142852 36 H 6.974103 8.972886 3.350902 7.706310 8.280218 37 H 6.979323 9.173189 4.068963 5.637106 8.202707 38 H 8.164812 10.402335 5.836390 3.487610 9.234778 39 H 6.665433 8.738863 4.893292 3.488195 7.544963 40 H 5.159979 7.246385 2.520737 5.647889 6.256575 41 H 4.110397 4.391740 4.985090 10.808734 4.448989 42 H 7.003633 6.004556 8.298707 14.987668 6.939940 43 H 6.625825 5.928435 7.431465 14.701730 6.849051 44 H 3.264252 3.971084 4.035036 10.905907 4.128828 45 H 2.521540 4.196622 2.733665 9.136818 3.756205 46 H 5.583369 6.871562 2.968395 9.613040 6.584720 47 H 6.623828 7.853601 3.464561 10.531403 7.699818 48 H 6.029625 6.830792 4.169444 11.308830 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339693 1.550137 0.000000 14 C 4.754987 2.547374 1.559964 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435067 2.956857 2.518792 1.506664 2.483360 17 C 7.216272 4.762550 4.810613 3.914175 4.677926 18 C 6.680949 4.355702 4.268599 3.669742 4.344293 19 C 10.414830 8.933284 8.936880 8.922524 9.254890 20 C 7.408285 5.334110 5.287141 4.936552 5.475463 21 C 8.397377 6.367027 6.524164 6.143344 6.765250 22 C 9.284312 7.446915 7.594028 7.342818 7.879590 23 C 9.285506 7.636702 7.628364 7.536948 7.918384 24 C 8.402878 6.804524 6.607812 6.599982 6.859432 25 C 7.418412 5.607391 5.350831 5.237072 5.548785 26 C 3.205120 2.506572 1.523982 2.531171 3.006485 27 C 3.592945 3.568789 2.536968 3.623755 3.675407 28 C 4.221244 4.698805 3.806976 4.768884 4.683793 29 C 4.521301 5.054432 4.348115 5.121328 5.137415 30 C 4.214089 4.367921 3.843129 4.414492 4.679862 31 C 3.558430 3.090518 2.553829 3.112258 3.643514 32 H 3.132476 4.460901 5.181551 6.618764 7.568359 33 H 1.081515 2.856848 3.537779 4.810476 5.840038 34 H 4.349054 2.645339 1.931025 2.509582 3.071819 35 H 4.876850 2.762382 2.165312 1.092980 2.159899 36 H 8.138759 5.719107 5.868568 4.950110 5.679105 37 H 8.632707 6.514226 6.807156 6.304169 7.042533 38 H 10.123185 8.306592 8.554117 8.274249 8.860673 39 H 8.657860 7.269045 6.957001 7.080242 7.202107 40 H 6.865122 5.126975 4.638944 4.612761 4.771628 41 H 3.906426 3.820737 2.739675 3.875071 3.819046 42 H 5.344941 6.099453 5.431051 6.173116 6.106494 43 H 4.867171 5.044432 4.688196 5.085137 5.397055 44 H 2.736022 1.091207 2.188964 2.810535 4.234357 45 H 3.312021 1.091441 2.178587 2.765479 4.189006 46 H 6.001444 4.198233 2.769886 2.164881 1.091995 47 H 6.785701 4.710392 3.502151 2.169638 1.092015 48 H 5.788086 4.239788 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715930 3.024269 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236318 5.758791 10.319569 6.777483 27 C 4.886737 7.252572 6.585413 10.596388 7.417761 28 C 6.136788 8.537787 7.935462 11.943668 8.799118 29 C 6.574813 8.974335 8.560614 12.967917 9.573780 30 C 5.854497 8.179352 7.946960 12.750289 9.092482 31 C 4.506595 6.813985 6.585666 11.490531 7.752107 32 H 6.802837 8.040624 7.145063 9.018868 7.253705 33 H 5.688106 7.593642 7.199289 11.311522 8.078149 34 H 2.489307 4.244961 3.229117 7.127215 3.829818 35 H 2.120823 4.259110 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818108 2.734898 2.724664 4.588569 2.160818 38 H 6.861870 5.068422 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027401 2.685773 4.597581 2.150696 41 H 4.924929 7.180513 6.337258 9.863881 6.984225 42 H 7.639951 10.041079 9.638725 13.992999 10.647193 43 H 6.488302 8.720040 8.631037 13.624670 9.850633 44 H 3.342957 5.069690 4.941453 9.816862 6.063092 45 H 2.571667 3.923329 3.505830 8.053082 4.429518 46 H 2.756884 4.791193 4.174093 8.553863 5.068587 47 H 2.695081 4.494749 4.395844 9.426907 5.581216 48 H 3.437678 5.711754 5.399164 10.229285 6.520980 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038229 9.086624 9.048503 7.955376 6.740421 27 C 8.739085 9.657144 9.422630 8.215974 7.123603 28 C 10.120994 11.043032 10.790854 9.565853 8.493958 29 C 10.854795 11.875908 11.752463 10.585764 9.433734 30 C 10.305447 11.423948 11.461798 10.391248 9.153576 31 C 8.942491 10.082142 10.175661 9.154069 7.887098 32 H 8.053701 8.509228 8.218736 7.431168 6.914250 33 H 9.089944 10.064580 10.129375 9.234877 8.168269 34 H 5.155045 6.041600 5.872897 4.756727 3.573815 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924855 4.245395 5.261185 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326792 9.130185 8.762001 7.500270 6.509154 42 H 11.934094 12.945609 12.796045 11.609973 10.478170 43 H 11.013426 12.183981 12.307534 11.286114 10.016423 44 H 7.009664 8.170444 8.489845 7.732983 6.498127 45 H 5.364811 6.456151 6.741690 6.029258 4.846767 46 H 6.425387 7.411052 7.280337 6.125258 4.893863 47 H 6.780582 7.934239 8.075918 7.110736 5.798481 48 H 7.825673 8.926513 8.915915 7.805340 6.523514 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382231 1.391323 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533414 5.463451 6.245025 7.015352 7.070332 33 H 3.044874 3.539212 3.907239 3.884200 3.429552 34 H 3.199745 3.616810 5.002702 5.884060 5.638978 35 H 2.742979 4.022198 4.969737 5.021725 4.065983 36 H 7.287371 8.326561 9.605331 10.008500 9.167042 37 H 8.326565 9.166215 10.530183 11.147895 10.474829 38 H 10.060550 10.676082 12.062203 12.863686 12.365114 39 H 8.191993 8.270363 9.572111 10.686448 10.632215 40 H 5.930951 6.198327 7.549150 8.540864 8.353785 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917606 4.969249 4.035041 45 H 3.457249 4.471188 5.688344 6.113788 5.417552 46 H 3.347464 3.694228 4.800334 5.516636 5.290004 47 H 4.007620 4.731011 5.656735 5.990204 5.435519 48 H 2.667860 3.178199 3.938755 4.281080 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376328 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966561 4.925381 0.000000 35 H 2.796665 7.125225 4.720293 3.515150 0.000000 36 H 7.805769 8.861785 8.518070 5.285648 5.201922 37 H 9.093306 8.518640 9.254983 5.684063 6.805457 38 H 11.009700 9.277745 10.904855 7.065636 8.938842 39 H 9.467699 7.466582 9.520823 5.037314 8.088517 40 H 7.143596 6.520183 7.581389 2.783084 5.628325 41 H 3.371841 5.124889 4.128227 3.185746 4.516329 42 H 3.388286 7.773749 4.646214 6.937073 6.028485 43 H 2.134549 7.863592 3.942388 6.556770 4.534120 44 H 2.799703 5.165081 2.694316 3.631154 2.580017 45 H 4.099136 4.604477 3.798628 2.526109 3.094583 46 H 4.288501 7.319816 6.177233 2.624037 3.062932 47 H 4.442079 8.545879 6.759354 3.893943 2.514805 48 H 3.111722 7.776598 5.647135 3.725479 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294405 4.960136 4.302289 0.000000 40 H 4.753686 4.298188 4.959725 2.479197 0.000000 41 H 8.257285 8.866601 10.172105 7.449936 5.536357 42 H 11.070711 12.230980 13.937729 11.671651 9.565974 43 H 9.655841 11.097103 13.091930 11.581335 9.260935 44 H 5.955715 7.009118 8.973038 8.261405 6.070451 45 H 4.829054 5.474612 7.277589 6.601030 4.538339 46 H 5.804390 6.861020 8.438267 6.353390 4.009237 47 H 5.388522 6.968884 8.867530 7.527498 5.133012 48 H 6.710711 8.105460 9.918222 8.070847 5.680681 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484835 5.966560 4.506731 0.000000 45 H 4.552399 7.169209 6.066715 1.778069 0.000000 46 H 3.522712 6.479645 6.126800 4.755432 4.377637 47 H 4.895988 6.910689 6.020170 4.915375 4.848560 48 H 3.518282 5.183630 4.622052 4.442282 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650743 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8926506888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000005 0.000017 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2007. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2007. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1108 590. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000101 -0.000002942 -0.000001274 2 9 -0.000000906 -0.000001350 -0.000000215 3 9 0.000001114 0.000002896 0.000000860 4 8 0.000000533 0.000000698 0.000000217 5 7 -0.000001677 0.000000785 0.000000704 6 7 -0.000001963 0.000001114 0.000001065 7 7 -0.000002900 0.000001957 0.000001744 8 7 0.000000420 -0.000000891 -0.000000284 9 7 0.000001219 0.000001260 0.000000096 10 6 -0.000002775 0.000002513 0.000001747 11 6 -0.000002567 0.000001386 0.000001283 12 6 -0.000001752 -0.000000535 0.000000372 13 6 -0.000000117 0.000000312 -0.000000012 14 6 0.000000484 -0.000001206 -0.000000700 15 6 0.000001947 -0.000000728 -0.000000772 16 6 0.000000782 -0.000001681 -0.000000617 17 6 0.000000168 -0.000002675 -0.000001137 18 6 0.000000613 -0.000001452 -0.000001002 19 6 0.000001195 0.000000776 0.000000092 20 6 0.000000703 -0.000000942 -0.000000629 21 6 0.000000188 -0.000001451 -0.000000730 22 6 0.000000549 -0.000000991 -0.000000484 23 6 0.000000911 0.000000228 -0.000000329 24 6 0.000001403 0.000000702 0.000000183 25 6 0.000000995 0.000000290 -0.000000254 26 6 -0.000000154 0.000000399 0.000000354 27 6 0.000000767 0.000001450 0.000000197 28 6 0.000000279 0.000001867 0.000000791 29 6 0.000000132 0.000001161 0.000000426 30 6 -0.000000296 0.000000072 0.000000047 31 6 -0.000000714 -0.000000190 0.000000098 32 1 -0.000002840 0.000002931 0.000001944 33 1 -0.000002576 0.000000743 0.000001004 34 1 0.000000467 0.000000589 0.000000155 35 1 0.000000055 -0.000001641 -0.000000825 36 1 0.000000018 -0.000003287 -0.000001370 37 1 -0.000000301 -0.000002289 -0.000000867 38 1 0.000000057 -0.000001322 -0.000000551 39 1 0.000001817 0.000001605 0.000000147 40 1 0.000001523 0.000000596 -0.000000174 41 1 0.000000880 0.000002034 0.000000584 42 1 0.000000094 0.000001491 0.000000649 43 1 -0.000000783 -0.000000475 0.000000046 44 1 -0.000001909 -0.000000830 0.000000037 45 1 -0.000001408 -0.000000534 0.000000224 46 1 0.000002255 -0.000000206 -0.000000718 47 1 0.000002233 -0.000001640 -0.000001302 48 1 0.000001938 -0.000000596 -0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000082 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 2.68D-11 DEPred=-5.38D-11 R=-4.99D-01 Trust test=-4.99D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-8.69708350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715222D-03 Quartic linear search produced a step of -0.72127. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 0.00000 -0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 -0.00000 0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 -0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21345 0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 0.00000 0.00000 1.94484 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 0.00000 -0.00000 1.91078 A31 1.90981 0.00000 -0.00000 0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 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-3.12765 D28 0.01258 0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D30 0.94811 0.00000 0.00000 0.00000 0.00000 0.94811 D31 3.07511 0.00000 0.00000 0.00000 0.00000 3.07511 D32 -1.09246 -0.00000 0.00000 0.00000 0.00000 -1.09245 D33 3.06872 -0.00000 0.00000 -0.00000 -0.00000 3.06872 D34 -1.08746 -0.00000 -0.00000 0.00000 -0.00000 -1.08746 D35 1.02816 -0.00000 -0.00000 -0.00000 -0.00000 1.02816 D36 -1.10932 0.00000 0.00000 -0.00000 0.00000 -1.10932 D37 1.01769 0.00000 0.00000 -0.00000 0.00000 1.01769 D38 3.13331 0.00000 0.00000 -0.00000 0.00000 3.13331 D39 -1.00989 0.00000 -0.00000 -0.00001 -0.00001 -1.00990 D40 1.11317 -0.00000 -0.00000 -0.00000 -0.00001 1.11316 D41 -3.10525 0.00000 -0.00000 -0.00001 -0.00001 -3.10525 D42 -3.12554 -0.00000 -0.00000 -0.00001 -0.00001 -3.12555 D43 -1.00247 -0.00000 -0.00000 -0.00001 -0.00001 -1.00248 D44 1.06230 0.00000 -0.00000 -0.00001 -0.00001 1.06229 D45 1.05325 0.00000 -0.00000 -0.00001 -0.00001 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-0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 -0.00000 0.00000 0.00000 0.00000 -3.11092 D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 -0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 -0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.053495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947513 6.664970 2 9 0 -2.011435 10.803161 2.889709 3 9 0 2.350530 9.529333 -0.057312 4 8 0 1.107016 8.410675 4.442313 5 7 0 1.134143 11.170765 5.057473 6 7 0 2.182765 10.901509 5.860792 7 7 0 2.701601 12.555777 4.412623 8 7 0 -0.483080 7.355956 6.490682 9 7 0 3.712713 4.224914 12.039292 10 6 0 3.095466 11.756181 5.439166 11 6 0 1.462071 12.153105 4.199057 12 6 0 -0.086754 10.392969 5.137944 13 6 0 -0.044990 9.172820 4.182739 14 6 0 -1.330259 8.307991 4.366149 15 6 0 -1.303623 7.079414 3.446987 16 6 0 -1.463272 7.860868 5.798778 17 6 0 -2.194703 7.255961 8.035854 18 6 0 -0.876007 7.013148 7.769684 19 6 0 2.938092 4.698218 11.320444 20 6 0 0.107470 6.424425 8.696816 21 6 0 -0.142996 6.371967 10.074296 22 6 0 0.779604 5.803756 10.938387 23 6 0 1.975770 5.285710 10.427635 24 6 0 2.242408 5.340209 9.055297 25 6 0 1.310173 5.907511 8.199261 26 6 0 0.061125 9.664449 2.744143 27 6 0 1.175343 9.353112 1.965875 28 6 0 1.265920 9.842402 0.671865 29 6 0 0.286747 10.640928 0.103437 30 6 0 -0.829749 10.957567 0.870871 31 6 0 -0.920158 10.467488 2.162849 32 1 0 4.075920 11.808983 5.890736 33 1 0 0.774339 12.537256 3.458025 34 1 0 0.973656 7.975163 5.303824 35 1 0 -2.195500 8.928301 4.118802 36 1 0 -2.751216 7.051462 8.938413 37 1 0 -1.057092 6.792506 10.479356 38 1 0 0.584395 5.766278 12.004020 39 1 0 3.171396 4.937458 8.667829 40 1 0 1.505811 5.947211 7.133997 41 1 0 1.965635 8.736287 2.373693 42 1 0 0.400128 11.002531 -0.911408 43 1 0 -1.629005 11.578384 0.483640 44 1 0 -0.935039 11.038173 4.903729 45 1 0 -0.171280 10.052957 6.171622 46 1 0 -0.415711 6.478950 3.655572 47 1 0 -2.191505 6.465256 3.611222 48 1 0 -1.283165 7.386051 2.398816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828344 0.000000 3 F 8.713522 5.416116 0.000000 4 O 4.660497 4.226026 4.800453 0.000000 5 N 5.455315 3.837837 5.507715 2.827942 0.000000 6 N 5.987679 5.140848 6.077414 3.061629 1.348120 7 N 7.641828 5.253916 5.409522 4.441335 2.188839 8 N 2.555507 5.214028 7.458494 2.799402 4.384320 9 N 9.343822 12.639385 13.278563 9.056730 10.180357 10 C 7.260460 5.786917 5.977043 4.017470 2.082112 11 C 6.584035 3.949935 5.078407 3.767097 1.345142 12 C 4.072493 2.987844 5.803180 2.416294 1.449838 13 C 4.022185 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978212 5.882762 2.440626 3.840141 15 C 3.723270 3.831168 5.624505 2.928158 5.027477 16 C 1.734116 4.173757 7.184890 2.957814 4.272179 17 C 1.716956 6.252921 9.556500 5.014803 5.939500 18 C 2.539531 6.282320 8.831964 4.117871 5.355611 19 C 8.188708 11.525859 12.374903 8.027693 9.185472 20 C 3.984514 7.575327 9.555445 4.800529 6.068494 21 C 4.696659 8.645509 10.901197 6.118667 7.058899 22 C 6.071681 9.877508 11.715508 7.007297 7.969670 23 C 6.755360 10.156791 11.317372 6.807659 8.011295 24 C 6.293535 9.271110 10.029959 5.656544 7.155852 25 C 4.977567 7.949327 9.075843 4.519044 6.132182 26 C 5.240844 2.369252 3.620467 2.355763 2.961732 27 C 6.417444 3.621003 2.346359 2.650585 3.586578 28 C 7.575763 4.072216 1.343909 4.036257 4.584264 29 C 7.801887 3.615422 2.349614 4.946991 5.053838 30 C 6.868990 2.344340 3.607707 4.795092 4.629251 31 C 5.549127 1.353472 4.062838 3.679113 3.618508 32 H 8.065830 6.861029 6.599473 4.739285 3.123412 33 H 6.731893 3.330256 4.887697 4.255369 2.134242 34 H 4.165479 4.768259 5.749174 0.974504 3.209099 35 H 2.834443 2.249366 6.202222 3.358453 4.122653 36 H 2.452820 7.156070 10.634412 6.078514 6.864864 37 H 4.417725 8.637063 11.407168 6.614206 7.305305 38 H 6.771091 10.732156 12.757568 8.027788 8.818459 39 H 7.120633 9.729073 9.893797 5.846357 7.485932 40 H 4.918536 7.346104 8.078370 3.670539 5.633436 41 H 6.582496 4.511687 2.585895 2.263280 3.717625 42 H 8.834346 4.505982 2.589182 5.989969 6.016197 43 H 7.291898 2.556637 4.508652 5.761188 5.359206 44 H 4.094755 2.295677 6.138688 3.359560 2.079118 45 H 3.531334 3.836656 6.740425 2.705853 2.048158 46 H 4.207391 4.672438 5.544586 2.582483 5.136195 47 H 3.481057 4.401184 6.593694 3.918623 5.940824 48 H 4.619237 3.528171 4.881595 3.307371 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480450 6.441945 0.000000 9 N 9.224507 11.339828 7.628576 0.000000 10 C 1.319566 1.359512 5.768332 10.033078 0.000000 11 C 2.201648 1.320678 5.661077 11.375012 2.088874 12 C 2.435536 3.602603 3.348196 10.005471 3.474997 13 C 3.281329 4.363600 2.969767 10.016363 4.256151 14 C 4.615369 5.856769 2.477444 10.048892 5.712129 15 C 5.708745 6.853089 3.164466 10.350821 6.722568 16 C 4.747940 6.427267 1.301709 8.885663 6.007069 17 C 6.097798 8.074010 2.308075 7.753214 7.414894 18 C 5.302764 7.402018 1.381215 6.860040 6.610618 19 C 8.298141 10.464949 6.488034 1.157928 9.188528 20 C 5.691587 7.916900 2.466481 5.385886 6.925896 21 C 6.609049 8.853574 3.731779 4.830894 7.807805 22 C 7.330616 9.584856 4.877066 3.508256 8.428287 23 C 7.241278 9.463671 5.082466 2.596092 8.246547 24 C 6.413772 8.592421 4.250737 3.508548 7.414095 25 C 5.582999 7.776512 2.869319 4.832098 6.709124 26 C 3.968019 4.256257 4.434169 11.372003 4.565711 27 C 4.310778 4.309652 5.216597 11.584922 4.639543 28 C 5.374688 4.839097 6.565063 12.913612 5.453159 29 C 6.067118 5.297854 7.223612 13.977379 6.132103 30 C 5.829039 5.250592 6.683865 13.809280 6.075723 31 C 4.846781 4.747586 5.348159 12.568904 5.340433 32 H 2.099629 2.152039 6.401083 9.770096 1.080738 33 H 3.229956 2.150799 6.133839 12.303138 3.150020 34 H 3.214912 4.976149 1.978415 8.181279 4.337798 35 H 5.108550 6.101353 3.321215 10.943628 6.142848 36 H 6.974151 8.972930 3.350902 7.706309 8.280265 37 H 6.979378 9.173239 4.068966 5.637106 8.202763 38 H 8.164842 10.402364 5.836392 3.487609 9.234811 39 H 6.665339 8.738779 4.893291 3.488196 7.544867 40 H 5.159882 7.246305 2.520735 5.647889 6.256484 41 H 4.110375 4.391740 4.985089 10.808727 4.448977 42 H 7.003620 6.004553 8.298705 14.987660 6.939929 43 H 6.625822 5.928436 7.431460 14.701720 6.849049 44 H 3.264253 3.971078 4.035023 10.905887 4.128825 45 H 2.521543 4.196621 2.733648 9.136796 3.756207 46 H 5.583377 6.871578 2.968422 9.613081 6.584735 47 H 6.623832 7.853609 3.464586 10.531443 7.699827 48 H 6.029626 6.830801 4.169462 11.308863 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754990 2.547372 1.559963 0.000000 15 C 5.827265 3.914046 2.551047 1.534591 0.000000 16 C 5.435075 2.956863 2.518794 1.506664 2.483360 17 C 7.216303 4.762578 4.810624 3.914175 4.677915 18 C 6.680954 4.355705 4.268600 3.669743 4.344301 19 C 10.414804 8.933263 8.936871 8.922528 9.254921 20 C 7.408277 5.334101 5.287136 4.936555 5.475481 21 C 8.397394 6.367039 6.524172 6.143348 6.765261 22 C 9.284319 7.446918 7.594032 7.342822 7.879607 23 C 9.285483 7.636683 7.628356 7.536952 7.918412 24 C 8.402829 6.804485 6.607791 6.599984 6.859468 25 C 7.418366 5.607352 5.350809 5.237074 5.548819 26 C 3.205127 2.506570 1.523982 2.531172 3.006482 27 C 3.592948 3.568783 2.536968 3.623760 3.675415 28 C 4.221245 4.698799 3.806976 4.768889 4.683798 29 C 4.521302 5.054428 4.348115 5.121330 5.137411 30 C 4.214092 4.367920 3.843129 4.414491 4.679851 31 C 3.558436 3.090519 2.553829 3.112256 3.643501 32 H 3.132476 4.460902 5.181554 6.618768 7.568370 33 H 1.081515 2.856847 3.537788 4.810479 5.840043 34 H 4.349053 2.645330 1.931024 2.509589 3.071842 35 H 4.876846 2.762374 2.165311 1.092980 2.159899 36 H 8.138799 5.719142 5.868581 4.950109 5.679090 37 H 8.632749 6.514259 6.807174 6.304175 7.042535 38 H 10.123207 8.306606 8.554127 8.274255 8.860686 39 H 8.657787 7.268990 6.956972 7.080244 7.202150 40 H 6.865050 5.126914 4.638907 4.612761 4.771671 41 H 3.906427 3.820729 2.739675 3.875079 3.819063 42 H 5.344941 6.099449 5.431050 6.173118 6.106491 43 H 4.867174 5.044432 4.688196 5.085135 5.397040 44 H 2.736014 1.091208 2.188962 2.810531 4.234351 45 H 3.312019 1.091441 2.178588 2.765479 4.189010 46 H 6.001456 4.198235 2.769887 2.164881 1.091995 47 H 6.785706 4.710391 3.502151 2.169639 1.092015 48 H 5.788091 4.239785 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024268 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861021 6.236327 5.758791 10.319560 6.777479 27 C 4.886740 7.252579 6.585414 10.596381 7.417758 28 C 6.136791 8.537794 7.935463 11.943661 8.799115 29 C 6.574816 8.974343 8.560615 12.967910 9.573777 30 C 5.854499 8.179362 7.946962 12.750280 9.092479 31 C 4.506597 6.813997 6.585667 11.490523 7.752103 32 H 6.802846 8.040663 7.145072 9.018834 7.253699 33 H 5.688113 7.593668 7.199292 11.311497 8.078140 34 H 2.489310 4.244966 3.229116 7.127207 3.829812 35 H 2.120823 4.259110 4.328720 9.803622 5.703620 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818111 2.734895 2.724664 4.588569 2.160818 38 H 6.861872 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776288 4.027404 2.685773 4.597581 2.150696 41 H 4.924933 7.180518 6.337259 9.863874 6.984223 42 H 7.639954 10.041087 9.638727 13.992992 10.647191 43 H 6.488304 8.720051 8.631039 13.624661 9.850630 44 H 3.342964 5.069722 4.941458 9.816843 6.063086 45 H 2.571675 3.923365 3.505835 8.053061 4.429510 46 H 2.756884 4.791183 4.174106 8.553903 5.068613 47 H 2.695080 4.494729 4.395854 9.426945 5.581238 48 H 3.437678 5.711744 5.399172 10.229316 6.520997 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038237 9.086628 9.048496 7.955357 6.740402 27 C 8.739093 9.657149 9.422624 8.215955 7.123584 28 C 10.121002 11.043036 10.790848 9.565835 8.493940 29 C 10.854803 11.875912 11.752457 10.585746 9.433717 30 C 10.305454 11.423951 11.461790 10.391230 9.153558 31 C 8.942497 10.082145 10.175653 9.154050 7.887080 32 H 8.053730 8.509244 8.218709 7.431100 6.914190 33 H 9.089957 10.064585 10.129354 9.234834 8.168228 34 H 5.155051 6.041603 5.872890 4.756706 3.573791 35 H 6.798200 8.069744 8.394602 7.545754 6.169689 36 H 2.924851 4.245392 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326801 9.130191 8.761996 7.500251 6.509135 42 H 11.934102 12.945613 12.796038 11.609956 10.478153 43 H 11.013432 12.183984 12.307526 11.286096 10.016406 44 H 7.009677 8.170448 8.489828 7.732947 6.498092 45 H 5.364825 6.456155 6.741670 6.029217 4.846726 46 H 6.425405 7.411077 7.280374 6.125304 4.893907 47 H 6.780591 7.934256 8.075952 7.110785 5.798528 48 H 7.825685 8.926531 8.915943 7.805374 6.523546 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533413 5.463440 6.245010 7.015341 7.070328 33 H 3.044885 3.539222 3.907247 3.884208 3.429561 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742983 4.022206 4.969747 5.021732 4.065987 36 H 7.287382 8.326569 9.605339 10.008511 9.167056 37 H 8.326583 9.166233 10.530201 11.147912 10.474846 38 H 10.060561 10.676093 12.062214 12.863697 12.365124 39 H 8.191965 8.270334 9.572083 10.686420 10.632188 40 H 5.930918 6.198295 7.549120 8.540835 8.353756 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746502 3.990505 4.917597 4.969243 4.035038 45 H 3.457249 4.471184 5.688340 6.113786 5.417551 46 H 3.347458 3.694231 4.800334 5.516627 5.289990 47 H 4.007618 4.731020 5.656742 5.990203 5.435509 48 H 2.667857 3.178212 3.938764 4.281076 3.911001 31 32 33 34 35 31 C 0.000000 32 H 6.376327 0.000000 33 H 2.971994 4.165201 0.000000 34 H 4.434404 4.966556 4.925383 0.000000 35 H 2.796666 7.125222 4.720288 3.515153 0.000000 36 H 7.805784 8.861835 8.518105 5.285653 5.201922 37 H 9.093323 8.518702 9.255019 5.684078 6.805457 38 H 11.009709 9.277784 10.904873 7.065644 8.938841 39 H 9.467672 7.466476 9.520759 5.037285 8.088513 40 H 7.143566 6.520086 7.581326 2.783039 5.628321 41 H 3.371842 5.124875 4.128235 3.185749 4.516339 42 H 3.388286 7.773736 4.646221 6.937074 6.028492 43 H 2.134549 7.863589 3.942394 6.556770 4.534122 44 H 2.799701 5.165079 2.694306 3.631147 2.580006 45 H 4.099136 4.604479 3.798624 2.526100 3.094574 46 H 4.288487 7.319833 6.177242 2.624067 3.062932 47 H 4.442068 8.545889 6.759356 3.893965 2.514805 48 H 3.111705 7.776608 5.647138 3.725502 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709134 2.464189 0.000000 39 H 6.294407 4.960135 4.302289 0.000000 40 H 4.753690 4.298188 4.959725 2.479197 0.000000 41 H 8.257292 8.866619 10.172117 7.449906 5.536323 42 H 11.070722 12.230997 13.937739 11.671624 9.565946 43 H 9.655857 11.097119 13.091940 11.581308 9.260909 44 H 5.955756 7.009151 8.973054 8.261355 6.070399 45 H 4.829097 5.474649 7.277605 6.600974 4.538276 46 H 5.804374 6.861028 8.438288 6.353444 4.009293 47 H 5.388495 6.968877 8.867539 7.527560 5.133075 48 H 6.710697 8.105463 9.918235 8.070889 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484827 5.966553 4.506729 0.000000 45 H 4.552394 7.169206 6.066715 1.778070 0.000000 46 H 3.522725 6.479636 6.126782 4.755430 4.377646 47 H 4.896006 6.910688 6.020154 4.915369 4.848563 48 H 3.518306 5.183627 4.622030 4.442272 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358966 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924492924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= 0.000021 -0.000004 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000028 -0.000015 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3087 1622. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000037 -0.000002692 -0.000001148 2 9 -0.000000969 -0.000001338 -0.000000277 3 9 0.000001066 0.000002848 0.000000877 4 8 0.000000540 0.000001026 0.000000162 5 7 -0.000002074 0.000000956 0.000001002 6 7 -0.000002069 0.000001344 0.000001155 7 7 -0.000002851 0.000002184 0.000001677 8 7 0.000000513 -0.000001080 -0.000000421 9 7 0.000001341 0.000001220 0.000000219 10 6 -0.000002682 0.000002289 0.000001663 11 6 -0.000002387 0.000001009 0.000001095 12 6 -0.000001480 -0.000000281 0.000000241 13 6 -0.000000097 -0.000000065 -0.000000012 14 6 0.000000508 -0.000001051 -0.000000595 15 6 0.000001991 -0.000000856 -0.000000845 16 6 0.000000519 -0.000001569 -0.000000723 17 6 0.000000219 -0.000002748 -0.000001266 18 6 0.000000496 -0.000001449 -0.000000772 19 6 0.000000925 0.000000878 -0.000000219 20 6 0.000000601 -0.000000926 -0.000000604 21 6 0.000000265 -0.000001369 -0.000000620 22 6 0.000000516 -0.000000950 -0.000000473 23 6 0.000000992 0.000000201 -0.000000143 24 6 0.000001421 0.000000693 0.000000071 25 6 0.000001165 0.000000091 -0.000000254 26 6 -0.000000072 0.000000441 0.000000259 27 6 0.000000529 0.000001464 0.000000395 28 6 0.000000471 0.000001893 0.000000655 29 6 0.000000091 0.000001146 0.000000489 30 6 -0.000000437 0.000000122 0.000000117 31 6 -0.000000491 -0.000000189 0.000000054 32 1 -0.000002821 0.000002930 0.000001988 33 1 -0.000002609 0.000000806 0.000001084 34 1 0.000000380 0.000000436 0.000000114 35 1 0.000000047 -0.000001841 -0.000000824 36 1 -0.000000009 -0.000003272 -0.000001372 37 1 -0.000000279 -0.000002266 -0.000000850 38 1 0.000000035 -0.000001265 -0.000000580 39 1 0.000001794 0.000001578 0.000000127 40 1 0.000001535 0.000000555 -0.000000180 41 1 0.000000858 0.000002003 0.000000571 42 1 0.000000108 0.000001498 0.000000585 43 1 -0.000000797 -0.000000469 0.000000028 44 1 -0.000001870 -0.000000899 0.000000192 45 1 -0.000001452 -0.000000596 0.000000158 46 1 0.000002272 -0.000000206 -0.000000708 47 1 0.000002281 -0.000001635 -0.000001303 48 1 0.000001927 -0.000000600 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000050 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -3.82D-11 DEPred=-1.05D-11 R= 3.63D+00 Trust test= 3.63D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.57401059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715219D-03 Quartic linear search produced a step of -0.18987. Iteration 1 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 0.00000 -0.00000 0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 -0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 -0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 -0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 0.00000 -0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 -0.00000 0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 -0.00000 0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 0.00000 1.93274 A19 1.91822 0.00000 -0.00000 0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 -0.00000 0.00000 -0.00000 1.90421 A21 1.91252 0.00000 -0.00000 0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 0.00000 1.91955 A25 1.90671 -0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 0.00000 -0.00000 0.00000 -0.00000 1.92538 A27 1.93812 0.00000 -0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 -0.00000 0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 0.00000 1.91078 A31 1.90981 0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 -0.00000 0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 -0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 -0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 -0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 0.00000 1.99395 A46 2.08482 0.00000 -0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 -0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 -0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 -0.00000 0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 -0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.153895D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947519 6.664972 2 9 0 -2.011436 10.803160 2.889708 3 9 0 2.350530 9.529332 -0.057312 4 8 0 1.107018 8.410681 4.442315 5 7 0 1.134139 11.170770 5.057473 6 7 0 2.182760 10.901517 5.860795 7 7 0 2.701598 12.555780 4.412621 8 7 0 -0.483078 7.355954 6.490682 9 7 0 3.712709 4.224906 12.039293 10 6 0 3.095461 11.756188 5.439168 11 6 0 1.462069 12.153106 4.199054 12 6 0 -0.086757 10.392972 5.137943 13 6 0 -0.044989 9.172823 4.182740 14 6 0 -1.330257 8.307991 4.366149 15 6 0 -1.303617 7.079413 3.446989 16 6 0 -1.463270 7.860869 5.798778 17 6 0 -2.194701 7.255964 8.035855 18 6 0 -0.876005 7.013148 7.769684 19 6 0 2.938089 4.698211 11.320443 20 6 0 0.107471 6.424422 8.696816 21 6 0 -0.142991 6.371973 10.074297 22 6 0 0.779607 5.803760 10.938388 23 6 0 1.975769 5.285704 10.427635 24 6 0 2.242402 5.340195 9.055296 25 6 0 1.310169 5.907498 8.199260 26 6 0 0.061125 9.664451 2.744143 27 6 0 1.175344 9.353114 1.965875 28 6 0 1.265920 9.842402 0.671864 29 6 0 0.286747 10.640927 0.103436 30 6 0 -0.829750 10.957565 0.870869 31 6 0 -0.920159 10.467488 2.162848 32 1 0 4.075914 11.808991 5.890739 33 1 0 0.774338 12.537254 3.458019 34 1 0 0.973657 7.975166 5.303825 35 1 0 -2.195499 8.928299 4.118801 36 1 0 -2.751214 7.051467 8.938414 37 1 0 -1.057083 6.792520 10.479357 38 1 0 0.584402 5.766289 12.004022 39 1 0 3.171387 4.937436 8.667827 40 1 0 1.505804 5.947192 7.133995 41 1 0 1.965636 8.736290 2.373694 42 1 0 0.400127 11.002528 -0.911410 43 1 0 -1.629007 11.578381 0.483637 44 1 0 -0.935043 11.038175 4.903727 45 1 0 -0.171283 10.052962 6.171622 46 1 0 -0.415701 6.478954 3.655572 47 1 0 -2.191495 6.465251 3.611226 48 1 0 -1.283163 7.386050 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828342 0.000000 3 F 8.713520 5.416116 0.000000 4 O 4.660496 4.226027 4.800453 0.000000 5 N 5.455310 3.837836 5.507718 2.827940 0.000000 6 N 5.987673 5.140847 6.077419 3.061629 1.348120 7 N 7.641823 5.253916 5.409522 4.441330 2.188839 8 N 2.555507 5.214032 7.458494 2.799403 4.384324 9 N 9.343822 12.639389 13.278566 9.056732 10.180366 10 C 7.260453 5.786916 5.977047 4.017467 2.082112 11 C 6.584030 3.949934 5.078405 3.767093 1.345142 12 C 4.072488 2.987843 5.803182 2.416294 1.449838 13 C 4.022183 2.863013 4.882996 1.405475 2.479374 14 C 2.842632 2.978213 5.882761 2.440626 3.840140 15 C 3.723273 3.831170 5.624502 2.928158 5.027476 16 C 1.734116 4.173758 7.184889 2.957814 4.272179 17 C 1.716956 6.252921 9.556499 5.014803 5.939498 18 C 2.539531 6.282322 8.831964 4.117871 5.355613 19 C 8.188708 11.525863 12.374905 8.027696 9.185481 20 C 3.984514 7.575330 9.555446 4.800531 6.068499 21 C 4.696659 8.645509 10.901195 6.118666 7.058897 22 C 6.071681 9.877509 11.715507 7.007296 7.969670 23 C 6.755360 10.156795 11.317373 6.807662 8.011303 24 C 6.293535 9.271117 10.029964 5.656551 7.155867 25 C 4.977567 7.949334 9.075848 4.519052 6.132197 26 C 5.240842 2.369253 3.620467 2.355763 2.961732 27 C 6.417442 3.621003 2.346359 2.650586 3.586580 28 C 7.575761 4.072216 1.343909 4.036258 4.584266 29 C 7.801886 3.615422 2.349614 4.946991 5.053840 30 C 6.868988 2.344340 3.607707 4.795093 4.629251 31 C 5.549125 1.353472 4.062838 3.679113 3.618508 32 H 8.065823 6.861029 6.599478 4.739282 3.123412 33 H 6.731889 3.330255 4.887692 4.255364 2.134242 34 H 4.165476 4.768259 5.749174 0.974504 3.209101 35 H 2.834442 2.249368 6.202220 3.358453 4.122653 36 H 2.452820 7.156069 10.634411 6.078513 6.864861 37 H 4.417725 8.637060 11.407163 6.614201 7.305296 38 H 6.771091 10.732156 12.757566 8.027786 8.818456 39 H 7.120633 9.729082 9.893804 5.846366 7.485952 40 H 4.918536 7.346113 8.078378 3.670552 5.633458 41 H 6.582494 4.511688 2.585895 2.263281 3.717627 42 H 8.834344 4.505982 2.589182 5.989970 6.016198 43 H 7.291896 2.556638 4.508652 5.761188 5.359207 44 H 4.094749 2.295676 6.138690 3.359560 2.079119 45 H 3.531328 3.836655 6.740426 2.705853 2.048157 46 H 4.207397 4.672438 5.544578 2.582481 5.136192 47 H 3.481061 4.401189 6.593691 3.918622 5.940823 48 H 4.619239 3.528172 4.881594 3.307373 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480454 6.441947 0.000000 9 N 9.224517 11.339838 7.628576 0.000000 10 C 1.319566 1.359512 5.768334 10.033088 0.000000 11 C 2.201648 1.320678 5.661080 11.375020 2.088874 12 C 2.435536 3.602604 3.348201 10.005479 3.474997 13 C 3.281329 4.363598 2.969769 10.016366 4.256150 14 C 4.615369 5.856767 2.477444 10.048892 5.712128 15 C 5.708744 6.853086 3.164463 10.350817 6.722565 16 C 4.747938 6.427266 1.301709 8.885663 6.007067 17 C 6.097795 8.074009 2.308075 7.753214 7.414891 18 C 5.302765 7.402019 1.381215 6.860040 6.610619 19 C 8.298150 10.464957 6.488033 1.157928 9.188537 20 C 5.691592 7.916904 2.466481 5.385886 6.925900 21 C 6.609046 8.853571 3.731779 4.830893 7.807802 22 C 7.330615 9.584856 4.877065 3.508256 8.428286 23 C 7.241287 9.463679 5.082466 2.596092 8.246556 24 C 6.413790 8.592436 4.250738 3.508548 7.414112 25 C 5.583016 7.776527 2.869320 4.832098 6.709140 26 C 3.968020 4.256255 4.434171 11.372006 4.565711 27 C 4.310782 4.309651 5.216598 11.584925 4.639545 28 C 5.374692 4.839096 6.565063 12.913616 5.453162 29 C 6.067121 5.297853 7.223614 13.977383 6.132106 30 C 5.829040 5.250592 6.683867 13.809283 6.075724 31 C 4.846782 4.747585 5.348161 12.568908 5.340433 32 H 2.099629 2.152039 6.401084 9.770106 1.080738 33 H 3.229956 2.150799 6.133841 12.303146 3.150019 34 H 3.214915 4.976148 1.978416 8.181282 4.337799 35 H 5.108550 6.101353 3.321216 10.943629 6.142848 36 H 6.974147 8.972927 3.350902 7.706308 8.280261 37 H 6.979367 9.173230 4.068964 5.637106 8.202752 38 H 8.164837 10.402359 5.836391 3.487609 9.234805 39 H 6.665364 8.738801 4.893292 3.488195 7.544891 40 H 5.159908 7.246326 2.520737 5.647888 6.256508 41 H 4.110380 4.391739 4.985089 10.808730 4.448979 42 H 7.003623 6.004554 8.298706 14.987663 6.939932 43 H 6.625823 5.928437 7.431462 14.701724 6.849050 44 H 3.264253 3.971079 4.035028 10.905894 4.128826 45 H 2.521543 4.196621 2.733654 9.136804 3.756206 46 H 5.583374 6.871571 2.968420 9.613078 6.584730 47 H 6.623830 7.853607 3.464579 10.531433 7.699824 48 H 6.029628 6.830801 4.169461 11.308861 6.893053 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547372 1.559963 0.000000 15 C 5.827262 3.914045 2.551046 1.534591 0.000000 16 C 5.435074 2.956863 2.518794 1.506664 2.483360 17 C 7.216302 4.762577 4.810624 3.914175 4.677915 18 C 6.680956 4.355707 4.268601 3.669743 4.344300 19 C 10.414812 8.933270 8.936874 8.922528 9.254917 20 C 7.408281 5.334106 5.287139 4.936555 5.475479 21 C 8.397393 6.367039 6.524171 6.143347 6.765259 22 C 9.284319 7.446920 7.594032 7.342821 7.879605 23 C 9.285490 7.636690 7.628360 7.536952 7.918408 24 C 8.402843 6.804498 6.607798 6.599985 6.859463 25 C 7.418379 5.607365 5.350816 5.237075 5.548814 26 C 3.205124 2.506570 1.523982 2.531172 3.006482 27 C 3.592945 3.568784 2.536968 3.623759 3.675413 28 C 4.221243 4.698800 3.806976 4.768888 4.683796 29 C 4.521300 5.054429 4.348115 5.121329 5.137410 30 C 4.214091 4.367920 3.843129 4.414491 4.679851 31 C 3.558434 3.090518 2.553829 3.112257 3.643502 32 H 3.132476 4.460902 5.181553 6.618766 7.568367 33 H 1.081515 2.856847 3.537784 4.810477 5.840039 34 H 4.349052 2.645332 1.931024 2.509587 3.071838 35 H 4.876846 2.762374 2.165311 1.092980 2.159899 36 H 8.138797 5.719140 5.868581 4.950109 5.679091 37 H 8.632742 6.514253 6.807170 6.304173 7.042535 38 H 10.123204 8.306605 8.554125 8.274253 8.860684 39 H 8.657806 7.269006 6.956981 7.080245 7.202144 40 H 6.865069 5.126933 4.638918 4.612763 4.771665 41 H 3.906425 3.820731 2.739676 3.875078 3.819060 42 H 5.344940 6.099450 5.431051 6.173118 6.106489 43 H 4.867173 5.044432 4.688196 5.085135 5.397041 44 H 2.736016 1.091208 2.188963 2.810532 4.234351 45 H 3.312020 1.091441 2.178588 2.765479 4.189009 46 H 6.001450 4.198234 2.769885 2.164881 1.091995 47 H 6.785704 4.710391 3.502151 2.169639 1.092015 48 H 5.788089 4.239786 2.812119 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400448 26 C 3.861021 6.236327 5.758792 10.319564 6.777481 27 C 4.886740 7.252578 6.585414 10.596384 7.417760 28 C 6.136790 8.537793 7.935463 11.943663 8.799116 29 C 6.574816 8.974343 8.560616 12.967913 9.573779 30 C 5.854499 8.179362 7.946963 12.750283 9.092481 31 C 4.506597 6.813997 6.585668 11.490526 7.752106 32 H 6.802844 8.040659 7.145072 9.018843 7.253703 33 H 5.688112 7.593668 7.199295 11.311504 8.078145 34 H 2.489308 4.244965 3.229116 7.127210 3.829814 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818109 2.734896 2.724664 4.588568 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597580 2.150696 41 H 4.924932 7.180517 6.337259 9.863877 6.984224 42 H 7.639954 10.041086 9.638727 13.992995 10.647192 43 H 6.488304 8.720051 8.631040 13.624665 9.850633 44 H 3.342965 5.069722 4.941461 9.816850 6.063091 45 H 2.571675 3.923363 3.505839 8.053069 4.429516 46 H 2.756886 4.791186 4.174106 8.553900 5.068612 47 H 2.695078 4.494728 4.395848 9.426935 5.581231 48 H 3.437678 5.711744 5.399171 10.229314 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086628 9.048499 7.955363 6.740408 27 C 8.739091 9.657148 9.422627 8.215961 7.123590 28 C 10.121000 11.043036 10.790850 9.565841 8.493946 29 C 10.854801 11.875912 11.752459 10.585752 9.433722 30 C 10.305453 11.423952 11.461794 10.391237 9.153564 31 C 8.942497 10.082146 10.175657 9.154057 7.887087 32 H 8.053725 8.509242 8.218717 7.431118 6.914206 33 H 9.089957 10.064586 10.129361 9.234846 8.168240 34 H 5.155049 6.041602 5.872892 4.756713 3.573798 35 H 6.798200 8.069744 8.394603 7.545756 6.169691 36 H 2.924853 4.245393 5.261184 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326799 9.130190 8.761998 7.500257 6.509141 42 H 11.934101 12.945613 12.796041 11.609962 10.478159 43 H 11.013432 12.183985 12.307530 11.286102 10.016412 44 H 7.009677 8.170450 8.489836 7.732959 6.498105 45 H 5.364825 6.456157 6.741678 6.029231 4.846740 46 H 6.425406 7.411077 7.280372 6.125300 4.893903 47 H 6.780587 7.934250 8.075943 7.110773 5.798516 48 H 7.825684 8.926530 8.915941 7.805372 6.523543 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533413 5.463443 6.245014 7.015344 7.070330 33 H 3.044880 3.539216 3.907242 3.884203 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742983 4.022206 4.969746 5.021732 4.065987 36 H 7.287382 8.326568 9.605338 10.008510 9.167056 37 H 8.326579 9.166229 10.530197 11.147909 10.474843 38 H 10.060559 10.676091 12.062212 12.863695 12.365123 39 H 8.191974 8.270342 9.572091 10.686429 10.632196 40 H 5.930929 6.198304 7.549129 8.540844 8.353765 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746502 3.990506 4.917598 4.969243 4.035038 45 H 3.457249 4.471186 5.688341 6.113786 5.417552 46 H 3.347455 3.694224 4.800327 5.516622 5.289987 47 H 4.007619 4.731019 5.656741 5.990204 5.435512 48 H 2.667859 3.178213 3.938763 4.281076 3.911001 31 32 33 34 35 31 C 0.000000 32 H 6.376328 0.000000 33 H 2.971990 4.165201 0.000000 34 H 4.434404 4.966557 4.925381 0.000000 35 H 2.796667 7.125221 4.720288 3.515151 0.000000 36 H 7.805784 8.861830 8.518105 5.285652 5.201922 37 H 9.093320 8.518689 9.255013 5.684074 6.805455 38 H 11.009708 9.277777 10.904871 7.065642 8.938840 39 H 9.467680 7.466502 9.520776 5.037294 8.088516 40 H 7.143576 6.520111 7.581343 2.783053 5.628324 41 H 3.371842 5.124878 4.128230 3.185749 4.516338 42 H 3.388286 7.773740 4.646217 6.937074 6.028492 43 H 2.134549 7.863591 3.942392 6.556770 4.534123 44 H 2.799701 5.165080 2.694308 3.631148 2.580007 45 H 4.099136 4.604479 3.798625 2.526102 3.094574 46 H 4.288485 7.319828 6.177234 2.624062 3.062932 47 H 4.442071 8.545886 6.759354 3.893960 2.514807 48 H 3.111706 7.776609 5.647135 3.725502 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866614 10.172115 7.449915 5.536333 42 H 11.070721 12.230994 13.937738 11.671632 9.565954 43 H 9.655856 11.097116 13.091939 11.581317 9.260918 44 H 5.955755 7.009146 8.973053 8.261370 6.070415 45 H 4.829094 5.474642 7.277603 6.600991 4.538296 46 H 5.804379 6.861031 8.438289 6.353439 4.009287 47 H 5.388494 6.968875 8.867535 7.527546 5.133060 48 H 6.710697 8.105462 9.918235 8.070887 5.680718 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484828 5.966554 4.506729 0.000000 45 H 4.552396 7.169207 6.066715 1.778070 0.000000 46 H 3.522718 6.479631 6.126781 4.755429 4.377645 47 H 4.896003 6.910689 6.020159 4.915370 4.848562 48 H 3.518305 5.183626 4.622031 4.442272 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358967 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923178104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2369 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 2 cycles NFock= 2 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 0.000000104 -0.000002903 -0.000001234 2 9 -0.000000955 -0.000001330 -0.000000254 3 9 0.000001075 0.000002879 0.000000873 4 8 0.000000477 0.000000882 0.000000251 5 7 -0.000002070 0.000000901 0.000000926 6 7 -0.000001950 0.000001272 0.000001156 7 7 -0.000002917 0.000002108 0.000001756 8 7 0.000000530 -0.000000834 -0.000000555 9 7 0.000001353 0.000001225 0.000000197 10 6 -0.000002627 0.000002302 0.000001621 11 6 -0.000002477 0.000001235 0.000001162 12 6 -0.000001492 -0.000000400 0.000000227 13 6 -0.000000187 0.000000104 -0.000000015 14 6 0.000000572 -0.000001039 -0.000000557 15 6 0.000001955 -0.000000855 -0.000000826 16 6 0.000000470 -0.000001574 -0.000000817 17 6 0.000000136 -0.000002684 -0.000001141 18 6 0.000000462 -0.000001519 -0.000000699 19 6 0.000000845 0.000000937 -0.000000250 20 6 0.000000603 -0.000000909 -0.000000616 21 6 0.000000177 -0.000001491 -0.000000570 22 6 0.000000587 -0.000001027 -0.000000534 23 6 0.000001068 0.000000155 -0.000000102 24 6 0.000001379 0.000000755 0.000000190 25 6 0.000001268 0.000000189 -0.000000263 26 6 -0.000000088 0.000000401 0.000000179 27 6 0.000000497 0.000001435 0.000000434 28 6 0.000000462 0.000001853 0.000000670 29 6 0.000000094 0.000001177 0.000000442 30 6 -0.000000406 0.000000108 0.000000170 31 6 -0.000000478 -0.000000256 0.000000055 32 1 -0.000002812 0.000002917 0.000001983 33 1 -0.000002607 0.000000846 0.000001093 34 1 0.000000490 0.000000485 0.000000059 35 1 0.000000061 -0.000001834 -0.000000818 36 1 0.000000020 -0.000003310 -0.000001369 37 1 -0.000000318 -0.000002306 -0.000000870 38 1 0.000000003 -0.000001306 -0.000000586 39 1 0.000001814 0.000001638 0.000000117 40 1 0.000001534 0.000000608 -0.000000216 41 1 0.000000854 0.000002012 0.000000586 42 1 0.000000119 0.000001510 0.000000595 43 1 -0.000000806 -0.000000451 0.000000043 44 1 -0.000001842 -0.000000874 0.000000178 45 1 -0.000001436 -0.000000584 0.000000159 46 1 0.000002243 -0.000000209 -0.000000713 47 1 0.000002265 -0.000001629 -0.000001323 48 1 0.000001951 -0.000000611 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000089 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= 3.05D-11 DEPred=-1.15D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.75476181D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715219D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.300001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963063 7.947499 6.664962 2 9 0 -2.011428 10.803176 2.889727 3 9 0 2.350508 9.529329 -0.057329 4 8 0 1.107017 8.410666 4.442303 5 7 0 1.134158 11.170755 5.057468 6 7 0 2.182789 10.901488 5.860771 7 7 0 2.701614 12.555767 4.412611 8 7 0 -0.483078 7.355959 6.490685 9 7 0 3.712708 4.224938 12.039313 10 6 0 3.095487 11.756162 5.439143 11 6 0 1.462080 12.153101 4.199055 12 6 0 -0.086741 10.392962 5.137946 13 6 0 -0.044987 9.172817 4.182737 14 6 0 -1.330258 8.307992 4.366149 15 6 0 -1.303625 7.079415 3.446987 16 6 0 -1.463270 7.860867 5.798777 17 6 0 -2.194710 7.255945 8.035846 18 6 0 -0.876010 7.013143 7.769683 19 6 0 2.938087 4.698237 11.320460 20 6 0 0.107467 6.424424 8.696819 21 6 0 -0.143019 6.371936 10.074294 22 6 0 0.779580 5.803731 10.938390 23 6 0 1.975767 5.285722 10.427648 24 6 0 2.242424 5.340252 9.055315 25 6 0 1.310189 5.907547 8.199274 26 6 0 0.061122 9.664451 2.744142 27 6 0 1.175334 9.353109 1.965865 28 6 0 1.265904 9.842404 0.671856 29 6 0 0.286734 10.640939 0.103438 30 6 0 -0.829754 10.957582 0.870881 31 6 0 -0.920159 10.467499 2.162858 32 1 0 4.075947 11.808956 5.890702 33 1 0 0.774341 12.537260 3.458034 34 1 0 0.973659 7.975155 5.303815 35 1 0 -2.195498 8.928303 4.118803 36 1 0 -2.751226 7.051440 8.938402 37 1 0 -1.057132 6.792445 10.479348 38 1 0 0.584355 5.766229 12.004019 39 1 0 3.171428 4.937531 8.667854 40 1 0 1.505844 5.947270 7.134014 41 1 0 1.965624 8.736277 2.373675 42 1 0 0.400110 11.002544 -0.911406 43 1 0 -1.629009 11.578406 0.483657 44 1 0 -0.935026 11.038171 4.903741 45 1 0 -0.171258 10.052948 6.171624 46 1 0 -0.415714 6.478949 3.655570 47 1 0 -2.191509 6.465260 3.611221 48 1 0 -1.283167 7.386053 2.398815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828344 0.000000 3 F 8.713519 5.416116 0.000000 4 O 4.660503 4.226026 4.800454 0.000000 5 N 5.455331 3.837829 5.507716 2.827942 0.000000 6 N 5.987701 5.140840 6.077406 3.061623 1.348120 7 N 7.641844 5.253905 5.409526 4.441339 2.188839 8 N 2.555507 5.214025 7.458501 2.799407 4.384317 9 N 9.343823 12.639378 13.278588 9.056738 10.180347 10 C 7.260480 5.786907 5.977038 4.017468 2.082111 11 C 6.584047 3.949924 5.078414 3.767102 1.345142 12 C 4.072505 2.987840 5.803182 2.416294 1.449839 13 C 4.022190 2.863012 4.882997 1.405476 2.479373 14 C 2.842631 2.978214 5.882759 2.440625 3.840141 15 C 3.723261 3.831178 5.624499 2.928152 5.027475 16 C 1.734116 4.173756 7.184890 2.957816 4.272182 17 C 1.716956 6.252919 9.556504 5.014812 5.939515 18 C 2.539532 6.282317 8.831972 4.117879 5.355617 19 C 8.188708 11.525852 12.374926 8.027702 9.185463 20 C 3.984514 7.575322 9.555458 4.800538 6.068495 21 C 4.696658 8.645511 10.901220 6.118688 7.058923 22 C 6.071680 9.877508 11.715533 7.007316 7.969688 23 C 6.755361 10.156785 11.317392 6.807669 8.011289 24 C 6.293537 9.271099 10.029971 5.656542 7.155822 25 C 4.977570 7.949316 9.075850 4.519039 6.132153 26 C 5.240845 2.369252 3.620467 2.355764 2.961728 27 C 6.417443 3.621003 2.346359 2.650587 3.586578 28 C 7.575760 4.072216 1.343909 4.036259 4.584262 29 C 7.801884 3.615422 2.349614 4.946992 5.053835 30 C 6.868987 2.344341 3.607707 4.795093 4.629244 31 C 5.549126 1.353472 4.062838 3.679113 3.618502 32 H 8.065853 6.861019 6.599463 4.739281 3.123412 33 H 6.731900 3.330245 4.887712 4.255377 2.134242 34 H 4.165485 4.768257 5.749177 0.974504 3.209097 35 H 2.834442 2.249368 6.202215 3.358453 4.122656 36 H 2.452819 7.156067 10.634415 6.078523 6.864883 37 H 4.417722 8.637071 11.407195 6.614234 7.305350 38 H 6.771089 10.732160 12.757599 8.027812 8.818490 39 H 7.120637 9.729057 9.893803 5.846345 7.485883 40 H 4.918542 7.346087 8.078367 3.670516 5.633382 41 H 6.582497 4.511688 2.585894 2.263282 3.717629 42 H 8.834341 4.505982 2.589182 5.989971 6.016193 43 H 7.291894 2.556638 4.508652 5.761189 5.359199 44 H 4.094763 2.295673 6.138693 3.359560 2.079118 45 H 3.531355 3.836655 6.740426 2.705851 2.048158 46 H 4.207382 4.672447 5.544585 2.582477 5.136192 47 H 3.481044 4.401193 6.593686 3.918619 5.940823 48 H 4.619230 3.528185 4.881584 3.307363 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480449 6.441946 0.000000 9 N 9.224497 11.339824 7.628577 0.000000 10 C 1.319566 1.359512 5.768332 10.033072 0.000000 11 C 2.201648 1.320678 5.661076 11.375005 2.088874 12 C 2.435537 3.602604 3.348190 10.005458 3.474997 13 C 3.281324 4.363600 2.969768 10.016365 4.256149 14 C 4.615368 5.856769 2.477445 10.048895 5.712129 15 C 5.708738 6.853087 3.164470 10.350831 6.722562 16 C 4.747944 6.427271 1.301708 8.885664 6.007073 17 C 6.097822 8.074028 2.308075 7.753214 7.414918 18 C 5.302776 7.402028 1.381215 6.860040 6.610631 19 C 8.298133 10.464945 6.488035 1.157928 9.188524 20 C 5.691593 7.916906 2.466481 5.385886 6.925904 21 C 6.609085 8.853607 3.731782 4.830893 7.807845 22 C 7.330643 9.584884 4.877069 3.508255 8.428320 23 C 7.241274 9.463671 5.082467 2.596092 8.246547 24 C 6.413736 8.592392 4.250737 3.508548 7.414061 25 C 5.582963 7.776485 2.869318 4.832098 6.709092 26 C 3.968011 4.256254 4.434171 11.372009 4.565704 27 C 4.310770 4.309654 5.216602 11.584937 4.639538 28 C 5.374679 4.839096 6.565068 12.913630 5.453152 29 C 6.067108 5.297848 7.223616 13.977391 6.132093 30 C 5.829028 5.250582 6.683867 13.809284 6.075712 31 C 4.846772 4.747578 5.348159 12.568906 5.340422 32 H 2.099629 2.152039 6.401084 9.770092 1.080738 33 H 3.229956 2.150800 6.133836 12.303131 3.150019 34 H 3.214906 4.976151 1.978421 8.181286 4.337797 35 H 5.108553 6.101354 3.321216 10.943629 6.142850 36 H 6.974180 8.972952 3.350902 7.706310 8.280294 37 H 6.979439 9.173295 4.068970 5.637105 8.202829 38 H 8.164886 10.402407 5.836395 3.487608 9.234862 39 H 6.665276 8.738727 4.893289 3.488196 7.544805 40 H 5.159814 7.246250 2.520732 5.647888 6.256419 41 H 4.110370 4.391748 4.985097 10.808748 4.448977 42 H 7.003610 6.004547 8.298708 14.987674 6.939919 43 H 6.625812 5.928424 7.431461 14.701722 6.849037 44 H 3.264255 3.971078 4.035013 10.905868 4.128826 45 H 2.521545 4.196620 2.733639 9.136775 3.756207 46 H 5.583367 6.871577 2.968427 9.613094 6.584728 47 H 6.623827 7.853608 3.464591 10.531456 7.699823 48 H 6.029616 6.830797 4.169465 11.308873 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339702 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827266 3.914045 2.551045 1.534591 0.000000 16 C 5.435077 2.956863 2.518795 1.506664 2.483359 17 C 7.216316 4.762587 4.810630 3.914174 4.677909 18 C 6.680960 4.355705 4.268604 3.669744 4.344301 19 C 10.414797 8.933250 8.936873 8.922531 9.254930 20 C 7.408279 5.334097 5.287140 4.936556 5.475485 21 C 8.397419 6.367052 6.524185 6.143352 6.765260 22 C 9.284338 7.446926 7.594044 7.342826 7.879609 23 C 9.285479 7.636673 7.628359 7.536955 7.918420 24 C 8.402803 6.804459 6.607784 6.599986 6.859482 25 C 7.418340 5.607325 5.350800 5.237075 5.548832 26 C 3.205126 2.506570 1.523981 2.531171 3.006483 27 C 3.592954 3.568785 2.536969 3.623758 3.675411 28 C 4.221249 4.698800 3.806976 4.768886 4.683795 29 C 4.521300 5.054429 4.348115 5.121328 5.137413 30 C 4.214086 4.367919 3.843129 4.414491 4.679856 31 C 3.558429 3.090517 2.553828 3.112257 3.643507 32 H 3.132475 4.460902 5.181551 6.618766 7.568362 33 H 1.081515 2.856847 3.537791 4.810480 5.840046 34 H 4.349055 2.645326 1.931023 2.509588 3.071838 35 H 4.876847 2.762379 2.165311 1.092980 2.159899 36 H 8.138814 5.719153 5.868587 4.950108 5.679082 37 H 8.632795 6.514289 6.807196 6.304180 7.042529 38 H 10.123240 8.306623 8.554143 8.274259 8.860684 39 H 8.657741 7.268951 6.956957 7.080244 7.202168 40 H 6.865001 5.126869 4.638886 4.612761 4.771691 41 H 3.906438 3.820733 2.739677 3.875076 3.819054 42 H 5.344940 6.099449 5.431050 6.173117 6.106492 43 H 4.867165 5.044431 4.688196 5.085136 5.397047 44 H 2.736014 1.091208 2.188963 2.810532 4.234353 45 H 3.312018 1.091441 2.178588 2.765483 4.189010 46 H 6.001458 4.198233 2.769887 2.164881 1.091995 47 H 6.785706 4.710391 3.502150 2.169638 1.092015 48 H 5.788090 4.239785 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715933 3.024265 2.501930 3.721211 1.401048 22 C 5.973090 4.402282 3.774170 2.455045 2.421081 23 C 6.315441 5.195707 4.263964 1.438164 2.789795 24 C 5.539919 4.939367 3.765108 2.454998 2.421155 25 C 4.155710 3.758883 2.487239 3.722135 1.400448 26 C 3.861021 6.236330 5.758795 10.319566 6.777484 27 C 4.886741 7.252583 6.585421 10.596395 7.417768 28 C 6.136791 8.537796 7.935469 11.943677 8.799124 29 C 6.574816 8.974344 8.560619 12.967921 9.573784 30 C 5.854498 8.179361 7.946963 12.750284 9.092481 31 C 4.506596 6.813997 6.585668 11.490524 7.752104 32 H 6.802852 8.040690 7.145088 9.018832 7.253710 33 H 5.688113 7.593676 7.199295 11.311490 8.078140 34 H 2.489312 4.244976 3.229125 7.127215 3.829821 35 H 2.120823 4.259110 4.328720 9.803624 5.703621 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818114 2.734889 2.724664 4.588567 2.160819 38 H 6.861873 5.068417 4.649415 2.673558 3.405615 39 H 6.185299 5.879618 4.636446 2.673580 3.405811 40 H 3.776288 4.027410 2.685775 4.597580 2.150696 41 H 4.924934 7.180525 6.337269 9.863894 6.984236 42 H 7.639953 10.041087 9.638730 13.993005 10.647198 43 H 6.488303 8.720049 8.631038 13.624662 9.850630 44 H 3.342961 5.069726 4.941453 9.816825 6.063076 45 H 2.571679 3.923380 3.505836 8.053041 4.429501 46 H 2.756883 4.791176 4.174106 8.553915 5.068617 47 H 2.695079 4.494720 4.395853 9.426956 5.581243 48 H 3.437677 5.711738 5.399172 10.229325 6.521000 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038250 9.086641 9.048502 7.955355 6.740398 27 C 8.739112 9.657169 9.422638 8.215960 7.123586 28 C 10.121020 11.043057 10.790862 9.565842 8.493943 29 C 10.854817 11.875928 11.752467 10.585749 9.433717 30 C 10.305463 11.423961 11.461795 10.391228 9.153555 31 C 8.942506 10.082153 10.175655 9.154045 7.887074 32 H 8.053776 8.509284 8.218711 7.431064 6.914156 33 H 9.089976 10.064599 10.129350 9.234810 8.168205 34 H 5.155071 6.041621 5.872898 4.756703 3.573785 35 H 6.798203 8.069747 8.394604 7.545754 6.169689 36 H 2.924846 4.245389 5.261186 5.279998 4.283679 37 H 1.084665 2.135833 3.386939 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409619 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150513 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326825 9.130217 8.762014 7.500260 6.509140 42 H 11.934117 12.945629 12.796050 11.609961 10.478155 43 H 11.013439 12.183990 12.307528 11.286092 10.016401 44 H 7.009682 8.170448 8.489813 7.732918 6.498064 45 H 5.364838 6.456159 6.741653 6.029182 4.846690 46 H 6.425405 7.411080 7.280385 6.125322 4.893923 47 H 6.780586 7.934255 8.075963 7.110806 5.798549 48 H 7.825685 8.926533 8.915951 7.805387 6.523557 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533404 5.463432 6.244999 7.015328 7.070314 33 H 3.044890 3.539234 3.907259 3.884213 3.429558 34 H 3.199746 3.616814 5.002706 5.884062 5.638978 35 H 2.742980 4.022202 4.969741 5.021728 4.065984 36 H 7.287385 8.326573 9.605342 10.008510 9.167055 37 H 8.326604 9.166259 10.530225 11.147932 10.474861 38 H 10.060578 10.676118 12.062239 12.863716 12.365137 39 H 8.191956 8.270332 9.572083 10.686419 10.632181 40 H 5.930905 6.198285 7.549114 8.540828 8.353747 41 H 2.150786 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746504 3.990509 4.917601 4.969245 4.035038 45 H 3.457248 4.471185 5.688340 6.113786 5.417551 46 H 3.347462 3.694230 4.800335 5.516633 5.289998 47 H 4.007617 4.731014 5.656737 5.990202 5.435513 48 H 2.667857 3.178203 3.938757 4.281077 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376316 0.000000 33 H 2.971990 4.165201 0.000000 34 H 4.434404 4.966554 4.925386 0.000000 35 H 2.796665 7.125224 4.720289 3.515153 0.000000 36 H 7.805783 8.861869 8.518114 5.285664 5.201921 37 H 9.093338 8.518777 9.255055 5.684106 6.805462 38 H 11.009721 9.277845 10.904898 7.065666 8.938844 39 H 9.467661 7.466406 9.520721 5.037272 8.088512 40 H 7.143553 6.520017 7.581285 2.783014 5.628320 41 H 3.371842 5.124871 4.128251 3.185752 4.516334 42 H 3.388286 7.773722 4.646226 6.937076 6.028487 43 H 2.134549 7.863575 3.942387 6.556770 4.534120 44 H 2.799701 5.165080 2.694303 3.631143 2.580011 45 H 4.099136 4.604480 3.798622 2.526094 3.094584 46 H 4.288495 7.319823 6.177247 2.624063 3.062932 47 H 4.442072 8.545884 6.759358 3.893963 2.514804 48 H 3.111713 7.776595 5.647142 3.725497 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304681 0.000000 38 H 4.709128 2.464187 0.000000 39 H 6.294414 4.960134 4.302288 0.000000 40 H 4.753699 4.298188 4.959724 2.479195 0.000000 41 H 8.257299 8.866649 10.172148 7.449907 5.536314 42 H 11.070721 12.231017 13.937760 11.671624 9.565941 43 H 9.655853 11.097131 13.091949 11.581300 9.260899 44 H 5.955761 7.009172 8.973062 8.261315 6.070357 45 H 4.829114 5.474682 7.277619 6.600925 4.538222 46 H 5.804366 6.861023 8.438288 6.353467 4.009319 47 H 5.388483 6.968862 8.867532 7.527588 5.133108 48 H 6.710689 8.105459 9.918236 8.070906 5.680738 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966556 4.506729 0.000000 45 H 4.552395 7.169206 6.066715 1.778070 0.000000 46 H 3.522720 6.479642 6.126793 4.755430 4.377643 47 H 4.895997 6.910687 6.020160 4.915371 4.848566 48 H 3.518291 5.183627 4.622041 4.442275 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722495 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923303156 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000012 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3071 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2938 902. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000055 -0.000002959 -0.000001182 2 9 -0.000001087 -0.000001265 -0.000000264 3 9 0.000000885 0.000002899 0.000000993 4 8 0.000000331 0.000001069 0.000000247 5 7 -0.000002240 0.000000642 0.000001015 6 7 -0.000002240 0.000001759 0.000001238 7 7 -0.000002951 0.000002312 0.000001600 8 7 0.000000820 -0.000000979 -0.000000648 9 7 0.000001285 0.000001263 0.000000160 10 6 -0.000002463 0.000001950 0.000001616 11 6 -0.000002530 0.000001052 0.000001182 12 6 -0.000000976 0.000000013 0.000000155 13 6 -0.000000073 -0.000000277 0.000000103 14 6 0.000000600 -0.000000993 -0.000000574 15 6 0.000001770 -0.000001047 -0.000001005 16 6 0.000000183 -0.000001432 -0.000000716 17 6 0.000000225 -0.000002608 -0.000001108 18 6 0.000000379 -0.000001490 -0.000000749 19 6 0.000001361 0.000000631 0.000000156 20 6 0.000000562 -0.000000930 -0.000000482 21 6 0.000000211 -0.000001383 -0.000000710 22 6 0.000000072 -0.000000751 -0.000000411 23 6 0.000000939 0.000000206 -0.000000105 24 6 0.000001362 0.000000781 -0.000000508 25 6 0.000001220 0.000000105 -0.000000291 26 6 0.000000130 0.000000367 0.000000060 27 6 0.000000300 0.000001503 0.000000664 28 6 0.000000790 0.000001823 0.000000369 29 6 0.000000024 0.000001169 0.000000553 30 6 -0.000000534 0.000000108 0.000000222 31 6 -0.000000330 -0.000000330 -0.000000098 32 1 -0.000002762 0.000002944 0.000002054 33 1 -0.000002590 0.000000878 0.000001117 34 1 0.000000506 0.000000506 0.000000030 35 1 0.000000156 -0.000001819 -0.000000719 36 1 0.000000034 -0.000003313 -0.000001382 37 1 -0.000000245 -0.000002267 -0.000000864 38 1 0.000000063 -0.000001281 -0.000000508 39 1 0.000001886 0.000001541 0.000000152 40 1 0.000001525 0.000000563 -0.000000174 41 1 0.000000864 0.000002011 0.000000624 42 1 0.000000154 0.000001512 0.000000549 43 1 -0.000000825 -0.000000445 0.000000046 44 1 -0.000001814 -0.000000952 0.000000225 45 1 -0.000001569 -0.000000662 0.000000168 46 1 0.000002267 -0.000000185 -0.000000709 47 1 0.000002320 -0.000001622 -0.000001310 48 1 0.000001953 -0.000000617 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000072 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= -9.37D-11 DEPred=-3.30D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-5.81329252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 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0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.165299D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963057 7.947517 6.664967 2 9 0 -2.011431 10.803173 2.889721 3 9 0 2.350512 9.529325 -0.057326 4 8 0 1.107019 8.410677 4.442308 5 7 0 1.134146 11.170764 5.057475 6 7 0 2.182771 10.901503 5.860789 7 7 0 2.701608 12.555770 4.412619 8 7 0 -0.483078 7.355953 6.490681 9 7 0 3.712709 4.224927 12.039304 10 6 0 3.095473 11.756172 5.439161 11 6 0 1.462076 12.153102 4.199057 12 6 0 -0.086750 10.392967 5.137946 13 6 0 -0.044988 9.172821 4.182738 14 6 0 -1.330255 8.307990 4.366147 15 6 0 -1.303613 7.079411 3.446987 16 6 0 -1.463269 7.860868 5.798776 17 6 0 -2.194704 7.255961 8.035850 18 6 0 -0.876008 7.013145 7.769682 19 6 0 2.938088 4.698226 11.320452 20 6 0 0.107468 6.424422 8.696816 21 6 0 -0.143005 6.371955 10.074294 22 6 0 0.779593 5.803747 10.938388 23 6 0 1.975767 5.285714 10.427641 24 6 0 2.242412 5.340222 9.055304 25 6 0 1.310178 5.907520 8.199265 26 6 0 0.061123 9.664453 2.744142 27 6 0 1.175336 9.353111 1.965868 28 6 0 1.265908 9.842401 0.671858 29 6 0 0.286736 10.640933 0.103436 30 6 0 -0.829754 10.957577 0.870877 31 6 0 -0.920159 10.467497 2.162855 32 1 0 4.075929 11.808970 5.890727 33 1 0 0.774342 12.537256 3.458029 34 1 0 0.973659 7.975159 5.303817 35 1 0 -2.195497 8.928296 4.118797 36 1 0 -2.751218 7.051464 8.938409 37 1 0 -1.057108 6.792484 10.479351 38 1 0 0.584378 5.766262 12.004020 39 1 0 3.171406 4.937481 8.667840 40 1 0 1.505822 5.947227 7.134003 41 1 0 1.965626 8.736280 2.373681 42 1 0 0.400113 11.002536 -0.911409 43 1 0 -1.629009 11.578398 0.483650 44 1 0 -0.935036 11.038173 4.903736 45 1 0 -0.171273 10.052952 6.171623 46 1 0 -0.415700 6.478950 3.655574 47 1 0 -2.191494 6.465251 3.611221 48 1 0 -1.283154 7.386047 2.398816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828338 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660499 4.226026 4.800453 0.000000 5 N 5.455311 3.837830 5.507726 2.827940 0.000000 6 N 5.987677 5.140841 6.077425 3.061625 1.348120 7 N 7.641825 5.253908 5.409532 4.441328 2.188839 8 N 2.555507 5.214029 7.458496 2.799407 4.384322 9 N 9.343823 12.639382 13.278579 9.056736 10.180352 10 C 7.260457 5.786909 5.977054 4.017463 2.082112 11 C 6.584030 3.949927 5.078417 3.767092 1.345142 12 C 4.072488 2.987839 5.803186 2.416293 1.449838 13 C 4.022183 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882756 2.440625 3.840141 15 C 3.723272 3.831182 5.624493 2.928153 5.027476 16 C 1.734116 4.173756 7.184887 2.957816 4.272178 17 C 1.716956 6.252915 9.556499 5.014807 5.939499 18 C 2.539531 6.282318 8.831967 4.117876 5.355612 19 C 8.188709 11.525856 12.374918 8.027700 9.185469 20 C 3.984514 7.575325 9.555452 4.800536 6.068495 21 C 4.696658 8.645507 10.901208 6.118677 7.058906 22 C 6.071681 9.877506 11.715521 7.007306 7.969675 23 C 6.755360 10.156788 11.317385 6.807667 8.011293 24 C 6.293537 9.271107 10.029970 5.656548 7.155844 25 C 4.977569 7.949325 9.075851 4.519048 6.132175 26 C 5.240840 2.369252 3.620467 2.355763 2.961733 27 C 6.417439 3.621003 2.346359 2.650586 3.586585 28 C 7.575756 4.072216 1.343909 4.036258 4.584272 29 C 7.801880 3.615422 2.349614 4.946991 5.053843 30 C 6.868983 2.344340 3.607707 4.795093 4.629250 31 C 5.549121 1.353472 4.062838 3.679113 3.618506 32 H 8.065829 6.861022 6.599483 4.739277 3.123412 33 H 6.731887 3.330248 4.887707 4.255366 2.134242 34 H 4.165480 4.768258 5.749174 0.974504 3.209101 35 H 2.834442 2.249371 6.202212 3.358453 4.122658 36 H 2.452819 7.156062 10.634410 6.078517 6.864862 37 H 4.417722 8.637062 11.407178 6.614218 7.305318 38 H 6.771089 10.732154 12.757583 8.027799 8.818467 39 H 7.120636 9.729070 9.893807 5.846358 7.485918 40 H 4.918540 7.346102 8.078374 3.670538 5.633422 41 H 6.582492 4.511687 2.585894 2.263281 3.717636 42 H 8.834338 4.505982 2.589182 5.989970 6.016202 43 H 7.291890 2.556638 4.508652 5.761188 5.359204 44 H 4.094747 2.295672 6.138696 3.359560 2.079118 45 H 3.531332 3.836652 6.740429 2.705851 2.048157 46 H 4.207394 4.672450 5.544578 2.582478 5.136192 47 H 3.481061 4.401199 6.593679 3.918619 5.940824 48 H 4.619239 3.528189 4.881578 3.307364 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480451 6.441945 0.000000 9 N 9.224502 11.339823 7.628577 0.000000 10 C 1.319566 1.359512 5.768332 10.033072 0.000000 11 C 2.201648 1.320678 5.661078 11.375007 2.088874 12 C 2.435536 3.602604 3.348197 10.005466 3.474997 13 C 3.281327 4.363596 2.969770 10.016365 4.256148 14 C 4.615368 5.856767 2.477444 10.048892 5.712127 15 C 5.708739 6.853083 3.164462 10.350820 6.722560 16 C 4.747938 6.427265 1.301709 8.885663 6.007067 17 C 6.097799 8.074011 2.308075 7.753215 7.414895 18 C 5.302766 7.402019 1.381215 6.860041 6.610620 19 C 8.298137 10.464945 6.488034 1.157928 9.188524 20 C 5.691589 7.916901 2.466481 5.385886 6.925897 21 C 6.609059 8.853584 3.731781 4.830894 7.807816 22 C 7.330623 9.584864 4.877067 3.508256 8.428296 23 C 7.241276 9.463670 5.082467 2.596092 8.246545 24 C 6.413761 8.592410 4.250737 3.508549 7.414083 25 C 5.582988 7.776503 2.869318 4.832098 6.709113 26 C 3.968019 4.256253 4.434171 11.372008 4.565709 27 C 4.310784 4.309655 5.216599 11.584932 4.639547 28 C 5.374695 4.839101 6.565065 12.913624 5.453165 29 C 6.067121 5.297855 7.223614 13.977388 6.132106 30 C 5.829038 5.250588 6.683867 13.809284 6.075721 31 C 4.846778 4.747581 5.348161 12.568906 5.340428 32 H 2.099629 2.152039 6.401083 9.770089 1.080738 33 H 3.229956 2.150799 6.133839 12.303134 3.150019 34 H 3.214913 4.976147 1.978420 8.181285 4.337796 35 H 5.108553 6.101355 3.321216 10.943629 6.142850 36 H 6.974152 8.972929 3.350902 7.706311 8.280267 37 H 6.979396 9.173257 4.068968 5.637106 8.202783 38 H 8.164854 10.402376 5.836393 3.487609 9.234825 39 H 6.665320 8.738760 4.893290 3.488196 7.544845 40 H 5.159863 7.246286 2.520734 5.647889 6.256463 41 H 4.110386 4.391747 4.985092 10.808741 4.448986 42 H 7.003624 6.004556 8.298706 14.987670 6.939933 43 H 6.625819 5.928431 7.431462 14.701723 6.849045 44 H 3.264253 3.971080 4.035022 10.905879 4.128826 45 H 2.521543 4.196622 2.733647 9.136787 3.756207 46 H 5.583368 6.871569 2.968417 9.613080 6.584724 47 H 6.623827 7.853605 3.464581 10.531441 7.699820 48 H 6.029621 6.830796 4.169459 11.308862 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827263 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956861 2.518794 1.506664 2.483359 17 C 7.216302 4.762576 4.810624 3.914174 4.677914 18 C 6.680954 4.355704 4.268602 3.669743 4.344298 19 C 10.414800 8.933259 8.936874 8.922529 9.254919 20 C 7.408277 5.334100 5.287139 4.936555 5.475478 21 C 8.397402 6.367043 6.524177 6.143349 6.765257 22 C 9.284324 7.446920 7.594037 7.342823 7.879603 23 C 9.285481 7.636680 7.628359 7.536952 7.918410 24 C 8.402820 6.804478 6.607792 6.599984 6.859467 25 C 7.418358 5.607345 5.350809 5.237074 5.548818 26 C 3.205125 2.506571 1.523981 2.531170 3.006483 27 C 3.592953 3.568787 2.536968 3.623755 3.675407 28 C 4.221251 4.698803 3.806976 4.768884 4.683791 29 C 4.521304 5.054431 4.348114 5.121327 5.137411 30 C 4.214090 4.367919 3.843129 4.414491 4.679857 31 C 3.558431 3.090517 2.553828 3.112257 3.643510 32 H 3.132476 4.460902 5.181550 6.618764 7.568360 33 H 1.081515 2.856847 3.537786 4.810479 5.840043 34 H 4.349052 2.645331 1.931024 2.509586 3.071831 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138797 5.719139 5.868581 4.950108 5.679089 37 H 8.632763 6.514267 6.807182 6.304176 7.042530 38 H 10.123217 8.306610 8.554133 8.274255 8.860681 39 H 8.657772 7.268979 6.956970 7.080244 7.202150 40 H 6.865035 5.126903 4.638904 4.612761 4.771672 41 H 3.906435 3.820736 2.739676 3.875072 3.819048 42 H 5.344945 6.099451 5.431050 6.173115 6.106489 43 H 4.867170 5.044431 4.688196 5.085136 5.397050 44 H 2.736017 1.091207 2.188964 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765480 4.189008 46 H 6.001451 4.198234 2.769886 2.164881 1.091995 47 H 6.785704 4.710392 3.502150 2.169639 1.092015 48 H 5.788089 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758882 2.487239 3.722135 1.400448 26 C 3.861020 6.236326 5.758793 10.319565 6.777483 27 C 4.886738 7.252578 6.585416 10.596391 7.417764 28 C 6.136788 8.537792 7.935465 11.943672 8.799120 29 C 6.574814 8.974340 8.560616 12.967918 9.573781 30 C 5.854497 8.179358 7.946962 12.750284 9.092481 31 C 4.506596 6.813993 6.585667 11.490524 7.752104 32 H 6.802844 8.040665 7.145074 9.018829 7.253701 33 H 5.688111 7.593666 7.199292 11.311494 8.078140 34 H 2.489310 4.244970 3.229122 7.127214 3.829819 35 H 2.120823 4.259110 4.328720 9.803624 5.703621 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734891 2.724664 4.588568 2.160818 38 H 6.861872 5.068418 4.649415 2.673559 3.405615 39 H 6.185300 5.879617 4.636446 2.673580 3.405811 40 H 3.776289 4.027407 2.685774 4.597580 2.150696 41 H 4.924931 7.180519 6.337263 9.863888 6.984231 42 H 7.639951 10.041083 9.638727 13.993001 10.647195 43 H 6.488302 8.720046 8.631038 13.624663 9.850631 44 H 3.342962 5.069717 4.941455 9.816836 6.063082 45 H 2.571674 3.923363 3.505834 8.053053 4.429506 46 H 2.756884 4.791181 4.174102 8.553901 5.068609 47 H 2.695079 4.494728 4.395849 9.426942 5.581234 48 H 3.437677 5.711743 5.399169 10.229314 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038242 9.086634 9.048501 7.955360 6.740404 27 C 8.739101 9.657159 9.422633 8.215962 7.123590 28 C 10.121010 11.043047 10.790858 9.565843 8.493946 29 C 10.854808 11.875919 11.752464 10.585752 9.433721 30 C 10.305457 11.423955 11.461794 10.391233 9.153560 31 C 8.942500 10.082148 10.175655 9.154052 7.887081 32 H 8.053743 8.509255 8.218707 7.431086 6.914177 33 H 9.089963 10.064589 10.129352 9.234826 8.168222 34 H 5.155061 6.041613 5.872896 4.756709 3.573794 35 H 6.798202 8.069746 8.394604 7.545755 6.169690 36 H 2.924849 4.245391 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130204 8.762008 7.500261 6.509142 42 H 11.934108 12.945621 12.796046 11.609963 10.478158 43 H 11.013433 12.183986 12.307528 11.286098 10.016407 44 H 7.009676 8.170446 8.489822 7.732938 6.498084 45 H 5.364828 6.456155 6.741664 6.029205 4.846714 46 H 6.425401 7.411073 7.280372 6.125303 4.893906 47 H 6.780584 7.934250 8.075949 7.110784 5.798527 48 H 7.825681 8.926528 8.915941 7.805374 6.523545 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384760 32 H 5.533410 5.463443 6.245015 7.015343 7.070325 33 H 3.044884 3.539227 3.907254 3.884211 3.429558 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022199 4.969738 5.021726 4.065983 36 H 7.287380 8.326568 9.605337 10.008506 9.167051 37 H 8.326590 9.166243 10.530210 11.147918 10.474849 38 H 10.060567 10.676105 12.062226 12.863705 12.365128 39 H 8.191966 8.270339 9.572090 10.686426 10.632190 40 H 5.930919 6.198297 7.549123 8.540838 8.353758 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457249 4.471187 5.688343 6.113787 5.417551 46 H 3.347461 3.694225 4.800330 5.516630 5.289998 47 H 4.007618 4.731011 5.656733 5.990201 5.435515 48 H 2.667858 3.178200 3.938753 4.281075 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966554 4.925382 0.000000 35 H 2.796665 7.125224 4.720292 3.515152 0.000000 36 H 7.805779 8.861838 8.518101 5.285658 5.201921 37 H 9.093326 8.518725 9.255030 5.684091 6.805459 38 H 11.009712 9.277801 10.904880 7.065655 8.938842 39 H 9.467672 7.466450 9.520747 5.037284 8.088514 40 H 7.143566 6.520063 7.581315 2.783036 5.628322 41 H 3.371842 5.124882 4.128243 3.185750 4.516331 42 H 3.388286 7.773739 4.646225 6.937074 6.028485 43 H 2.134549 7.863585 3.942390 6.556769 4.534120 44 H 2.799701 5.165080 2.694308 3.631148 2.580014 45 H 4.099135 4.604479 3.798624 2.526100 3.094581 46 H 4.288496 7.319819 6.177240 2.624054 3.062932 47 H 4.442075 8.545881 6.759357 3.893956 2.514805 48 H 3.111716 7.776598 5.647139 3.725492 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304688 0.000000 38 H 4.709131 2.464188 0.000000 39 H 6.294411 4.960135 4.302289 0.000000 40 H 4.753695 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866631 10.172132 7.449914 5.536326 42 H 11.070717 12.231003 13.937748 11.671631 9.565950 43 H 9.655850 11.097121 13.091941 11.581310 9.260910 44 H 5.955749 7.009155 8.973053 8.261343 6.070388 45 H 4.829094 5.474657 7.277607 6.600958 4.538260 46 H 5.804374 6.861023 8.438283 6.353445 4.009294 47 H 5.388494 6.968868 8.867532 7.527561 5.133078 48 H 6.710696 8.105459 9.918232 8.070889 5.680721 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506729 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522712 6.479639 6.126794 4.755432 4.377641 47 H 4.895991 6.910685 6.020164 4.915374 4.848562 48 H 3.518286 5.183625 4.622043 4.442278 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925281332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000003 0.000006 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 3496 3328. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3111 1505. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000009 -0.000002963 -0.000001239 2 9 -0.000000984 -0.000001307 -0.000000264 3 9 0.000000991 0.000002921 0.000000942 4 8 0.000000499 0.000000843 0.000000277 5 7 -0.000002096 0.000000679 0.000000856 6 7 -0.000001860 0.000001319 0.000001284 7 7 -0.000003088 0.000002039 0.000001890 8 7 0.000000621 -0.000000839 -0.000000483 9 7 0.000001230 0.000001261 0.000000102 10 6 -0.000002631 0.000002329 0.000001495 11 6 -0.000002325 0.000001390 0.000001067 12 6 -0.000001433 -0.000000365 0.000000283 13 6 -0.000000152 -0.000000001 0.000000158 14 6 0.000000569 -0.000001078 -0.000000628 15 6 0.000001817 -0.000000847 -0.000000847 16 6 0.000000473 -0.000001621 -0.000000680 17 6 0.000000094 -0.000002635 -0.000001081 18 6 0.000000489 -0.000001465 -0.000000946 19 6 0.000001131 0.000000809 0.000000007 20 6 0.000000584 -0.000000913 -0.000000526 21 6 0.000000174 -0.000001456 -0.000000580 22 6 0.000000442 -0.000000939 -0.000000510 23 6 0.000000982 0.000000194 -0.000000276 24 6 0.000001352 0.000000764 0.000000047 25 6 0.000001312 0.000000138 -0.000000281 26 6 0.000000012 0.000000395 0.000000208 27 6 0.000000670 0.000001412 0.000000330 28 6 0.000000483 0.000001847 0.000000553 29 6 0.000000085 0.000001182 0.000000502 30 6 -0.000000351 0.000000074 0.000000112 31 6 -0.000000687 -0.000000154 -0.000000089 32 1 -0.000002850 0.000002908 0.000001983 33 1 -0.000002601 0.000000816 0.000001050 34 1 0.000000482 0.000000564 0.000000083 35 1 0.000000095 -0.000001731 -0.000000781 36 1 0.000000033 -0.000003328 -0.000001351 37 1 -0.000000300 -0.000002291 -0.000000859 38 1 0.000000027 -0.000001323 -0.000000529 39 1 0.000001845 0.000001601 0.000000136 40 1 0.000001536 0.000000598 -0.000000209 41 1 0.000000858 0.000002028 0.000000624 42 1 0.000000124 0.000001497 0.000000622 43 1 -0.000000804 -0.000000464 0.000000063 44 1 -0.000001916 -0.000000887 0.000000128 45 1 -0.000001472 -0.000000576 0.000000216 46 1 0.000002278 -0.000000195 -0.000000710 47 1 0.000002297 -0.000001613 -0.000001311 48 1 0.000001957 -0.000000619 -0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003328 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000063 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 4.14D-11 DEPred=-1.17D-11 R=-3.55D+00 Trust test=-3.55D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00219 0.00330 0.00464 0.00578 0.00724 Eigenvalues --- 0.00861 0.01009 0.01153 0.01589 0.01672 Eigenvalues --- 0.01804 0.01880 0.01965 0.02045 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02311 0.02432 0.02480 Eigenvalues --- 0.02502 0.03174 0.03595 0.04523 0.04774 Eigenvalues --- 0.05107 0.05370 0.05535 0.05582 0.05626 Eigenvalues --- 0.05690 0.06074 0.06827 0.07177 0.08077 Eigenvalues --- 0.08430 0.08915 0.08981 0.09547 0.12891 Eigenvalues --- 0.14740 0.15511 0.15808 0.15893 0.15951 Eigenvalues --- 0.15977 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16089 0.16408 0.17742 0.18228 Eigenvalues --- 0.19340 0.20622 0.21629 0.21982 0.22243 Eigenvalues --- 0.22658 0.22882 0.23061 0.23640 0.23878 Eigenvalues --- 0.24375 0.24535 0.24719 0.24965 0.25036 Eigenvalues --- 0.25174 0.25326 0.25959 0.26527 0.28603 Eigenvalues --- 0.29333 0.30269 0.30857 0.30965 0.32583 Eigenvalues --- 0.33448 0.34177 0.34508 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35459 Eigenvalues --- 0.35489 0.35513 0.35557 0.35598 0.35780 Eigenvalues --- 0.35967 0.36028 0.36170 0.37518 0.38374 Eigenvalues --- 0.38724 0.39586 0.41069 0.42532 0.42930 Eigenvalues --- 0.43623 0.43789 0.45670 0.45801 0.45905 Eigenvalues --- 0.46779 0.47201 0.47514 0.47633 0.48034 Eigenvalues --- 0.48172 0.49773 0.50743 0.52088 0.53481 Eigenvalues --- 0.54122 0.54884 0.56049 0.60339 0.62913 Eigenvalues --- 0.66915 0.72378 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-6.52556664D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18715221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 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0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 -0.00000 -0.00000 -3.07922 D13 0.07110 0.00000 0.00000 -0.00001 -0.00001 0.07109 D14 -1.57195 0.00000 0.00000 0.00001 0.00001 -1.57195 D15 2.57305 0.00000 0.00000 0.00001 0.00001 2.57306 D16 0.52041 0.00000 0.00000 0.00001 0.00001 0.52042 D17 1.49293 0.00000 0.00000 0.00001 0.00001 1.49294 D18 -0.64525 0.00000 0.00000 0.00001 0.00001 -0.64524 D19 -2.69789 -0.00000 0.00000 0.00001 0.00001 -2.69787 D20 -0.00318 0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00108 -0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00001 0.00001 -3.12764 D28 0.01258 0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 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-0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.472812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963065 7.947495 6.664961 2 9 0 -2.011426 10.803180 2.889728 3 9 0 2.350506 9.529322 -0.057330 4 8 0 1.107016 8.410667 4.442304 5 7 0 1.134160 11.170756 5.057469 6 7 0 2.182791 10.901487 5.860772 7 7 0 2.701617 12.555765 4.412610 8 7 0 -0.483079 7.355961 6.490685 9 7 0 3.712710 4.224943 12.039314 10 6 0 3.095490 11.756159 5.439141 11 6 0 1.462082 12.153101 4.199056 12 6 0 -0.086740 10.392964 5.137947 13 6 0 -0.044987 9.172819 4.182738 14 6 0 -1.330259 8.307994 4.366150 15 6 0 -1.303628 7.079418 3.446987 16 6 0 -1.463271 7.860868 5.798778 17 6 0 -2.194711 7.255940 8.035845 18 6 0 -0.876011 7.013141 7.769683 19 6 0 2.938089 4.698240 11.320461 20 6 0 0.107466 6.424424 8.696819 21 6 0 -0.143022 6.371930 10.074293 22 6 0 0.779577 5.803725 10.938389 23 6 0 1.975768 5.285724 10.427647 24 6 0 2.242428 5.340261 9.055315 25 6 0 1.310192 5.907553 8.199274 26 6 0 0.061122 9.664452 2.744143 27 6 0 1.175333 9.353107 1.965865 28 6 0 1.265903 9.842399 0.671856 29 6 0 0.286734 10.640935 0.103438 30 6 0 -0.829753 10.957582 0.870881 31 6 0 -0.920158 10.467500 2.162858 32 1 0 4.075951 11.808952 5.890699 33 1 0 0.774343 12.537261 3.458036 34 1 0 0.973658 7.975155 5.303816 35 1 0 -2.195498 8.928307 4.118804 36 1 0 -2.751229 7.051433 8.938399 37 1 0 -1.057138 6.792433 10.479346 38 1 0 0.584350 5.766219 12.004017 39 1 0 3.171435 4.937544 8.667855 40 1 0 1.505849 5.947281 7.134015 41 1 0 1.965622 8.736273 2.373676 42 1 0 0.400110 11.002540 -0.911407 43 1 0 -1.629007 11.578407 0.483657 44 1 0 -0.935024 11.038173 4.903742 45 1 0 -0.171258 10.052949 6.171625 46 1 0 -0.415717 6.478951 3.655569 47 1 0 -2.191512 6.465263 3.611221 48 1 0 -1.283170 7.386057 2.398816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828348 0.000000 3 F 8.713519 5.416116 0.000000 4 O 4.660504 4.226026 4.800454 0.000000 5 N 5.455336 3.837828 5.507719 2.827942 0.000000 6 N 5.987706 5.140839 6.077408 3.061622 1.348120 7 N 7.641849 5.253903 5.409528 4.441337 2.188839 8 N 2.555507 5.214026 7.458499 2.799406 4.384316 9 N 9.343823 12.639378 13.278585 9.056737 10.180344 10 C 7.260485 5.786905 5.977039 4.017466 2.082111 11 C 6.584052 3.949923 5.078418 3.767102 1.345142 12 C 4.072510 2.987840 5.803184 2.416293 1.449839 13 C 4.022192 2.863012 4.882997 1.405476 2.479373 14 C 2.842631 2.978215 5.882758 2.440625 3.840141 15 C 3.723258 3.831178 5.624496 2.928154 5.027475 16 C 1.734116 4.173757 7.184889 2.957816 4.272183 17 C 1.716956 6.252922 9.556502 5.014812 5.939519 18 C 2.539532 6.282318 8.831970 4.117878 5.355618 19 C 8.188709 11.525852 12.374923 8.027701 9.185461 20 C 3.984514 7.575323 9.555456 4.800537 6.068495 21 C 4.696657 8.645513 10.901219 6.118688 7.058927 22 C 6.071680 9.877509 11.715533 7.007316 7.969690 23 C 6.755361 10.156785 11.317389 6.807667 8.011287 24 C 6.293538 9.271097 10.029965 5.656538 7.155816 25 C 4.977570 7.949314 9.075845 4.519036 6.132147 26 C 5.240846 2.369252 3.620467 2.355764 2.961729 27 C 6.417444 3.621004 2.346359 2.650587 3.586580 28 C 7.575761 4.072216 1.343909 4.036258 4.584265 29 C 7.801885 3.615422 2.349614 4.946992 5.053837 30 C 6.868989 2.344341 3.607707 4.795093 4.629246 31 C 5.549128 1.353472 4.062839 3.679113 3.618502 32 H 8.065858 6.861018 6.599463 4.739279 3.123412 33 H 6.731904 3.330243 4.887717 4.255377 2.134242 34 H 4.165485 4.768257 5.749176 0.974504 3.209098 35 H 2.834443 2.249369 6.202215 3.358453 4.122656 36 H 2.452819 7.156071 10.634414 6.078523 6.864888 37 H 4.417721 8.637075 11.407196 6.614236 7.305358 38 H 6.771088 10.732162 12.757599 8.027813 8.818494 39 H 7.120637 9.729054 9.893796 5.846339 7.485874 40 H 4.918542 7.346084 8.078360 3.670510 5.633372 41 H 6.582496 4.511688 2.585894 2.263282 3.717630 42 H 8.834342 4.505982 2.589182 5.989970 6.016195 43 H 7.291897 2.556638 4.508652 5.761189 5.359200 44 H 4.094769 2.295673 6.138694 3.359560 2.079118 45 H 3.531360 3.836655 6.740427 2.705851 2.048158 46 H 4.207380 4.672447 5.544580 2.582478 5.136192 47 H 3.481039 4.401194 6.593682 3.918620 5.940823 48 H 4.619227 3.528184 4.881581 3.307365 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480448 6.441944 0.000000 9 N 9.224494 11.339820 7.628578 0.000000 10 C 1.319566 1.359512 5.768331 10.033068 0.000000 11 C 2.201649 1.320678 5.661075 11.375001 2.088874 12 C 2.435537 3.602604 3.348189 10.005456 3.474997 13 C 3.281324 4.363599 2.969767 10.016364 4.256148 14 C 4.615368 5.856768 2.477445 10.048895 5.712128 15 C 5.708738 6.853086 3.164471 10.350834 6.722561 16 C 4.747945 6.427271 1.301709 8.885664 6.007074 17 C 6.097827 8.074033 2.308075 7.753215 7.414922 18 C 5.302777 7.402029 1.381215 6.860041 6.610632 19 C 8.298130 10.464942 6.488035 1.157928 9.188521 20 C 5.691593 7.916906 2.466481 5.385886 6.925904 21 C 6.609089 8.853612 3.731782 4.830893 7.807850 22 C 7.330647 9.584887 4.877069 3.508256 8.428324 23 C 7.241271 9.463669 5.082468 2.596092 8.246545 24 C 6.413728 8.592384 4.250736 3.508549 7.414053 25 C 5.582956 7.776478 2.869317 4.832098 6.709084 26 C 3.968011 4.256253 4.434170 11.372007 4.565703 27 C 4.310771 4.309654 5.216600 11.584935 4.639538 28 C 5.374681 4.839097 6.565066 12.913628 5.453153 29 C 6.067109 5.297848 7.223614 13.977389 6.132094 30 C 5.829029 5.250582 6.683866 13.809283 6.075711 31 C 4.846772 4.747577 5.348159 12.568905 5.340422 32 H 2.099629 2.152039 6.401083 9.770087 1.080738 33 H 3.229956 2.150800 6.133836 12.303128 3.150019 34 H 3.214906 4.976150 1.978419 8.181285 4.337796 35 H 5.108552 6.101353 3.321215 10.943630 6.142849 36 H 6.974186 8.972958 3.350902 7.706310 8.280301 37 H 6.979448 9.173305 4.068971 5.637105 8.202839 38 H 8.164892 10.402414 5.836395 3.487608 9.234869 39 H 6.665265 8.738714 4.893289 3.488196 7.544791 40 H 5.159802 7.246238 2.520731 5.647889 6.256406 41 H 4.110371 4.391748 4.985094 10.808745 4.448976 42 H 7.003611 6.004548 8.298707 14.987672 6.939920 43 H 6.625812 5.928423 7.431460 14.701721 6.849036 44 H 3.264255 3.971077 4.035013 10.905867 4.128826 45 H 2.521545 4.196621 2.733638 9.136773 3.756208 46 H 5.583367 6.871575 2.968429 9.613097 6.584727 47 H 6.623827 7.853607 3.464592 10.531458 7.699822 48 H 6.029617 6.830796 4.169466 11.308876 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339702 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551046 1.534591 0.000000 16 C 5.435078 2.956864 2.518795 1.506664 2.483359 17 C 7.216320 4.762591 4.810631 3.914174 4.677907 18 C 6.680961 4.355707 4.268604 3.669744 4.344301 19 C 10.414795 8.933249 8.936872 8.922531 9.254932 20 C 7.408279 5.334097 5.287139 4.936556 5.475485 21 C 8.397423 6.367055 6.524186 6.143352 6.765259 22 C 9.284341 7.446928 7.594044 7.342826 7.879609 23 C 9.285477 7.636672 7.628358 7.536955 7.918421 24 C 8.402796 6.804454 6.607781 6.599985 6.859484 25 C 7.418334 5.607321 5.350797 5.237074 5.548834 26 C 3.205126 2.506570 1.523981 2.531171 3.006482 27 C 3.592956 3.568786 2.536969 3.623757 3.675408 28 C 4.221251 4.698801 3.806976 4.768885 4.683792 29 C 4.521302 5.054430 4.348114 5.121327 5.137410 30 C 4.214087 4.367919 3.843129 4.414490 4.679854 31 C 3.558429 3.090517 2.553829 3.112257 3.643506 32 H 3.132475 4.460902 5.181549 6.618765 7.568361 33 H 1.081515 2.856847 3.537791 4.810479 5.840045 34 H 4.349055 2.645326 1.931023 2.509588 3.071838 35 H 4.876847 2.762379 2.165311 1.092980 2.159899 36 H 8.138820 5.719158 5.868589 4.950108 5.679080 37 H 8.632803 6.514295 6.807199 6.304181 7.042528 38 H 10.123245 8.306627 8.554145 8.274260 8.860684 39 H 8.657731 7.268944 6.956953 7.080244 7.202171 40 H 6.864990 5.126862 4.638881 4.612760 4.771695 41 H 3.906440 3.820734 2.739676 3.875075 3.819052 42 H 5.344942 6.099450 5.431050 6.173115 6.106488 43 H 4.867165 5.044431 4.688196 5.085135 5.397046 44 H 2.736013 1.091208 2.188963 2.810532 4.234353 45 H 3.312019 1.091441 2.178588 2.765482 4.189010 46 H 6.001457 4.198234 2.769886 2.164881 1.091995 47 H 6.785705 4.710391 3.502150 2.169638 1.092015 48 H 5.788090 4.239785 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737130 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227959 0.000000 21 C 4.715933 3.024264 2.501930 3.721212 1.401048 22 C 5.973090 4.402281 3.774170 2.455046 2.421081 23 C 6.315441 5.195707 4.263964 1.438164 2.789795 24 C 5.539919 4.939367 3.765108 2.454999 2.421155 25 C 4.155710 3.758884 2.487239 3.722135 1.400448 26 C 3.861021 6.236331 5.758795 10.319565 6.777483 27 C 4.886740 7.252583 6.585419 10.596393 7.417766 28 C 6.136790 8.537796 7.935467 11.943675 8.799123 29 C 6.574815 8.974344 8.560618 12.967919 9.573782 30 C 5.854498 8.179363 7.946963 12.750283 9.092481 31 C 4.506597 6.813999 6.585668 11.490523 7.752104 32 H 6.802852 8.040695 7.145089 9.018828 7.253711 33 H 5.688114 7.593679 7.199296 11.311488 8.078140 34 H 2.489312 4.244975 3.229124 7.127214 3.829820 35 H 2.120823 4.259110 4.328720 9.803624 5.703621 36 H 3.488731 1.079879 2.209934 6.601520 2.936603 37 H 4.818114 2.734888 2.724664 4.588568 2.160819 38 H 6.861874 5.068416 4.649415 2.673559 3.405615 39 H 6.185299 5.879619 4.636446 2.673580 3.405811 40 H 3.776288 4.027410 2.685775 4.597580 2.150696 41 H 4.924933 7.180524 6.337267 9.863892 6.984234 42 H 7.639952 10.041087 9.638729 13.993003 10.647196 43 H 6.488303 8.720051 8.631039 13.624661 9.850630 44 H 3.342963 5.069730 4.941455 9.816824 6.063077 45 H 2.571679 3.923384 3.505837 8.053040 4.429502 46 H 2.756884 4.791174 4.174106 8.553918 5.068618 47 H 2.695078 4.494716 4.395852 9.426958 5.581242 48 H 3.437677 5.711737 5.399172 10.229328 6.521001 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038251 9.086641 9.048501 7.955351 6.740395 27 C 8.739112 9.657169 9.422635 8.215956 7.123582 28 C 10.121020 11.043056 10.790860 9.565837 8.493939 29 C 10.854817 11.875928 11.752465 10.585745 9.433713 30 C 10.305465 11.423962 11.461793 10.391225 9.153552 31 C 8.942507 10.082154 10.175654 9.154043 7.887072 32 H 8.053782 8.509289 8.218708 7.431054 6.914148 33 H 9.089979 10.064601 10.129348 9.234805 8.168200 34 H 5.155071 6.041621 5.872896 4.756700 3.573781 35 H 6.798203 8.069747 8.394604 7.545754 6.169688 36 H 2.924845 4.245388 5.261186 5.279998 4.283679 37 H 1.084665 2.135833 3.386939 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326824 9.130216 8.762012 7.500255 6.509135 42 H 11.934117 12.945629 12.796048 11.609956 10.478151 43 H 11.013440 12.183992 12.307527 11.286089 10.016398 44 H 7.009686 8.170450 8.489812 7.732914 6.498060 45 H 5.364841 6.456161 6.741652 6.029177 4.846685 46 H 6.425405 7.411081 7.280387 6.125325 4.893926 47 H 6.780584 7.934254 8.075964 7.110809 5.798551 48 H 7.825685 8.926534 8.915953 7.805390 6.523559 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533402 5.463431 6.244999 7.015328 7.070314 33 H 3.044891 3.539237 3.907263 3.884217 3.429560 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742980 4.022201 4.969740 5.021727 4.065984 36 H 7.287386 8.326573 9.605341 10.008511 9.167056 37 H 8.326606 9.166261 10.530227 11.147934 10.474864 38 H 10.060580 10.676119 12.062240 12.863718 12.365139 39 H 8.191951 8.270326 9.572077 10.686413 10.632176 40 H 5.930899 6.198279 7.549107 8.540822 8.353742 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969246 4.035040 45 H 3.457249 4.471186 5.688341 6.113787 5.417552 46 H 3.347460 3.694227 4.800331 5.516629 5.289995 47 H 4.007617 4.731013 5.656734 5.990199 5.435511 48 H 2.667856 3.178202 3.938754 4.281074 3.911005 31 32 33 34 35 31 C 0.000000 32 H 6.376315 0.000000 33 H 2.971990 4.165201 0.000000 34 H 4.434404 4.966553 4.925387 0.000000 35 H 2.796665 7.125223 4.720288 3.515153 0.000000 36 H 7.805786 8.861876 8.518119 5.285663 5.201922 37 H 9.093341 8.518788 9.255062 5.684107 6.805462 38 H 11.009723 9.277853 10.904902 7.065667 8.938845 39 H 9.467657 7.466390 9.520712 5.037267 8.088511 40 H 7.143549 6.520003 7.581276 2.783007 5.628319 41 H 3.371842 5.124870 4.128255 3.185752 4.516334 42 H 3.388286 7.773722 4.646230 6.937075 6.028486 43 H 2.134549 7.863574 3.942388 6.556769 4.534120 44 H 2.799702 5.165080 2.694303 3.631143 2.580011 45 H 4.099136 4.604481 3.798622 2.526094 3.094583 46 H 4.288493 7.319822 6.177247 2.624063 3.062932 47 H 4.442071 8.545883 6.759357 3.893963 2.514804 48 H 3.111711 7.776595 5.647141 3.725498 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304678 0.000000 38 H 4.709127 2.464187 0.000000 39 H 6.294415 4.960134 4.302288 0.000000 40 H 4.753700 4.298188 4.959724 2.479196 0.000000 41 H 8.257297 8.866650 10.172149 7.449901 5.536307 42 H 11.070721 12.231019 13.937761 11.671618 9.565935 43 H 9.655856 11.097135 13.091951 11.581296 9.260894 44 H 5.955767 7.009179 8.973066 8.261309 6.070350 45 H 4.829119 5.474688 7.277623 6.600918 4.538214 46 H 5.804364 6.861022 8.438288 6.353472 4.009323 47 H 5.388478 6.968858 8.867530 7.527593 5.133113 48 H 6.710687 8.105458 9.918236 8.070909 5.680741 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966558 4.506730 0.000000 45 H 4.552396 7.169207 6.066716 1.778070 0.000000 46 H 3.522716 6.479637 6.126790 4.755430 4.377643 47 H 4.895995 6.910684 6.020159 4.915371 4.848565 48 H 3.518290 5.183624 4.622038 4.442275 4.752132 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650740 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923009278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000002 -0.000008 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3058 755. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2549. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000194 -0.000002912 -0.000001196 2 9 -0.000001047 -0.000001306 -0.000000327 3 9 0.000000999 0.000002885 0.000000908 4 8 0.000000330 0.000000955 0.000000290 5 7 -0.000002091 0.000000725 0.000001014 6 7 -0.000002415 0.000001769 0.000001075 7 7 -0.000002812 0.000002448 0.000001529 8 7 0.000000720 -0.000001029 -0.000000761 9 7 0.000001348 0.000001222 0.000000197 10 6 -0.000002441 0.000001924 0.000001794 11 6 -0.000002745 0.000000783 0.000001257 12 6 -0.000001037 0.000000033 0.000000231 13 6 -0.000000077 -0.000000176 -0.000000028 14 6 0.000000575 -0.000001043 -0.000000559 15 6 0.000001761 -0.000000972 -0.000000957 16 6 0.000000154 -0.000001416 -0.000000832 17 6 0.000000178 -0.000002588 -0.000001126 18 6 0.000000349 -0.000001519 -0.000000549 19 6 0.000001103 0.000000777 -0.000000045 20 6 0.000000593 -0.000000926 -0.000000480 21 6 0.000000234 -0.000001377 -0.000000647 22 6 0.000000206 -0.000000748 -0.000000425 23 6 0.000001001 0.000000172 -0.000000071 24 6 0.000001344 0.000000704 -0.000000363 25 6 0.000001270 0.000000067 -0.000000290 26 6 0.000000085 0.000000402 -0.000000027 27 6 0.000000185 0.000001526 0.000000774 28 6 0.000000752 0.000001804 0.000000528 29 6 0.000000012 0.000001221 0.000000448 30 6 -0.000000596 0.000000116 0.000000298 31 6 -0.000000172 -0.000000418 0.000000043 32 1 -0.000002739 0.000002985 0.000002054 33 1 -0.000002540 0.000000860 0.000001085 34 1 0.000000538 0.000000535 0.000000005 35 1 0.000000168 -0.000001839 -0.000000700 36 1 0.000000050 -0.000003287 -0.000001363 37 1 -0.000000229 -0.000002219 -0.000000848 38 1 0.000000069 -0.000001227 -0.000000531 39 1 0.000001843 0.000001498 0.000000121 40 1 0.000001517 0.000000513 -0.000000195 41 1 0.000000848 0.000002036 0.000000589 42 1 0.000000145 0.000001514 0.000000522 43 1 -0.000000840 -0.000000448 0.000000015 44 1 -0.000001803 -0.000000977 0.000000243 45 1 -0.000001545 -0.000000592 0.000000119 46 1 0.000002272 -0.000000191 -0.000000716 47 1 0.000002333 -0.000001627 -0.000001325 48 1 0.000001954 -0.000000638 -0.000000776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000131 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 171 225 DE= 4.73D-11 DEPred=-1.47D-11 R=-3.21D+00 Trust test=-3.21D+00 RLast= 6.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00219 0.00340 0.00460 0.00614 0.00741 Eigenvalues --- 0.00807 0.01005 0.01145 0.01580 0.01671 Eigenvalues --- 0.01800 0.01882 0.01968 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02166 0.02186 0.02205 Eigenvalues --- 0.02210 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02268 0.02282 0.02307 0.02427 0.02477 Eigenvalues --- 0.02504 0.03177 0.03594 0.04518 0.04774 Eigenvalues --- 0.05120 0.05362 0.05532 0.05581 0.05626 Eigenvalues --- 0.05688 0.06072 0.06829 0.07179 0.08067 Eigenvalues --- 0.08425 0.08918 0.08978 0.09548 0.12890 Eigenvalues --- 0.14736 0.15502 0.15809 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17749 0.18231 Eigenvalues --- 0.19335 0.20571 0.21641 0.21982 0.22243 Eigenvalues --- 0.22737 0.22897 0.23115 0.23641 0.23874 Eigenvalues --- 0.24384 0.24551 0.24720 0.24965 0.25032 Eigenvalues --- 0.25177 0.25326 0.25964 0.26549 0.28633 Eigenvalues --- 0.29333 0.30289 0.30858 0.30984 0.32610 Eigenvalues --- 0.33451 0.34172 0.34507 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35461 Eigenvalues --- 0.35489 0.35513 0.35558 0.35596 0.35780 Eigenvalues --- 0.35975 0.36029 0.36169 0.37520 0.38374 Eigenvalues --- 0.38829 0.39595 0.41092 0.42533 0.42921 Eigenvalues --- 0.43624 0.43737 0.45648 0.45796 0.45904 Eigenvalues --- 0.46768 0.47198 0.47538 0.47629 0.48034 Eigenvalues --- 0.48164 0.49776 0.50743 0.52047 0.53481 Eigenvalues --- 0.54122 0.54849 0.56049 0.60347 0.62881 Eigenvalues --- 0.66836 0.72430 1.30230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.48660741D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18705066D-03 Quartic linear search produced a step of -0.87581. Iteration 1 RMS(Cart)= 0.00001834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06208 -0.00000 -0.00000 0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R26 2.06357 0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 -0.00000 0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95439 0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 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 0.000103 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.762316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947523 6.664968 2 9 0 -2.011431 10.803176 2.889723 3 9 0 2.350506 9.529325 -0.057330 4 8 0 1.107021 8.410679 4.442307 5 7 0 1.134147 11.170764 5.057474 6 7 0 2.182773 10.901503 5.860787 7 7 0 2.701609 12.555768 4.412614 8 7 0 -0.483078 7.355952 6.490681 9 7 0 3.712705 4.224924 12.039307 10 6 0 3.095475 11.756171 5.439156 11 6 0 1.462077 12.153102 4.199054 12 6 0 -0.086749 10.392968 5.137946 13 6 0 -0.044987 9.172823 4.182738 14 6 0 -1.330253 8.307989 4.366147 15 6 0 -1.303607 7.079409 3.446989 16 6 0 -1.463267 7.860869 5.798776 17 6 0 -2.194703 7.255964 8.035851 18 6 0 -0.876007 7.013146 7.769683 19 6 0 2.938085 4.698224 11.320455 20 6 0 0.107467 6.424421 8.696817 21 6 0 -0.143010 6.371949 10.074294 22 6 0 0.779588 5.803740 10.938389 23 6 0 1.975765 5.285712 10.427643 24 6 0 2.242413 5.340226 9.055308 25 6 0 1.310180 5.907524 8.199268 26 6 0 0.061122 9.664454 2.744142 27 6 0 1.175333 9.353111 1.965865 28 6 0 1.265903 9.842402 0.671855 29 6 0 0.286732 10.640935 0.103435 30 6 0 -0.829757 10.957579 0.870877 31 6 0 -0.920161 10.467499 2.162856 32 1 0 4.075932 11.808968 5.890720 33 1 0 0.774342 12.537256 3.458027 34 1 0 0.973660 7.975159 5.303815 35 1 0 -2.195496 8.928293 4.118794 36 1 0 -2.751218 7.051469 8.938409 37 1 0 -1.057115 6.792473 10.479350 38 1 0 0.584370 5.766250 12.004020 39 1 0 3.171410 4.937490 8.667845 40 1 0 1.505827 5.947236 7.134006 41 1 0 1.965624 8.736280 2.373677 42 1 0 0.400107 11.002537 -0.911410 43 1 0 -1.629012 11.578402 0.483652 44 1 0 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6.252913 9.556499 5.014809 5.939498 18 C 2.539532 6.282318 8.831969 4.117879 5.355613 19 C 8.188709 11.525857 12.374925 8.027704 9.185473 20 C 3.984514 7.575325 9.555456 4.800540 6.068498 21 C 4.696657 8.645509 10.901214 6.118682 7.058913 22 C 6.071680 9.877508 11.715528 7.007312 7.969682 23 C 6.755361 10.156789 11.317391 6.807671 8.011297 24 C 6.293537 9.271107 10.029975 5.656551 7.155844 25 C 4.977570 7.949325 9.075854 4.519050 6.132174 26 C 5.240837 2.369252 3.620467 2.355764 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586587 28 C 7.575754 4.072216 1.343909 4.036259 4.584273 29 C 7.801877 3.615422 2.349614 4.946992 5.053843 30 C 6.868980 2.344341 3.607707 4.795093 4.629250 31 C 5.549118 1.353472 4.062839 3.679113 3.618505 32 H 8.065827 6.861020 6.599483 4.739272 3.123412 33 H 6.731883 3.330245 4.887707 4.255363 2.134242 34 H 4.165480 4.768258 5.749175 0.974504 3.209102 35 H 2.834441 2.249373 6.202209 3.358453 4.122660 36 H 2.452819 7.156059 10.634410 6.078519 6.864861 37 H 4.417721 8.637065 11.407185 6.614224 7.305327 38 H 6.771089 10.732157 12.757591 8.027805 8.818476 39 H 7.120637 9.729069 9.893811 5.846359 7.485915 40 H 4.918541 7.346101 8.078376 3.670537 5.633417 41 H 6.582491 4.511688 2.585894 2.263282 3.717638 42 H 8.834335 4.505982 2.589182 5.989971 6.016202 43 H 7.291887 2.556638 4.508652 5.761189 5.359204 44 H 4.094742 2.295671 6.138698 3.359560 2.079119 45 H 3.531329 3.836652 6.740431 2.705850 2.048157 46 H 4.207396 4.672456 5.544577 2.582475 5.136189 47 H 3.481065 4.401205 6.593675 3.918617 5.940823 48 H 4.619241 3.528198 4.881573 3.307361 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480453 6.441947 0.000000 9 N 9.224507 11.339829 7.628577 0.000000 10 C 1.319566 1.359512 5.768334 10.033078 0.000000 11 C 2.201648 1.320678 5.661079 11.375012 2.088874 12 C 2.435536 3.602604 3.348198 10.005469 3.474997 13 C 3.281326 4.363594 2.969772 10.016368 4.256146 14 C 4.615367 5.856765 2.477444 10.048893 5.712126 15 C 5.708736 6.853080 3.164460 10.350816 6.722556 16 C 4.747938 6.427264 1.301709 8.885664 6.007066 17 C 6.097800 8.074010 2.308075 7.753215 7.414896 18 C 5.302768 7.402021 1.381215 6.860041 6.610622 19 C 8.298141 10.464950 6.488034 1.157928 9.188530 20 C 5.691592 7.916905 2.466481 5.385886 6.925901 21 C 6.609068 8.853592 3.731781 4.830893 7.807826 22 C 7.330632 9.584873 4.877068 3.508256 8.428306 23 C 7.241280 9.463674 5.082467 2.596092 8.246551 24 C 6.413760 8.592410 4.250736 3.508548 7.414082 25 C 5.582987 7.776501 2.869318 4.832098 6.709111 26 C 3.968018 4.256251 4.434173 11.372012 4.565707 27 C 4.310785 4.309654 5.216602 11.584939 4.639547 28 C 5.374696 4.839100 6.565067 12.913631 5.453165 29 C 6.067122 5.297853 7.223616 13.977394 6.132105 30 C 5.829037 5.250586 6.683868 13.809288 6.075719 31 C 4.846777 4.747578 5.348162 12.568910 5.340426 32 H 2.099629 2.152039 6.401084 9.770096 1.080738 33 H 3.229956 2.150799 6.133841 12.303138 3.150019 34 H 3.214913 4.976146 1.978422 8.181289 4.337796 35 H 5.108555 6.101356 3.321217 10.943631 6.142852 36 H 6.974152 8.972929 3.350902 7.706311 8.280267 37 H 6.979408 9.173269 4.068969 5.637105 8.202796 38 H 8.164865 10.402389 5.836394 3.487609 9.234838 39 H 6.665316 8.738756 4.893289 3.488196 7.544840 40 H 5.159856 7.246280 2.520732 5.647888 6.256455 41 H 4.110387 4.391746 4.985094 10.808748 4.448985 42 H 7.003624 6.004554 8.298708 14.987676 6.939932 43 H 6.625819 5.928429 7.431463 14.701726 6.849044 44 H 3.264254 3.971081 4.035022 10.905880 4.128827 45 H 2.521542 4.196622 2.733648 9.136787 3.756207 46 H 5.583363 6.871564 2.968414 9.613075 6.584718 47 H 6.623824 7.853602 3.464577 10.531435 7.699817 48 H 6.029618 6.830792 4.169457 11.308858 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754989 2.547374 1.559963 0.000000 15 C 5.827261 3.914046 2.551045 1.534591 0.000000 16 C 5.435072 2.956861 2.518794 1.506664 2.483359 17 C 7.216301 4.762574 4.810624 3.914174 4.677913 18 C 6.680956 4.355705 4.268603 3.669743 4.344296 19 C 10.414804 8.933261 8.936876 8.922529 9.254915 20 C 7.408280 5.334102 5.287141 4.936555 5.475475 21 C 8.397409 6.367047 6.524181 6.143350 6.765254 22 C 9.284332 7.446925 7.594041 7.342824 7.879600 23 C 9.285485 7.636682 7.628362 7.536952 7.918406 24 C 8.402820 6.804477 6.607793 6.599984 6.859464 25 C 7.418357 5.607344 5.350810 5.237073 5.548815 26 C 3.205123 2.506571 1.523981 2.531170 3.006483 27 C 3.592952 3.568789 2.536969 3.623754 3.675404 28 C 4.221250 4.698804 3.806976 4.768882 4.683789 29 C 4.521303 5.054432 4.348114 5.121326 5.137412 30 C 4.214088 4.367920 3.843129 4.414491 4.679860 31 C 3.558429 3.090517 2.553829 3.112258 3.643513 32 H 3.132475 4.460902 5.181548 6.618763 7.568355 33 H 1.081515 2.856847 3.537784 4.810478 5.840042 34 H 4.349052 2.645332 1.931024 2.509584 3.071826 35 H 4.876851 2.762383 2.165312 1.092980 2.159899 36 H 8.138795 5.719137 5.868581 4.950108 5.679089 37 H 8.632774 6.514274 6.807187 6.304177 7.042527 38 H 10.123227 8.306617 8.554138 8.274256 8.860678 39 H 8.657769 7.268977 6.956970 7.080243 7.202147 40 H 6.865029 5.126899 4.638903 4.612760 4.771670 41 H 3.906435 3.820738 2.739676 3.875070 3.819043 42 H 5.344944 6.099452 5.431050 6.173114 6.106491 43 H 4.867168 5.044431 4.688196 5.085137 5.397054 44 H 2.736018 1.091208 2.188964 2.810535 4.234357 45 H 3.312020 1.091441 2.178587 2.765481 4.189007 46 H 6.001448 4.198232 2.769886 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239787 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024265 2.501930 3.721212 1.401048 22 C 5.973089 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539919 4.939367 3.765108 2.454999 2.421155 25 C 4.155710 3.758883 2.487239 3.722135 1.400448 26 C 3.861020 6.236326 5.758794 10.319569 6.777485 27 C 4.886738 7.252579 6.585418 10.596397 7.417768 28 C 6.136788 8.537792 7.935466 11.943678 8.799124 29 C 6.574813 8.974339 8.560617 12.967923 9.573784 30 C 5.854497 8.179357 7.946962 12.750288 9.092483 31 C 4.506596 6.813992 6.585667 11.490528 7.752106 32 H 6.802843 8.040665 7.145076 9.018836 7.253705 33 H 5.688110 7.593665 7.199293 11.311498 8.078143 34 H 2.489310 4.244972 3.229124 7.127218 3.829823 35 H 2.120824 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818112 2.734890 2.724664 4.588568 2.160819 38 H 6.861872 5.068418 4.649415 2.673559 3.405615 39 H 6.185300 5.879618 4.636446 2.673580 3.405811 40 H 3.776288 4.027408 2.685775 4.597580 2.150696 41 H 4.924931 7.180520 6.337266 9.863895 6.984235 42 H 7.639951 10.041082 9.638728 13.993006 10.647197 43 H 6.488302 8.720045 8.631038 13.624666 9.850632 44 H 3.342961 5.069714 4.941454 9.816836 6.063082 45 H 2.571673 3.923362 3.505834 8.053053 4.429507 46 H 2.756884 4.791181 4.174100 8.553896 5.068605 47 H 2.695079 4.494727 4.395846 9.426936 5.581229 48 H 3.437677 5.711743 5.399168 10.229311 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038246 9.086638 9.048504 7.955362 6.740406 27 C 8.739107 9.657165 9.422638 8.215966 7.123592 28 C 10.121015 11.043052 10.790863 9.565847 8.493949 29 C 10.854812 11.875924 11.752468 10.585755 9.433723 30 C 10.305460 11.423959 11.461797 10.391236 9.153562 31 C 8.942503 10.082151 10.175658 9.154053 7.887082 32 H 8.053753 8.509266 8.218713 7.431085 6.914176 33 H 9.089969 10.064595 10.129356 9.234826 8.168221 34 H 5.155067 6.041618 5.872900 4.756712 3.573795 35 H 6.798204 8.069748 8.394605 7.545756 6.169690 36 H 2.924848 4.245390 5.261187 5.279997 4.283678 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326818 9.130211 8.762014 7.500265 6.509146 42 H 11.934112 12.945626 12.796051 11.609966 10.478161 43 H 11.013436 12.183989 12.307531 11.286100 10.016408 44 H 7.009679 8.170449 8.489823 7.732937 6.498082 45 H 5.364832 6.456159 6.741664 6.029202 4.846711 46 H 6.425396 7.411068 7.280367 6.125299 4.893902 47 H 6.780579 7.934244 8.075944 7.110780 5.798524 48 H 7.825679 8.926525 8.915938 7.805370 6.523542 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533407 5.463442 6.245014 7.015341 7.070323 33 H 3.044882 3.539226 3.907253 3.884210 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022197 4.969735 5.021723 4.065982 36 H 7.287380 8.326568 9.605336 10.008505 9.167049 37 H 8.326595 9.166249 10.530216 11.147923 10.474853 38 H 10.060573 10.676111 12.062233 12.863710 12.365133 39 H 8.191968 8.270342 9.572093 10.686429 10.632192 40 H 5.930919 6.198298 7.549125 8.540839 8.353758 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990513 4.917605 4.969248 4.035040 45 H 3.457249 4.471188 5.688344 6.113788 5.417552 46 H 3.347462 3.694224 4.800331 5.516633 5.290003 47 H 4.007618 4.731008 5.656730 5.990201 5.435517 48 H 2.667858 3.178196 3.938750 4.281076 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376320 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966552 4.925382 0.000000 35 H 2.796664 7.125225 4.720293 3.515151 0.000000 36 H 7.805777 8.861839 8.518099 5.285660 5.201921 37 H 9.093330 8.518739 9.255039 5.684097 6.805462 38 H 11.009717 9.277816 10.904888 7.065662 8.938845 39 H 9.467673 7.466445 9.520744 5.037285 8.088514 40 H 7.143566 6.520054 7.581310 2.783034 5.628321 41 H 3.371842 5.124882 4.128243 3.185750 4.516328 42 H 3.388286 7.773738 4.646224 6.937074 6.028483 43 H 2.134549 7.863583 3.942388 6.556769 4.534119 44 H 2.799702 5.165081 2.694309 3.631148 2.580018 45 H 4.099135 4.604479 3.798625 2.526100 3.094586 46 H 4.288500 7.319811 6.177238 2.624047 3.062932 47 H 4.442078 8.545876 6.759356 3.893951 2.514804 48 H 3.111721 7.776592 5.647139 3.725486 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304683 0.000000 38 H 4.709130 2.464188 0.000000 39 H 6.294413 4.960135 4.302288 0.000000 40 H 4.753697 4.298188 4.959725 2.479196 0.000000 41 H 8.257294 8.866638 10.172140 7.449918 5.536327 42 H 11.070715 12.231008 13.937754 11.671634 9.565951 43 H 9.655847 11.097124 13.091945 11.581311 9.260910 44 H 5.955745 7.009160 8.973057 8.261340 6.070383 45 H 4.829093 5.474665 7.277613 6.600953 4.538253 46 H 5.804374 6.861019 8.438278 6.353441 4.009291 47 H 5.388494 6.968863 8.867525 7.527557 5.133076 48 H 6.710696 8.105457 9.918229 8.070886 5.680719 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484836 5.966559 4.506730 0.000000 45 H 4.552399 7.169209 6.066715 1.778070 0.000000 46 H 3.522708 6.479642 6.126799 4.755432 4.377638 47 H 4.895985 6.910685 6.020168 4.915376 4.848562 48 H 3.518278 5.183626 4.622050 4.442281 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924901366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000010 -0.000005 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000014 0.000009 -0.000007 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3584 3418. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2395 70. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000100 -0.000003034 -0.000001264 2 9 -0.000001036 -0.000001307 -0.000000280 3 9 0.000001014 0.000002920 0.000000926 4 8 0.000000358 0.000000763 0.000000315 5 7 -0.000002035 0.000000566 0.000000844 6 7 -0.000002171 0.000001577 0.000001161 7 7 -0.000002878 0.000002200 0.000001709 8 7 0.000000642 -0.000000900 -0.000000645 9 7 0.000001304 0.000001200 0.000000147 10 6 -0.000002533 0.000002185 0.000001669 11 6 -0.000002635 0.000001176 0.000001252 12 6 -0.000001288 -0.000000196 0.000000309 13 6 -0.000000087 0.000000004 0.000000040 14 6 0.000000569 -0.000001121 -0.000000622 15 6 0.000001747 -0.000000898 -0.000000914 16 6 0.000000341 -0.000001504 -0.000000762 17 6 0.000000160 -0.000002553 -0.000001043 18 6 0.000000413 -0.000001510 -0.000000741 19 6 0.000001070 0.000000854 -0.000000038 20 6 0.000000625 -0.000000913 -0.000000522 21 6 0.000000199 -0.000001435 -0.000000637 22 6 0.000000349 -0.000000835 -0.000000470 23 6 0.000001020 0.000000142 -0.000000113 24 6 0.000001312 0.000000705 -0.000000161 25 6 0.000001254 0.000000149 -0.000000287 26 6 0.000000050 0.000000371 0.000000073 27 6 0.000000410 0.000001501 0.000000593 28 6 0.000000605 0.000001820 0.000000563 29 6 0.000000046 0.000001210 0.000000445 30 6 -0.000000474 0.000000077 0.000000213 31 6 -0.000000366 -0.000000359 0.000000004 32 1 -0.000002798 0.000002963 0.000002028 33 1 -0.000002562 0.000000816 0.000001024 34 1 0.000000570 0.000000623 0.000000033 35 1 0.000000154 -0.000001717 -0.000000710 36 1 0.000000058 -0.000003302 -0.000001362 37 1 -0.000000258 -0.000002222 -0.000000854 38 1 0.000000061 -0.000001255 -0.000000540 39 1 0.000001833 0.000001524 0.000000120 40 1 0.000001511 0.000000542 -0.000000202 41 1 0.000000863 0.000002056 0.000000614 42 1 0.000000132 0.000001503 0.000000575 43 1 -0.000000837 -0.000000462 0.000000034 44 1 -0.000001841 -0.000000932 0.000000150 45 1 -0.000001497 -0.000000543 0.000000168 46 1 0.000002259 -0.000000188 -0.000000718 47 1 0.000002303 -0.000001623 -0.000001325 48 1 0.000001965 -0.000000635 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000080 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= -1.36D-11 DEPred=-4.76D-11 R= 2.86D-01 Trust test= 2.86D-01 RLast= 7.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00219 0.00340 0.00460 0.00614 0.00741 Eigenvalues --- 0.00807 0.01005 0.01145 0.01580 0.01671 Eigenvalues --- 0.01800 0.01882 0.01968 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02166 0.02186 0.02205 Eigenvalues --- 0.02210 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02268 0.02282 0.02307 0.02427 0.02477 Eigenvalues --- 0.02504 0.03177 0.03594 0.04518 0.04774 Eigenvalues --- 0.05120 0.05362 0.05532 0.05581 0.05626 Eigenvalues --- 0.05688 0.06072 0.06829 0.07179 0.08067 Eigenvalues --- 0.08425 0.08918 0.08978 0.09548 0.12890 Eigenvalues --- 0.14736 0.15502 0.15809 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17749 0.18231 Eigenvalues --- 0.19335 0.20571 0.21641 0.21982 0.22243 Eigenvalues --- 0.22737 0.22897 0.23115 0.23641 0.23874 Eigenvalues --- 0.24384 0.24551 0.24720 0.24965 0.25032 Eigenvalues --- 0.25177 0.25326 0.25964 0.26549 0.28633 Eigenvalues --- 0.29333 0.30289 0.30858 0.30984 0.32610 Eigenvalues --- 0.33451 0.34172 0.34507 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35461 Eigenvalues --- 0.35489 0.35513 0.35558 0.35596 0.35780 Eigenvalues --- 0.35975 0.36029 0.36169 0.37520 0.38374 Eigenvalues --- 0.38829 0.39595 0.41092 0.42533 0.42921 Eigenvalues --- 0.43624 0.43737 0.45648 0.45796 0.45904 Eigenvalues --- 0.46768 0.47198 0.47538 0.47629 0.48034 Eigenvalues --- 0.48164 0.49776 0.50743 0.52047 0.53481 Eigenvalues --- 0.54122 0.54849 0.56049 0.60347 0.62881 Eigenvalues --- 0.66836 0.72430 1.30230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.35074880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18705067D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 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0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.271792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947540 6.664977 2 9 0 -2.011438 10.803157 2.889707 3 9 0 2.350531 9.529336 -0.057312 4 8 0 1.107022 8.410688 4.442317 5 7 0 1.134132 11.170777 5.057475 6 7 0 2.182754 10.901527 5.860796 7 7 0 2.701590 12.555786 4.412617 8 7 0 -0.483077 7.355950 6.490681 9 7 0 3.712702 4.224887 12.039287 10 6 0 3.095454 11.756197 5.439165 11 6 0 1.462061 12.153111 4.199052 12 6 0 -0.086760 10.392974 5.137944 13 6 0 -0.044988 9.172825 4.182740 14 6 0 -1.330252 8.307987 4.366147 15 6 0 -1.303600 7.079404 3.446993 16 6 0 -1.463267 7.860871 5.798778 17 6 0 -2.194696 7.255984 8.035860 18 6 0 -0.876003 7.013154 7.769686 19 6 0 2.938083 4.698196 11.320440 20 6 0 0.107470 6.424422 8.696816 21 6 0 -0.142988 6.371980 10.074298 22 6 0 0.779609 5.803762 10.938388 23 6 0 1.975765 5.285694 10.427633 24 6 0 2.242394 5.340178 9.055292 25 6 0 1.310162 5.907486 8.199258 26 6 0 0.061125 9.664452 2.744143 27 6 0 1.175345 9.353117 1.965875 28 6 0 1.265919 9.842404 0.671864 29 6 0 0.286744 10.640926 0.103435 30 6 0 -0.829752 10.957563 0.870868 31 6 0 -0.920161 10.467486 2.162847 32 1 0 4.075908 11.809002 5.890735 33 1 0 0.774328 12.537259 3.458019 34 1 0 0.973659 7.975166 5.303823 35 1 0 -2.195496 8.928288 4.118792 36 1 0 -2.751207 7.051496 8.938422 37 1 0 -1.057075 6.792536 10.479360 38 1 0 0.584406 5.766296 12.004023 39 1 0 3.171374 4.937411 8.667822 40 1 0 1.505794 5.947175 7.133992 41 1 0 1.965638 8.736295 2.373695 42 1 0 0.400124 11.002527 -0.911411 43 1 0 -1.629011 11.578377 0.483636 44 1 0 -0.935050 11.038173 4.903730 45 1 0 -0.171285 10.052961 6.171622 46 1 0 -0.415685 6.478949 3.655587 47 1 0 -2.191479 6.465241 3.611225 48 1 0 -1.283137 7.386036 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828331 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660494 4.226027 4.800453 0.000000 5 N 5.455292 3.837834 5.507722 2.827939 0.000000 6 N 5.987657 5.140846 6.077422 3.061626 1.348120 7 N 7.641805 5.253912 5.409520 4.441324 2.188839 8 N 2.555507 5.214032 7.458495 2.799408 4.384330 9 N 9.343822 12.639392 13.278569 9.056735 10.180379 10 C 7.260437 5.786914 5.977046 4.017461 2.082112 11 C 6.584012 3.949931 5.078406 3.767089 1.345143 12 C 4.072470 2.987843 5.803184 2.416293 1.449838 13 C 4.022176 2.863013 4.882996 1.405475 2.479374 14 C 2.842634 2.978215 5.882758 2.440626 3.840141 15 C 3.723285 3.831180 5.624499 2.928154 5.027476 16 C 1.734116 4.173756 7.184888 2.957816 4.272176 17 C 1.716956 6.252913 9.556498 5.014802 5.939484 18 C 2.539531 6.282319 8.831964 4.117873 5.355610 19 C 8.188707 11.525865 12.374909 8.027699 9.185492 20 C 3.984514 7.575329 9.555447 4.800534 6.068502 21 C 4.696659 8.645507 10.901195 6.118666 7.058895 22 C 6.071681 9.877508 11.715508 7.007297 7.969672 23 C 6.755360 10.156796 11.317377 6.807665 8.011313 24 C 6.293535 9.271120 10.029970 5.656557 7.155883 25 C 4.977567 7.949337 9.075853 4.519059 6.132211 26 C 5.240836 2.369253 3.620467 2.355763 2.961733 27 C 6.417438 3.621003 2.346359 2.650586 3.586583 28 C 7.575757 4.072216 1.343909 4.036258 4.584269 29 C 7.801879 3.615422 2.349614 4.946991 5.053842 30 C 6.868980 2.344340 3.607707 4.795093 4.629252 31 C 5.549116 1.353472 4.062838 3.679113 3.618509 32 H 8.065808 6.861026 6.599475 4.739275 3.123412 33 H 6.731871 3.330252 4.887695 4.255362 2.134242 34 H 4.165474 4.768259 5.749172 0.974504 3.209107 35 H 2.834442 2.249369 6.202215 3.358453 4.122657 36 H 2.452820 7.156059 10.634409 6.078512 6.864844 37 H 4.417725 8.637056 11.407161 6.614199 7.305287 38 H 6.771091 10.732154 12.757565 8.027785 8.818454 39 H 7.120633 9.729087 9.893813 5.846375 7.485975 40 H 4.918536 7.346118 8.078386 3.670563 5.633478 41 H 6.582491 4.511687 2.585895 2.263280 3.717631 42 H 8.834338 4.505982 2.589182 5.989969 6.016201 43 H 7.291887 2.556637 4.508652 5.761188 5.359207 44 H 4.094726 2.295677 6.138695 3.359559 2.079119 45 H 3.531309 3.836656 6.740427 2.705850 2.048157 46 H 4.207404 4.672449 5.544586 2.582479 5.136192 47 H 3.481082 4.401195 6.593686 3.918621 5.940824 48 H 4.619251 3.528187 4.881584 3.307364 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441952 0.000000 9 N 9.224533 11.339855 7.628575 0.000000 10 C 1.319566 1.359512 5.768340 10.033107 0.000000 11 C 2.201648 1.320678 5.661085 11.375035 2.088874 12 C 2.435536 3.602603 3.348205 10.005486 3.474997 13 C 3.281328 4.363595 2.969772 10.016369 4.256147 14 C 4.615369 5.856765 2.477442 10.048889 5.712127 15 C 5.708741 6.853082 3.164454 10.350801 6.722560 16 C 4.747937 6.427263 1.301709 8.885662 6.007065 17 C 6.097783 8.073995 2.308075 7.753214 7.414879 18 C 5.302764 7.402017 1.381215 6.860040 6.610617 19 C 8.298165 10.464973 6.488033 1.157928 9.188555 20 C 5.691597 7.916909 2.466481 5.385885 6.925905 21 C 6.609045 8.853570 3.731779 4.830894 7.807801 22 C 7.330619 9.584859 4.877066 3.508256 8.428291 23 C 7.241300 9.463692 5.082466 2.596092 8.246570 24 C 6.413810 8.592455 4.250737 3.508548 7.414134 25 C 5.583034 7.776542 2.869319 4.832097 6.709158 26 C 3.968021 4.256251 4.434172 11.372009 4.565708 27 C 4.310784 4.309647 5.216599 11.584928 4.639543 28 C 5.374694 4.839093 6.565064 12.913619 5.453160 29 C 6.067122 5.297850 7.223614 13.977386 6.132104 30 C 5.829040 5.250588 6.683868 13.809287 6.075722 31 C 4.846782 4.747582 5.348162 12.568911 5.340430 32 H 2.099629 2.152039 6.401090 9.770128 1.080738 33 H 3.229956 2.150799 6.133846 12.303159 3.150019 34 H 3.214921 4.976150 1.978419 8.181285 4.337802 35 H 5.108554 6.101354 3.321216 10.943629 6.142850 36 H 6.974131 8.972910 3.350902 7.706309 8.280246 37 H 6.979358 9.173221 4.068965 5.637106 8.202744 38 H 8.164836 10.402359 5.836391 3.487609 9.234806 39 H 6.665392 8.738828 4.893291 3.488194 7.544921 40 H 5.159933 7.246347 2.520735 5.647888 6.256532 41 H 4.110382 4.391736 4.985090 10.808732 4.448977 42 H 7.003624 6.004550 8.298706 14.987667 6.939930 43 H 6.625823 5.928433 7.431463 14.701727 6.849048 44 H 3.264253 3.971082 4.035029 10.905899 4.128827 45 H 2.521542 4.196622 2.733657 9.136810 3.756207 46 H 5.583370 6.871568 2.968405 9.613053 6.584724 47 H 6.623829 7.853603 3.464572 10.531418 7.699820 48 H 6.029623 6.830793 4.169451 11.308841 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956860 2.518793 1.506664 2.483360 17 C 7.216288 4.762564 4.810619 3.914175 4.677920 18 C 6.680953 4.355704 4.268600 3.669742 4.344295 19 C 10.414824 8.933276 8.936877 8.922525 9.254901 20 C 7.408285 5.334107 5.287140 4.936553 5.475469 21 C 8.397391 6.367036 6.524170 6.143346 6.765253 22 C 9.284322 7.446920 7.594032 7.342820 7.879595 23 C 9.285501 7.636696 7.628362 7.536949 7.918394 24 C 8.402859 6.804507 6.607803 6.599982 6.859446 25 C 7.418393 5.607373 5.350821 5.237072 5.548799 26 C 3.205122 2.506571 1.523982 2.531171 3.006484 27 C 3.592945 3.568786 2.536968 3.623757 3.675411 28 C 4.221243 4.698802 3.806976 4.768886 4.683796 29 C 4.521300 5.054431 4.348115 5.121328 5.137413 30 C 4.214090 4.367921 3.843129 4.414491 4.679857 31 C 3.558432 3.090519 2.553829 3.112257 3.643509 32 H 3.132476 4.460901 5.181550 6.618764 7.568360 33 H 1.081515 2.856848 3.537784 4.810477 5.840041 34 H 4.349055 2.645336 1.931024 2.509584 3.071826 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138780 5.719125 5.868575 4.950109 5.679097 37 H 8.632734 6.514245 6.807167 6.304173 7.042532 38 H 10.123204 8.306603 8.554124 8.274252 8.860676 39 H 8.657828 7.269020 6.956988 7.080242 7.202124 40 H 6.865088 5.126945 4.638926 4.612760 4.771646 41 H 3.906425 3.820733 2.739675 3.875075 3.819054 42 H 5.344940 6.099451 5.431050 6.173117 6.106493 43 H 4.867172 5.044433 4.688196 5.085136 5.397049 44 H 2.736019 1.091208 2.188964 2.810533 4.234355 45 H 3.312021 1.091441 2.178587 2.765480 4.189007 46 H 6.001450 4.198234 2.769887 2.164881 1.091995 47 H 6.785702 4.710392 3.502151 2.169639 1.092015 48 H 5.788087 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454998 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758791 10.319567 6.777482 27 C 4.886739 7.252576 6.585414 10.596387 7.417761 28 C 6.136789 8.537791 7.935463 11.943667 8.799117 29 C 6.574814 8.974339 8.560615 12.967916 9.573780 30 C 5.854497 8.179356 7.946961 12.750286 9.092481 31 C 4.506595 6.813991 6.585666 11.490529 7.752106 32 H 6.802842 8.040647 7.145071 9.018863 7.253709 33 H 5.688110 7.593655 7.199292 11.311516 8.078147 34 H 2.489308 4.244965 3.229118 7.127214 3.829817 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818110 2.734896 2.724664 4.588568 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673579 3.405811 40 H 3.776288 4.027403 2.685773 4.597580 2.150696 41 H 4.924932 7.180516 6.337259 9.863880 6.984225 42 H 7.639952 10.041082 9.638726 13.992998 10.647193 43 H 6.488302 8.720045 8.631038 13.624667 9.850632 44 H 3.342959 5.069704 4.941454 9.816855 6.063089 45 H 2.571671 3.923347 3.505833 8.053074 4.429515 46 H 2.756883 4.791185 4.174096 8.553876 5.068595 47 H 2.695081 4.494739 4.395847 9.426921 5.581225 48 H 3.437678 5.711749 5.399166 10.229295 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038234 9.086628 9.048502 7.955368 6.740413 27 C 8.739091 9.657149 9.422630 8.215967 7.123595 28 C 10.121000 11.043036 10.790853 9.565846 8.493951 29 C 10.854800 11.875912 11.752462 10.585757 9.433726 30 C 10.305452 11.423952 11.461796 10.391241 9.153568 31 C 8.942496 10.082146 10.175659 9.154061 7.887090 32 H 8.053725 8.509248 8.218734 7.431142 6.914225 33 H 9.089955 10.064588 10.129371 9.234860 8.168252 34 H 5.155050 6.041604 5.872896 4.756718 3.573804 35 H 6.798202 8.069746 8.394604 7.545756 6.169691 36 H 2.924853 4.245393 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326798 9.130191 8.762001 7.500263 6.509146 42 H 11.934100 12.945613 12.796044 11.609966 10.478163 43 H 11.013430 12.183985 12.307532 11.286106 10.016415 44 H 7.009672 8.170448 8.489839 7.732966 6.498110 45 H 5.364821 6.456156 6.741682 6.029238 4.846747 46 H 6.425392 7.411059 7.280350 6.125275 4.893880 47 H 6.780584 7.934244 8.075931 7.110756 5.798501 48 H 7.825677 8.926519 8.915925 7.805352 6.523526 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533410 5.463439 6.245011 7.015341 7.070327 33 H 3.044880 3.539218 3.907245 3.884205 3.429557 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742980 4.022201 4.969741 5.021727 4.065984 36 H 7.287376 8.326565 9.605335 10.008505 9.167049 37 H 8.326576 9.166226 10.530194 11.147905 10.474839 38 H 10.060558 10.676090 12.062211 12.863694 12.365121 39 H 8.191981 8.270350 9.572098 10.686436 10.632203 40 H 5.930935 6.198312 7.549136 8.540850 8.353771 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990511 4.917603 4.969248 4.035042 45 H 3.457249 4.471186 5.688342 6.113787 5.417553 46 H 3.347463 3.694231 4.800336 5.516634 5.290000 47 H 4.007618 4.731015 5.656737 5.990203 5.435514 48 H 2.667858 3.178204 3.938758 4.281078 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966559 4.925384 0.000000 35 H 2.796665 7.125224 4.720291 3.515151 0.000000 36 H 7.805776 8.861815 8.518088 5.285652 5.201923 37 H 9.093316 8.518681 9.255005 5.684073 6.805459 38 H 11.009707 9.277778 10.904870 7.065643 8.938843 39 H 9.467687 7.466536 9.520796 5.037301 8.088515 40 H 7.143581 6.520137 7.581360 2.783062 5.628323 41 H 3.371842 5.124875 4.128233 3.185747 4.516333 42 H 3.388286 7.773736 4.646218 6.937073 6.028487 43 H 2.134549 7.863588 3.942391 6.556769 4.534120 44 H 2.799704 5.165081 2.694311 3.631151 2.580013 45 H 4.099137 4.604479 3.798626 2.526105 3.094581 46 H 4.288496 7.319820 6.177239 2.624047 3.062932 47 H 4.442073 8.545881 6.759355 3.893951 2.514804 48 H 3.111715 7.776597 5.647137 3.725486 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866612 10.172114 7.449923 5.536341 42 H 11.070716 12.230990 13.937737 11.671639 9.565960 43 H 9.655848 11.097112 13.091937 11.581323 9.260922 44 H 5.955734 7.009136 8.973048 8.261381 6.070425 45 H 4.829076 5.474633 7.277600 6.601003 4.538307 46 H 5.804380 6.861020 8.438272 6.353411 4.009260 47 H 5.388508 6.968879 8.867531 7.527525 5.133040 48 H 6.710704 8.105460 9.918225 8.070863 5.680697 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484832 5.966559 4.506732 0.000000 45 H 4.552395 7.169208 6.066717 1.778070 0.000000 46 H 3.522720 6.479643 6.126794 4.755432 4.377639 47 H 4.895997 6.910688 6.020162 4.915373 4.848562 48 H 3.518291 5.183628 4.622043 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925117434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000011 0.000010 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1358 717. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2246 204. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000090 -0.000002919 -0.000001255 2 9 -0.000000901 -0.000001369 -0.000000283 3 9 0.000001122 0.000002855 0.000000817 4 8 0.000000465 0.000000760 0.000000203 5 7 -0.000001727 0.000000912 0.000000829 6 7 -0.000002112 0.000001216 0.000000941 7 7 -0.000002836 0.000002176 0.000001606 8 7 0.000000474 -0.000000908 -0.000000477 9 7 0.000001236 0.000001285 0.000000136 10 6 -0.000002740 0.000002324 0.000001884 11 6 -0.000002650 0.000001124 0.000001293 12 6 -0.000001655 -0.000000360 0.000000382 13 6 -0.000000074 0.000000127 -0.000000135 14 6 0.000000467 -0.000001198 -0.000000607 15 6 0.000001975 -0.000000772 -0.000000798 16 6 0.000000548 -0.000001516 -0.000000788 17 6 0.000000160 -0.000002695 -0.000001214 18 6 0.000000496 -0.000001548 -0.000000664 19 6 0.000001334 0.000000645 0.000000158 20 6 0.000000677 -0.000000952 -0.000000557 21 6 0.000000213 -0.000001435 -0.000000710 22 6 0.000000324 -0.000000875 -0.000000460 23 6 0.000000867 0.000000271 -0.000000309 24 6 0.000001466 0.000000711 -0.000000060 25 6 0.000001057 0.000000233 -0.000000255 26 6 -0.000000111 0.000000451 0.000000255 27 6 0.000000552 0.000001487 0.000000374 28 6 0.000000424 0.000001848 0.000000824 29 6 0.000000097 0.000001193 0.000000410 30 6 -0.000000427 0.000000121 0.000000134 31 6 -0.000000497 -0.000000237 0.000000197 32 1 -0.000002795 0.000002950 0.000001964 33 1 -0.000002568 0.000000751 0.000001044 34 1 0.000000465 0.000000568 0.000000144 35 1 0.000000104 -0.000001725 -0.000000779 36 1 0.000000028 -0.000003266 -0.000001373 37 1 -0.000000279 -0.000002294 -0.000000864 38 1 0.000000050 -0.000001303 -0.000000540 39 1 0.000001832 0.000001588 0.000000138 40 1 0.000001544 0.000000578 -0.000000184 41 1 0.000000852 0.000002020 0.000000545 42 1 0.000000097 0.000001499 0.000000583 43 1 -0.000000793 -0.000000465 0.000000013 44 1 -0.000001854 -0.000000881 0.000000088 45 1 -0.000001430 -0.000000527 0.000000182 46 1 0.000002245 -0.000000203 -0.000000736 47 1 0.000002258 -0.000001641 -0.000001302 48 1 0.000001932 -0.000000601 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003266 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000056 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= 9.55D-12 DEPred=-2.27D-11 R=-4.20D-01 Trust test=-4.20D-01 RLast= 6.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00219 0.00340 0.00460 0.00614 0.00741 Eigenvalues --- 0.00807 0.01005 0.01145 0.01580 0.01671 Eigenvalues --- 0.01800 0.01882 0.01968 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02166 0.02186 0.02205 Eigenvalues --- 0.02210 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02268 0.02282 0.02307 0.02427 0.02477 Eigenvalues --- 0.02504 0.03177 0.03594 0.04518 0.04774 Eigenvalues --- 0.05120 0.05362 0.05532 0.05581 0.05626 Eigenvalues --- 0.05688 0.06072 0.06829 0.07179 0.08067 Eigenvalues --- 0.08425 0.08918 0.08978 0.09548 0.12890 Eigenvalues --- 0.14736 0.15502 0.15809 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17749 0.18231 Eigenvalues --- 0.19335 0.20571 0.21641 0.21982 0.22243 Eigenvalues --- 0.22737 0.22897 0.23115 0.23641 0.23874 Eigenvalues --- 0.24384 0.24551 0.24720 0.24965 0.25032 Eigenvalues --- 0.25177 0.25326 0.25964 0.26549 0.28633 Eigenvalues --- 0.29333 0.30289 0.30858 0.30984 0.32610 Eigenvalues --- 0.33451 0.34172 0.34507 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35461 Eigenvalues --- 0.35489 0.35513 0.35558 0.35596 0.35780 Eigenvalues --- 0.35975 0.36029 0.36169 0.37520 0.38374 Eigenvalues --- 0.38829 0.39595 0.41092 0.42533 0.42921 Eigenvalues --- 0.43624 0.43737 0.45648 0.45796 0.45904 Eigenvalues --- 0.46768 0.47198 0.47538 0.47629 0.48034 Eigenvalues --- 0.48164 0.49776 0.50743 0.52047 0.53481 Eigenvalues --- 0.54122 0.54849 0.56049 0.60347 0.62881 Eigenvalues --- 0.66836 0.72430 1.30230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.58954016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18705066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.320421D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947532 6.664973 2 9 0 -2.011434 10.803166 2.889714 3 9 0 2.350519 9.529329 -0.057320 4 8 0 1.107022 8.410684 4.442313 5 7 0 1.134139 11.170772 5.057474 6 7 0 2.182762 10.901518 5.860792 7 7 0 2.701599 12.555779 4.412616 8 7 0 -0.483077 7.355951 6.490681 9 7 0 3.712704 4.224904 12.039297 10 6 0 3.095463 11.756188 5.439162 11 6 0 1.462069 12.153106 4.199051 12 6 0 -0.086755 10.392972 5.137945 13 6 0 -0.044987 9.172824 4.182739 14 6 0 -1.330253 8.307989 4.366148 15 6 0 -1.303604 7.079407 3.446991 16 6 0 -1.463267 7.860870 5.798778 17 6 0 -2.194699 7.255974 8.035856 18 6 0 -0.876005 7.013149 7.769684 19 6 0 2.938084 4.698208 11.320447 20 6 0 0.107469 6.424421 8.696817 21 6 0 -0.142998 6.371965 10.074296 22 6 0 0.779599 5.803751 10.938388 23 6 0 1.975765 5.285702 10.427638 24 6 0 2.242403 5.340199 9.055299 25 6 0 1.310170 5.907502 8.199262 26 6 0 0.061124 9.664453 2.744142 27 6 0 1.175339 9.353113 1.965871 28 6 0 1.265912 9.842402 0.671860 29 6 0 0.286739 10.640929 0.103435 30 6 0 -0.829754 10.957570 0.870872 31 6 0 -0.920160 10.467492 2.162851 32 1 0 4.075918 11.808990 5.890731 33 1 0 0.774336 12.537255 3.458019 34 1 0 0.973659 7.975164 5.303820 35 1 0 -2.195496 8.928291 4.118794 36 1 0 -2.751212 7.051482 8.938416 37 1 0 -1.057093 6.792506 10.479356 38 1 0 0.584390 5.766275 12.004021 39 1 0 3.171391 4.937446 8.667832 40 1 0 1.505809 5.947202 7.133998 41 1 0 1.965631 8.736287 2.373687 42 1 0 0.400117 11.002530 -0.911411 43 1 0 -1.629011 11.578388 0.483643 44 1 0 -0.935043 11.038174 4.903733 45 1 0 -0.171278 10.052959 6.171623 46 1 0 -0.415688 6.478951 3.655581 47 1 0 -2.191482 6.465244 3.611226 48 1 0 -1.283145 7.386041 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226026 4.800454 0.000000 5 N 5.455300 3.837831 5.507725 2.827939 0.000000 6 N 5.987665 5.140843 6.077426 3.061626 1.348120 7 N 7.641814 5.253909 5.409527 4.441325 2.188839 8 N 2.555507 5.214032 7.458496 2.799408 4.384328 9 N 9.343823 12.639389 13.278577 9.056737 10.180370 10 C 7.260445 5.786911 5.977053 4.017462 2.082112 11 C 6.584020 3.949928 5.078411 3.767089 1.345142 12 C 4.072478 2.987840 5.803186 2.416293 1.449838 13 C 4.022179 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882756 2.440626 3.840141 15 C 3.723280 3.831182 5.624494 2.928153 5.027475 16 C 1.734116 4.173756 7.184887 2.957816 4.272177 17 C 1.716956 6.252914 9.556498 5.014804 5.939492 18 C 2.539531 6.282319 8.831966 4.117875 5.355613 19 C 8.188708 11.525862 12.374916 8.027701 9.185485 20 C 3.984514 7.575328 9.555451 4.800536 6.068502 21 C 4.696658 8.645509 10.901203 6.118673 7.058905 22 C 6.071681 9.877508 11.715517 7.007303 7.969678 23 C 6.755360 10.156794 11.317383 6.807667 8.011307 24 C 6.293536 9.271115 10.029971 5.656554 7.155867 25 C 4.977568 7.949332 9.075853 4.519055 6.132196 26 C 5.240837 2.369252 3.620467 2.355764 2.961732 27 C 6.417437 3.621003 2.346359 2.650587 3.586584 28 C 7.575756 4.072216 1.343909 4.036258 4.584271 29 C 7.801879 3.615422 2.349614 4.946991 5.053842 30 C 6.868981 2.344340 3.607707 4.795093 4.629251 31 C 5.549118 1.353472 4.062838 3.679113 3.618506 32 H 8.065817 6.861023 6.599483 4.739277 3.123412 33 H 6.731878 3.330248 4.887697 4.255361 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209104 35 H 2.834441 2.249371 6.202212 3.358453 4.122658 36 H 2.452820 7.156060 10.634410 6.078515 6.864854 37 H 4.417723 8.637061 11.407171 6.614210 7.305307 38 H 6.771090 10.732156 12.757576 8.027794 8.818466 39 H 7.120635 9.729080 9.893811 5.846367 7.485949 40 H 4.918538 7.346110 8.078381 3.670551 5.633452 41 H 6.582491 4.511688 2.585895 2.263282 3.717635 42 H 8.834337 4.505982 2.589182 5.989970 6.016201 43 H 7.291888 2.556638 4.508652 5.761188 5.359205 44 H 4.094735 2.295674 6.138696 3.359560 2.079119 45 H 3.531319 3.836653 6.740429 2.705850 2.048157 46 H 4.207402 4.672450 5.544578 2.582477 5.136190 47 H 3.481073 4.401200 6.593681 3.918619 5.940823 48 H 4.619245 3.528190 4.881580 3.307365 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480458 6.441951 0.000000 9 N 9.224523 11.339845 7.628576 0.000000 10 C 1.319566 1.359512 5.768338 10.033095 0.000000 11 C 2.201648 1.320678 5.661083 11.375025 2.088874 12 C 2.435536 3.602604 3.348203 10.005479 3.474997 13 C 3.281328 4.363595 2.969772 10.016369 4.256148 14 C 4.615369 5.856766 2.477443 10.048891 5.712127 15 C 5.708740 6.853081 3.164457 10.350809 6.722560 16 C 4.747938 6.427264 1.301709 8.885663 6.007066 17 C 6.097791 8.074004 2.308075 7.753214 7.414888 18 C 5.302767 7.402020 1.381215 6.860040 6.610621 19 C 8.298156 10.464964 6.488034 1.157928 9.188545 20 C 5.691597 7.916908 2.466481 5.385886 6.925905 21 C 6.609056 8.853582 3.731780 4.830894 7.807813 22 C 7.330626 9.584867 4.877066 3.508256 8.428298 23 C 7.241292 9.463685 5.082466 2.596092 8.246563 24 C 6.413789 8.592436 4.250737 3.508548 7.414112 25 C 5.583015 7.776525 2.869319 4.832098 6.709139 26 C 3.968020 4.256251 4.434173 11.372010 4.565709 27 C 4.310786 4.309651 5.216600 11.584933 4.639547 28 C 5.374696 4.839097 6.565065 12.913624 5.453165 29 C 6.067123 5.297852 7.223615 13.977389 6.132106 30 C 5.829039 5.250587 6.683868 13.809287 6.075721 31 C 4.846780 4.747580 5.348163 12.568911 5.340429 32 H 2.099629 2.152039 6.401089 9.770115 1.080738 33 H 3.229956 2.150799 6.133844 12.303150 3.150019 34 H 3.214918 4.976148 1.978420 8.181287 4.337800 35 H 5.108554 6.101355 3.321217 10.943630 6.142851 36 H 6.974141 8.972920 3.350902 7.706310 8.280256 37 H 6.979381 9.173244 4.068967 5.637106 8.202768 38 H 8.164850 10.402374 5.836393 3.487609 9.234821 39 H 6.665359 8.738797 4.893290 3.488196 7.544886 40 H 5.159900 7.246318 2.520734 5.647889 6.256500 41 H 4.110387 4.391742 4.985092 10.808739 4.448984 42 H 7.003625 6.004553 8.298707 14.987671 6.939933 43 H 6.625821 5.928431 7.431463 14.701727 6.849046 44 H 3.264253 3.971081 4.035028 10.905892 4.128827 45 H 2.521542 4.196622 2.733655 9.136801 3.756206 46 H 5.583368 6.871565 2.968410 9.613066 6.584722 47 H 6.623827 7.853603 3.464573 10.531425 7.699820 48 H 6.029623 6.830794 4.169454 11.308851 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827260 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518793 1.506664 2.483359 17 C 7.216296 4.762570 4.810622 3.914175 4.677917 18 C 6.680956 4.355706 4.268602 3.669743 4.344296 19 C 10.414816 8.933271 8.936877 8.922527 9.254908 20 C 7.408284 5.334107 5.287141 4.936554 5.475473 21 C 8.397401 6.367042 6.524175 6.143348 6.765253 22 C 9.284328 7.446923 7.594037 7.342822 7.879598 23 C 9.285495 7.636691 7.628363 7.536951 7.918400 24 C 8.402843 6.804495 6.607799 6.599983 6.859455 25 C 7.418378 5.607362 5.350816 5.237073 5.548807 26 C 3.205121 2.506571 1.523981 2.531171 3.006483 27 C 3.592947 3.568787 2.536968 3.623756 3.675407 28 C 4.221245 4.698803 3.806976 4.768884 4.683792 29 C 4.521300 5.054431 4.348115 5.121327 5.137412 30 C 4.214088 4.367920 3.843129 4.414491 4.679858 31 C 3.558430 3.090517 2.553829 3.112258 3.643510 32 H 3.132476 4.460901 5.181551 6.618765 7.568360 33 H 1.081515 2.856847 3.537782 4.810476 5.840039 34 H 4.349053 2.645334 1.931024 2.509584 3.071827 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138789 5.719132 5.868578 4.950109 5.679093 37 H 8.632753 6.514260 6.807176 6.304175 7.042530 38 H 10.123216 8.306610 8.554130 8.274254 8.860677 39 H 8.657802 7.269002 6.956980 7.080243 7.202135 40 H 6.865062 5.126926 4.638916 4.612761 4.771657 41 H 3.906429 3.820735 2.739676 3.875073 3.819048 42 H 5.344941 6.099451 5.431050 6.173116 6.106491 43 H 4.867169 5.044432 4.688196 5.085136 5.397050 44 H 2.736018 1.091208 2.188964 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001447 4.198233 2.769886 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239787 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319568 6.777484 27 C 4.886738 7.252577 6.585416 10.596391 7.417764 28 C 6.136788 8.537791 7.935464 11.943672 8.799120 29 C 6.574814 8.974339 8.560616 12.967919 9.573782 30 C 5.854497 8.179357 7.946962 12.750287 9.092482 31 C 4.506596 6.813992 6.585667 11.490529 7.752106 32 H 6.802843 8.040656 7.145075 9.018852 7.253709 33 H 5.688110 7.593661 7.199294 11.311508 8.078147 34 H 2.489308 4.244967 3.229120 7.127215 3.829819 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734893 2.724664 4.588568 2.160819 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776289 4.027405 2.685774 4.597580 2.150696 41 H 4.924931 7.180518 6.337262 9.863886 6.984229 42 H 7.639951 10.041083 9.638727 13.993002 10.647195 43 H 6.488303 8.720045 8.631039 13.624667 9.850633 44 H 3.342961 5.069711 4.941457 9.816848 6.063088 45 H 2.571673 3.923356 3.505836 8.053066 4.429514 46 H 2.756884 4.791185 4.174099 8.553888 5.068601 47 H 2.695079 4.494732 4.395845 9.426927 5.581225 48 H 3.437677 5.711745 5.399167 10.229304 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086633 9.048503 7.955366 6.740410 27 C 8.739098 9.657156 9.422633 8.215966 7.123594 28 C 10.121006 11.043043 10.790857 9.565846 8.493950 29 C 10.854806 11.875918 11.752465 10.585756 9.433725 30 C 10.305456 11.423955 11.461797 10.391239 9.153565 31 C 8.942499 10.082148 10.175659 9.154058 7.887087 32 H 8.053739 8.509257 8.218726 7.431118 6.914205 33 H 9.089963 10.064593 10.129365 9.234845 8.168239 34 H 5.155057 6.041610 5.872898 4.756715 3.573800 35 H 6.798203 8.069747 8.394604 7.545756 6.169691 36 H 2.924851 4.245392 5.261186 5.279995 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130200 8.762007 7.500263 6.509146 42 H 11.934105 12.945619 12.796047 11.609966 10.478162 43 H 11.013433 12.183987 12.307532 11.286103 10.016412 44 H 7.009677 8.170450 8.489833 7.732955 6.498099 45 H 5.364828 6.456159 6.741676 6.029224 4.846733 46 H 6.425396 7.411065 7.280360 6.125288 4.893892 47 H 6.780580 7.934243 8.075936 7.110766 5.798510 48 H 7.825678 8.926522 8.915932 7.805363 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533410 5.463444 6.245016 7.015343 7.070326 33 H 3.044878 3.539218 3.907245 3.884203 3.429553 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065984 36 H 7.287378 8.326566 9.605336 10.008505 9.167049 37 H 8.326585 9.166237 10.530204 11.147914 10.474846 38 H 10.060564 10.676100 12.062221 12.863701 12.365127 39 H 8.191975 8.270346 9.572095 10.686432 10.632198 40 H 5.930928 6.198306 7.549131 8.540845 8.353765 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969247 4.035040 45 H 3.457249 4.471187 5.688343 6.113787 5.417552 46 H 3.347461 3.694225 4.800331 5.516630 5.289998 47 H 4.007618 4.731012 5.656734 5.990202 5.435516 48 H 2.667858 3.178201 3.938755 4.281077 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966558 4.925381 0.000000 35 H 2.796665 7.125224 4.720291 3.515151 0.000000 36 H 7.805777 8.861827 8.518095 5.285655 5.201922 37 H 9.093323 8.518708 9.255022 5.684083 6.805460 38 H 11.009712 9.277796 10.904880 7.065650 8.938843 39 H 9.467681 7.466497 9.520773 5.037294 8.088515 40 H 7.143575 6.520103 7.581337 2.783050 5.628323 41 H 3.371842 5.124882 4.128234 3.185749 4.516331 42 H 3.388286 7.773740 4.646217 6.937074 6.028486 43 H 2.134549 7.863586 3.942387 6.556769 4.534120 44 H 2.799702 5.165080 2.694311 3.631150 2.580015 45 H 4.099136 4.604478 3.798626 2.526103 3.094583 46 H 4.288496 7.319818 6.177235 2.624049 3.062932 47 H 4.442076 8.545880 6.759354 3.893951 2.514805 48 H 3.111717 7.776599 5.647135 3.725489 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294409 4.960135 4.302289 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257291 8.866623 10.172126 7.449920 5.536334 42 H 11.070716 12.230999 13.937744 11.671637 9.565956 43 H 9.655849 11.097118 13.091941 11.581318 9.260917 44 H 5.955741 7.009149 8.973054 8.261364 6.070408 45 H 4.829086 5.474649 7.277607 6.600982 4.538285 46 H 5.804379 6.861021 8.438277 6.353427 4.009276 47 H 5.388500 6.968870 8.867527 7.527539 5.133055 48 H 6.710699 8.105459 9.918228 8.070876 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506730 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522712 6.479639 6.126794 4.755431 4.377640 47 H 4.895991 6.910687 6.020165 4.915374 4.848562 48 H 3.518287 5.183627 4.622044 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924332704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000005 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2262 859. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1617 1398. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.29D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000064 -0.000002949 -0.000001253 2 9 -0.000001038 -0.000001294 -0.000000219 3 9 0.000001045 0.000002902 0.000000907 4 8 0.000000430 0.000000834 0.000000248 5 7 -0.000002083 0.000000700 0.000000787 6 7 -0.000001986 0.000001388 0.000001283 7 7 -0.000002938 0.000002061 0.000001739 8 7 0.000000598 -0.000000915 -0.000000504 9 7 0.000001286 0.000001226 0.000000145 10 6 -0.000002597 0.000002326 0.000001583 11 6 -0.000002466 0.000001326 0.000001214 12 6 -0.000001478 -0.000000349 0.000000266 13 6 -0.000000083 0.000000045 0.000000016 14 6 0.000000548 -0.000001109 -0.000000607 15 6 0.000001823 -0.000000865 -0.000000887 16 6 0.000000399 -0.000001545 -0.000000780 17 6 0.000000218 -0.000002614 -0.000001117 18 6 0.000000439 -0.000001515 -0.000000722 19 6 0.000001156 0.000000783 0.000000026 20 6 0.000000637 -0.000000902 -0.000000627 21 6 0.000000214 -0.000001443 -0.000000667 22 6 0.000000432 -0.000000900 -0.000000447 23 6 0.000000896 0.000000227 -0.000000173 24 6 0.000001348 0.000000717 -0.000000099 25 6 0.000001166 0.000000189 -0.000000260 26 6 -0.000000044 0.000000378 0.000000166 27 6 0.000000486 0.000001495 0.000000492 28 6 0.000000494 0.000001851 0.000000596 29 6 0.000000086 0.000001170 0.000000456 30 6 -0.000000423 0.000000097 0.000000161 31 6 -0.000000388 -0.000000338 -0.000000022 32 1 -0.000002835 0.000002930 0.000002001 33 1 -0.000002586 0.000000810 0.000001058 34 1 0.000000520 0.000000567 0.000000071 35 1 0.000000122 -0.000001739 -0.000000751 36 1 0.000000030 -0.000003293 -0.000001368 37 1 -0.000000280 -0.000002248 -0.000000854 38 1 0.000000065 -0.000001274 -0.000000556 39 1 0.000001839 0.000001543 0.000000136 40 1 0.000001519 0.000000550 -0.000000189 41 1 0.000000870 0.000002035 0.000000601 42 1 0.000000123 0.000001502 0.000000601 43 1 -0.000000820 -0.000000462 0.000000042 44 1 -0.000001844 -0.000000895 0.000000149 45 1 -0.000001467 -0.000000563 0.000000184 46 1 0.000002264 -0.000000198 -0.000000711 47 1 0.000002287 -0.000001628 -0.000001321 48 1 0.000001953 -0.000000619 -0.000000794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -1.82D-11 DEPred=-5.32D-12 R= 3.42D+00 Trust test= 3.42D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00219 0.00340 0.00460 0.00614 0.00741 Eigenvalues --- 0.00807 0.01005 0.01145 0.01580 0.01671 Eigenvalues --- 0.01800 0.01882 0.01968 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02166 0.02186 0.02205 Eigenvalues --- 0.02210 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02268 0.02282 0.02307 0.02427 0.02477 Eigenvalues --- 0.02504 0.03177 0.03594 0.04518 0.04774 Eigenvalues --- 0.05120 0.05362 0.05532 0.05581 0.05626 Eigenvalues --- 0.05688 0.06072 0.06829 0.07179 0.08067 Eigenvalues --- 0.08425 0.08918 0.08978 0.09548 0.12890 Eigenvalues --- 0.14736 0.15502 0.15809 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17749 0.18231 Eigenvalues --- 0.19335 0.20571 0.21641 0.21982 0.22243 Eigenvalues --- 0.22737 0.22897 0.23115 0.23641 0.23874 Eigenvalues --- 0.24384 0.24551 0.24720 0.24965 0.25032 Eigenvalues --- 0.25177 0.25326 0.25964 0.26549 0.28633 Eigenvalues --- 0.29333 0.30289 0.30858 0.30984 0.32610 Eigenvalues --- 0.33451 0.34172 0.34507 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35461 Eigenvalues --- 0.35489 0.35513 0.35558 0.35596 0.35780 Eigenvalues --- 0.35975 0.36029 0.36169 0.37520 0.38374 Eigenvalues --- 0.38829 0.39595 0.41092 0.42533 0.42921 Eigenvalues --- 0.43624 0.43737 0.45648 0.45796 0.45904 Eigenvalues --- 0.46768 0.47198 0.47538 0.47629 0.48034 Eigenvalues --- 0.48164 0.49776 0.50743 0.52047 0.53481 Eigenvalues --- 0.54122 0.54849 0.56049 0.60347 0.62881 Eigenvalues --- 0.66836 0.72430 1.30230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.25744159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18705066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.472270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947543 6.664977 2 9 0 -2.011437 10.803158 2.889709 3 9 0 2.350528 9.529336 -0.057314 4 8 0 1.107024 8.410689 4.442317 5 7 0 1.134132 11.170777 5.057473 6 7 0 2.182756 10.901528 5.860793 7 7 0 2.701588 12.555788 4.412614 8 7 0 -0.483077 7.355948 6.490681 9 7 0 3.712699 4.224885 12.039290 10 6 0 3.095454 11.756199 5.439161 11 6 0 1.462059 12.153113 4.199050 12 6 0 -0.086760 10.392973 5.137944 13 6 0 -0.044987 9.172825 4.182740 14 6 0 -1.330250 8.307986 4.366147 15 6 0 -1.303597 7.079403 3.446993 16 6 0 -1.463266 7.860870 5.798778 17 6 0 -2.194695 7.255986 8.035861 18 6 0 -0.876003 7.013153 7.769686 19 6 0 2.938081 4.698194 11.320442 20 6 0 0.107470 6.424421 8.696817 21 6 0 -0.142988 6.371979 10.074299 22 6 0 0.779607 5.803761 10.938389 23 6 0 1.975763 5.285693 10.427635 24 6 0 2.242393 5.340176 9.055294 25 6 0 1.310162 5.907484 8.199259 26 6 0 0.061126 9.664452 2.744143 27 6 0 1.175344 9.353117 1.965874 28 6 0 1.265918 9.842405 0.671863 29 6 0 0.286743 10.640928 0.103435 30 6 0 -0.829753 10.957565 0.870869 31 6 0 -0.920160 10.467487 2.162848 32 1 0 4.075909 11.809005 5.890730 33 1 0 0.774325 12.537259 3.458018 34 1 0 0.973661 7.975167 5.303822 35 1 0 -2.195495 8.928286 4.118792 36 1 0 -2.751206 7.051499 8.938423 37 1 0 -1.057076 6.792535 10.479360 38 1 0 0.584404 5.766295 12.004024 39 1 0 3.171373 4.937408 8.667824 40 1 0 1.505794 5.947172 7.133993 41 1 0 1.965637 8.736294 2.373693 42 1 0 0.400122 11.002529 -0.911411 43 1 0 -1.629011 11.578379 0.483638 44 1 0 -0.935050 11.038172 4.903731 45 1 0 -0.171282 10.052961 6.171623 46 1 0 -0.415681 6.478949 3.655588 47 1 0 -2.191475 6.465239 3.611226 48 1 0 -1.283134 7.386035 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660494 4.226027 4.800453 0.000000 5 N 5.455290 3.837832 5.507722 2.827940 0.000000 6 N 5.987656 5.140843 6.077421 3.061626 1.348120 7 N 7.641803 5.253909 5.409521 4.441325 2.188839 8 N 2.555507 5.214033 7.458496 2.799409 4.384332 9 N 9.343822 12.639393 13.278575 9.056738 10.180383 10 C 7.260436 5.786911 5.977046 4.017461 2.082112 11 C 6.584009 3.949928 5.078407 3.767090 1.345142 12 C 4.072467 2.987842 5.803185 2.416293 1.449838 13 C 4.022175 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882758 2.440626 3.840141 15 C 3.723286 3.831182 5.624498 2.928153 5.027475 16 C 1.734116 4.173755 7.184888 2.957816 4.272177 17 C 1.716956 6.252911 9.556498 5.014802 5.939484 18 C 2.539531 6.282319 8.831966 4.117874 5.355612 19 C 8.188708 11.525866 12.374914 8.027702 9.185497 20 C 3.984514 7.575329 9.555450 4.800536 6.068505 21 C 4.696659 8.645506 10.901198 6.118667 7.058898 22 C 6.071681 9.877508 11.715511 7.007299 7.969676 23 C 6.755360 10.156797 11.317381 6.807668 8.011317 24 C 6.293535 9.271121 10.029974 5.656560 7.155887 25 C 4.977567 7.949338 9.075857 4.519061 6.132215 26 C 5.240834 2.369253 3.620467 2.355763 2.961732 27 C 6.417437 3.621003 2.346359 2.650586 3.586583 28 C 7.575755 4.072216 1.343909 4.036258 4.584269 29 C 7.801878 3.615422 2.349614 4.946991 5.053841 30 C 6.868978 2.344340 3.607707 4.795093 4.629250 31 C 5.549114 1.353472 4.062838 3.679113 3.618506 32 H 8.065807 6.861023 6.599475 4.739276 3.123412 33 H 6.731867 3.330248 4.887696 4.255363 2.134242 34 H 4.165475 4.768259 5.749173 0.974504 3.209107 35 H 2.834441 2.249370 6.202213 3.358453 4.122658 36 H 2.452820 7.156057 10.634409 6.078512 6.864844 37 H 4.417724 8.637055 11.407163 6.614200 7.305290 38 H 6.771091 10.732153 12.757568 8.027787 8.818457 39 H 7.120634 9.729089 9.893818 5.846378 7.485979 40 H 4.918536 7.346119 8.078390 3.670566 5.633482 41 H 6.582491 4.511687 2.585895 2.263281 3.717632 42 H 8.834336 4.505982 2.589182 5.989970 6.016199 43 H 7.291885 2.556638 4.508652 5.761188 5.359204 44 H 4.094722 2.295676 6.138696 3.359559 2.079119 45 H 3.531308 3.836656 6.740428 2.705850 2.048157 46 H 4.207407 4.672451 5.544584 2.582478 5.136191 47 H 3.481084 4.401198 6.593684 3.918619 5.940823 48 H 4.619252 3.528190 4.881582 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480464 6.441955 0.000000 9 N 9.224539 11.339863 7.628575 0.000000 10 C 1.319566 1.359512 5.768343 10.033115 0.000000 11 C 2.201648 1.320678 5.661087 11.375040 2.088874 12 C 2.435536 3.602604 3.348206 10.005488 3.474997 13 C 3.281328 4.363594 2.969773 10.016372 4.256147 14 C 4.615369 5.856765 2.477442 10.048889 5.712127 15 C 5.708740 6.853081 3.164453 10.350800 6.722559 16 C 4.747938 6.427263 1.301709 8.885662 6.007066 17 C 6.097784 8.073995 2.308075 7.753214 7.414880 18 C 5.302767 7.402020 1.381215 6.860040 6.610621 19 C 8.298171 10.464980 6.488033 1.157928 9.188562 20 C 5.691602 7.916913 2.466481 5.385886 6.925910 21 C 6.609049 8.853575 3.731779 4.830894 7.807806 22 C 7.330624 9.584865 4.877066 3.508256 8.428297 23 C 7.241305 9.463698 5.082466 2.596092 8.246577 24 C 6.413816 8.592462 4.250737 3.508548 7.414141 25 C 5.583039 7.776548 2.869319 4.832098 6.709164 26 C 3.968019 4.256250 4.434173 11.372012 4.565707 27 C 4.310783 4.309648 5.216600 11.584932 4.639542 28 C 5.374693 4.839093 6.565066 12.913624 5.453159 29 C 6.067120 5.297848 7.223615 13.977390 6.132101 30 C 5.829038 5.250585 6.683869 13.809289 6.075719 31 C 4.846779 4.747579 5.348163 12.568913 5.340427 32 H 2.099629 2.152039 6.401094 9.770138 1.080738 33 H 3.229956 2.150799 6.133847 12.303164 3.150019 34 H 3.214921 4.976151 1.978421 8.181288 4.337803 35 H 5.108555 6.101354 3.321217 10.943630 6.142851 36 H 6.974132 8.972910 3.350902 7.706309 8.280246 37 H 6.979362 9.173225 4.068965 5.637106 8.202748 38 H 8.164841 10.402364 5.836391 3.487609 9.234812 39 H 6.665397 8.738835 4.893291 3.488195 7.544929 40 H 5.159938 7.246353 2.520736 5.647888 6.256538 41 H 4.110383 4.391738 4.985092 10.808738 4.448979 42 H 7.003622 6.004548 8.298707 14.987671 6.939928 43 H 6.625820 5.928429 7.431464 14.701730 6.849044 44 H 3.264253 3.971082 4.035029 10.905900 4.128827 45 H 2.521542 4.196622 2.733659 9.136810 3.756206 46 H 5.583369 6.871567 2.968404 9.613053 6.584723 47 H 6.623828 7.853602 3.464570 10.531416 7.699820 48 H 6.029621 6.830792 4.169451 11.308841 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956859 2.518793 1.506664 2.483360 17 C 7.216288 4.762562 4.810619 3.914175 4.677920 18 C 6.680955 4.355704 4.268601 3.669742 4.344295 19 C 10.414830 8.933278 8.936879 8.922526 9.254900 20 C 7.408287 5.334108 5.287141 4.936553 5.475469 21 C 8.397394 6.367036 6.524171 6.143346 6.765252 22 C 9.284325 7.446921 7.594034 7.342820 7.879595 23 C 9.285505 7.636697 7.628364 7.536950 7.918393 24 C 8.402864 6.804509 6.607805 6.599983 6.859445 25 C 7.418397 5.607375 5.350823 5.237073 5.548798 26 C 3.205121 2.506571 1.523982 2.531171 3.006484 27 C 3.592946 3.568787 2.536968 3.623757 3.675410 28 C 4.221243 4.698803 3.806976 4.768885 4.683795 29 C 4.521298 5.054431 4.348115 5.121328 5.137414 30 C 4.214086 4.367920 3.843129 4.414491 4.679859 31 C 3.558429 3.090518 2.553829 3.112257 3.643510 32 H 3.132476 4.460901 5.181550 6.618764 7.568359 33 H 1.081515 2.856848 3.537783 4.810476 5.840040 34 H 4.349056 2.645335 1.931024 2.509584 3.071825 35 H 4.876848 2.762381 2.165311 1.092980 2.159899 36 H 8.138779 5.719123 5.868575 4.950109 5.679098 37 H 8.632736 6.514246 6.807168 6.304172 7.042532 38 H 10.123207 8.306603 8.554125 8.274252 8.860675 39 H 8.657834 7.269022 6.956990 7.080243 7.202123 40 H 6.865093 5.126947 4.638928 4.612761 4.771645 41 H 3.906427 3.820734 2.739676 3.875074 3.819051 42 H 5.344938 6.099451 5.431050 6.173116 6.106493 43 H 4.867168 5.044432 4.688196 5.085136 5.397051 44 H 2.736019 1.091208 2.188964 2.810533 4.234355 45 H 3.312021 1.091441 2.178587 2.765481 4.189008 46 H 6.001449 4.198233 2.769887 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758792 10.319569 6.777484 27 C 4.886739 7.252576 6.585415 10.596391 7.417763 28 C 6.136789 8.537790 7.935464 11.943671 8.799120 29 C 6.574814 8.974338 8.560615 12.967919 9.573781 30 C 5.854497 8.179355 7.946961 12.750289 9.092482 31 C 4.506595 6.813989 6.585667 11.490531 7.752107 32 H 6.802843 8.040649 7.145076 9.018873 7.253715 33 H 5.688109 7.593653 7.199292 11.311520 8.078149 34 H 2.489309 4.244966 3.229119 7.127216 3.829819 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734896 2.724664 4.588569 2.160819 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597580 2.150696 41 H 4.924932 7.180517 6.337261 9.863885 6.984228 42 H 7.639952 10.041082 9.638727 13.993002 10.647195 43 H 6.488302 8.720043 8.631038 13.624669 9.850633 44 H 3.342958 5.069701 4.941453 9.816855 6.063089 45 H 2.571672 3.923347 3.505834 8.053074 4.429516 46 H 2.756883 4.791187 4.174096 8.553876 5.068595 47 H 2.695081 4.494739 4.395846 9.426919 5.581223 48 H 3.437678 5.711749 5.399166 10.229295 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086629 9.048504 7.955371 6.740415 27 C 8.739093 9.657151 9.422633 8.215970 7.123598 28 C 10.121002 11.043039 10.790857 9.565850 8.493954 29 C 10.854802 11.875914 11.752465 10.585760 9.433729 30 C 10.305452 11.423953 11.461798 10.391243 9.153570 31 C 8.942496 10.082146 10.175660 9.154063 7.887092 32 H 8.053732 8.509255 8.218742 7.431150 6.914233 33 H 9.089957 10.064590 10.129374 9.234864 8.168256 34 H 5.155052 6.041606 5.872898 4.756721 3.573807 35 H 6.798202 8.069746 8.394605 7.545756 6.169691 36 H 2.924852 4.245393 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326801 9.130194 8.762005 7.500267 6.509150 42 H 11.934101 12.945615 12.796047 11.609970 10.478166 43 H 11.013430 12.183985 12.307534 11.286108 10.016417 44 H 7.009671 8.170447 8.489839 7.732967 6.498111 45 H 5.364821 6.456156 6.741683 6.029239 4.846748 46 H 6.425391 7.411059 7.280349 6.125274 4.893879 47 H 6.780583 7.934242 8.075929 7.110754 5.798499 48 H 7.825676 8.926518 8.915925 7.805352 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533408 5.463439 6.245010 7.015338 7.070323 33 H 3.044879 3.539219 3.907245 3.884203 3.429554 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287376 8.326565 9.605335 10.008504 9.167047 37 H 8.326577 9.166228 10.530195 11.147906 10.474839 38 H 10.060559 10.676093 12.062214 12.863696 12.365122 39 H 8.191984 8.270354 9.572103 10.686440 10.632206 40 H 5.930938 6.198316 7.549140 8.540854 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917604 4.969248 4.035042 45 H 3.457249 4.471186 5.688342 6.113787 5.417553 46 H 3.347463 3.694230 4.800336 5.516635 5.290001 47 H 4.007619 4.731014 5.656736 5.990203 5.435515 48 H 2.667858 3.178202 3.938756 4.281079 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966560 4.925385 0.000000 35 H 2.796665 7.125224 4.720290 3.515151 0.000000 36 H 7.805775 8.861817 8.518085 5.285653 5.201922 37 H 9.093316 8.518687 9.255006 5.684075 6.805459 38 H 11.009707 9.277785 10.904872 7.065645 8.938843 39 H 9.467689 7.466544 9.520801 5.037303 8.088516 40 H 7.143584 6.520144 7.581364 2.783065 5.628323 41 H 3.371842 5.124876 4.128234 3.185748 4.516332 42 H 3.388286 7.773734 4.646217 6.937074 6.028486 43 H 2.134549 7.863584 3.942387 6.556769 4.534120 44 H 2.799704 5.165081 2.694311 3.631151 2.580014 45 H 4.099137 4.604478 3.798626 2.526104 3.094584 46 H 4.288497 7.319818 6.177238 2.624046 3.062932 47 H 4.442075 8.545880 6.759354 3.893950 2.514804 48 H 3.111717 7.776596 5.647136 3.725485 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302289 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866614 10.172118 7.449928 5.536345 42 H 11.070715 12.230991 13.937738 11.671644 9.565964 43 H 9.655846 11.097112 13.091937 11.581326 9.260925 44 H 5.955730 7.009134 8.973047 8.261382 6.070426 45 H 4.829075 5.474633 7.277600 6.601003 4.538308 46 H 5.804381 6.861020 8.438272 6.353410 4.009259 47 H 5.388509 6.968878 8.867530 7.527522 5.133038 48 H 6.710704 8.105459 9.918225 8.070863 5.680696 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484833 5.966560 4.506732 0.000000 45 H 4.552396 7.169208 6.066716 1.778070 0.000000 46 H 3.522717 6.479644 6.126796 4.755431 4.377639 47 H 4.895994 6.910688 6.020164 4.915373 4.848562 48 H 3.518288 5.183629 4.622046 4.442280 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924409099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000001 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3119 1659. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2369 52. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000046 -0.000002971 -0.000001243 2 9 -0.000000908 -0.000001344 -0.000000271 3 9 0.000001067 0.000002858 0.000000857 4 8 0.000000422 0.000000819 0.000000195 5 7 -0.000001723 0.000000816 0.000000912 6 7 -0.000002207 0.000001381 0.000000906 7 7 -0.000002769 0.000002256 0.000001560 8 7 0.000000536 -0.000000852 -0.000000524 9 7 0.000001277 0.000001278 0.000000163 10 6 -0.000002709 0.000002178 0.000001896 11 6 -0.000002749 0.000001066 0.000001330 12 6 -0.000001468 -0.000000256 0.000000327 13 6 -0.000000103 0.000000079 -0.000000057 14 6 0.000000494 -0.000001160 -0.000000632 15 6 0.000001923 -0.000000838 -0.000000843 16 6 0.000000557 -0.000001529 -0.000000746 17 6 0.000000129 -0.000002682 -0.000001160 18 6 0.000000489 -0.000001512 -0.000000762 19 6 0.000001133 0.000000755 -0.000000017 20 6 0.000000650 -0.000000957 -0.000000529 21 6 0.000000191 -0.000001459 -0.000000684 22 6 0.000000406 -0.000000942 -0.000000496 23 6 0.000000980 0.000000210 -0.000000247 24 6 0.000001446 0.000000733 0.000000049 25 6 0.000001128 0.000000224 -0.000000245 26 6 -0.000000054 0.000000411 0.000000223 27 6 0.000000515 0.000001480 0.000000410 28 6 0.000000497 0.000001835 0.000000742 29 6 0.000000093 0.000001178 0.000000436 30 6 -0.000000445 0.000000114 0.000000149 31 6 -0.000000524 -0.000000246 0.000000154 32 1 -0.000002766 0.000002959 0.000001982 33 1 -0.000002578 0.000000797 0.000001043 34 1 0.000000487 0.000000546 0.000000130 35 1 0.000000112 -0.000001721 -0.000000769 36 1 0.000000021 -0.000003286 -0.000001379 37 1 -0.000000288 -0.000002311 -0.000000875 38 1 0.000000033 -0.000001315 -0.000000551 39 1 0.000001820 0.000001626 0.000000147 40 1 0.000001541 0.000000606 -0.000000200 41 1 0.000000856 0.000002017 0.000000565 42 1 0.000000111 0.000001507 0.000000575 43 1 -0.000000797 -0.000000453 0.000000028 44 1 -0.000001847 -0.000000890 0.000000105 45 1 -0.000001464 -0.000000562 0.000000162 46 1 0.000002243 -0.000000201 -0.000000727 47 1 0.000002260 -0.000001642 -0.000001305 48 1 0.000001935 -0.000000601 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000072 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= 2.73D-12 DEPred=-4.47D-12 R=-6.10D-01 Trust test=-6.10D-01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00219 0.00340 0.00460 0.00614 0.00741 Eigenvalues --- 0.00807 0.01005 0.01145 0.01580 0.01671 Eigenvalues --- 0.01800 0.01882 0.01968 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02166 0.02186 0.02205 Eigenvalues --- 0.02210 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02268 0.02282 0.02307 0.02427 0.02477 Eigenvalues --- 0.02504 0.03177 0.03594 0.04518 0.04774 Eigenvalues --- 0.05120 0.05362 0.05532 0.05581 0.05626 Eigenvalues --- 0.05688 0.06072 0.06829 0.07179 0.08067 Eigenvalues --- 0.08425 0.08918 0.08978 0.09548 0.12890 Eigenvalues --- 0.14736 0.15502 0.15809 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17749 0.18231 Eigenvalues --- 0.19335 0.20571 0.21641 0.21982 0.22243 Eigenvalues --- 0.22737 0.22897 0.23115 0.23641 0.23874 Eigenvalues --- 0.24384 0.24551 0.24720 0.24965 0.25032 Eigenvalues --- 0.25177 0.25326 0.25964 0.26549 0.28633 Eigenvalues --- 0.29333 0.30289 0.30858 0.30984 0.32610 Eigenvalues --- 0.33451 0.34172 0.34507 0.34561 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35461 Eigenvalues --- 0.35489 0.35513 0.35558 0.35596 0.35780 Eigenvalues --- 0.35975 0.36029 0.36169 0.37520 0.38374 Eigenvalues --- 0.38829 0.39595 0.41092 0.42533 0.42921 Eigenvalues --- 0.43624 0.43737 0.45648 0.45796 0.45904 Eigenvalues --- 0.46768 0.47198 0.47538 0.47629 0.48034 Eigenvalues --- 0.48164 0.49776 0.50743 0.52047 0.53481 Eigenvalues --- 0.54122 0.54849 0.56049 0.60347 0.62881 Eigenvalues --- 0.66836 0.72430 1.30230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.15619690D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18705066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 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-3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.607495D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947513 6.664966 2 9 0 -2.011430 10.803176 2.889722 3 9 0 2.350507 9.529320 -0.057329 4 8 0 1.107018 8.410677 4.442308 5 7 0 1.134151 11.170762 5.057474 6 7 0 2.182771 10.901503 5.860794 7 7 0 2.701616 12.555764 4.412620 8 7 0 -0.483079 7.355956 6.490682 9 7 0 3.712712 4.224931 12.039305 10 6 0 3.095476 11.756170 5.439166 11 6 0 1.462085 12.153097 4.199054 12 6 0 -0.086749 10.392969 5.137945 13 6 0 -0.044988 9.172823 4.182738 14 6 0 -1.330257 8.307992 4.366148 15 6 0 -1.303617 7.079414 3.446988 16 6 0 -1.463270 7.860869 5.798777 17 6 0 -2.194705 7.255956 8.035849 18 6 0 -0.876008 7.013145 7.769682 19 6 0 2.938090 4.698229 11.320453 20 6 0 0.107468 6.424422 8.696816 21 6 0 -0.143010 6.371945 10.074293 22 6 0 0.779589 5.803738 10.938387 23 6 0 1.975769 5.285716 10.427641 24 6 0 2.242418 5.340235 9.055306 25 6 0 1.310183 5.907531 8.199267 26 6 0 0.061122 9.664453 2.744142 27 6 0 1.175333 9.353109 1.965866 28 6 0 1.265904 9.842398 0.671856 29 6 0 0.286733 10.640930 0.103434 30 6 0 -0.829755 10.957576 0.870876 31 6 0 -0.920160 10.467498 2.162855 32 1 0 4.075930 11.808968 5.890737 33 1 0 0.774355 12.537248 3.458021 34 1 0 0.973658 7.975161 5.303818 35 1 0 -2.195498 8.928300 4.118799 36 1 0 -2.751221 7.051457 8.938407 37 1 0 -1.057117 6.792465 10.479349 38 1 0 0.584370 5.766245 12.004017 39 1 0 3.171417 4.937503 8.667843 40 1 0 1.505831 5.947247 7.134006 41 1 0 1.965623 8.736277 2.373679 42 1 0 0.400109 11.002532 -0.911411 43 1 0 -1.629010 11.578399 0.483649 44 1 0 -0.935033 11.038177 4.903733 45 1 0 -0.171273 10.052956 6.171623 46 1 0 -0.415703 6.478953 3.655573 47 1 0 -2.191497 6.465254 3.611223 48 1 0 -1.283160 7.386051 2.398816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828341 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660499 4.226026 4.800454 0.000000 5 N 5.455317 3.837831 5.507727 2.827938 0.000000 6 N 5.987680 5.140842 6.077433 3.061627 1.348120 7 N 7.641831 5.253912 5.409536 4.441326 2.188839 8 N 2.555507 5.214029 7.458496 2.799407 4.384320 9 N 9.343823 12.639382 13.278579 9.056736 10.180349 10 C 7.260461 5.786912 5.977064 4.017464 2.082111 11 C 6.584038 3.949930 5.078415 3.767088 1.345142 12 C 4.072494 2.987838 5.803186 2.416293 1.449839 13 C 4.022185 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882755 2.440625 3.840141 15 C 3.723269 3.831181 5.624491 2.928153 5.027475 16 C 1.734116 4.173757 7.184886 2.957816 4.272179 17 C 1.716956 6.252918 9.556499 5.014808 5.939504 18 C 2.539532 6.282319 8.831967 4.117877 5.355613 19 C 8.188709 11.525856 12.374918 8.027700 9.185466 20 C 3.984514 7.575326 9.555452 4.800536 6.068495 21 C 4.696658 8.645511 10.901211 6.118680 7.058913 22 C 6.071681 9.877509 11.715524 7.007309 7.969680 23 C 6.755361 10.156788 11.317385 6.807666 8.011291 24 C 6.293537 9.271104 10.029966 5.656544 7.155834 25 C 4.977569 7.949322 9.075847 4.519044 6.132165 26 C 5.240841 2.369252 3.620467 2.355763 2.961733 27 C 6.417439 3.621003 2.346359 2.650587 3.586586 28 C 7.575757 4.072216 1.343909 4.036258 4.584273 29 C 7.801881 3.615422 2.349614 4.946991 5.053845 30 C 6.868985 2.344341 3.607707 4.795093 4.629252 31 C 5.549123 1.353472 4.062838 3.679113 3.618507 32 H 8.065831 6.861025 6.599497 4.739280 3.123412 33 H 6.731896 3.330251 4.887696 4.255359 2.134242 34 H 4.165480 4.768257 5.749175 0.974504 3.209098 35 H 2.834442 2.249371 6.202212 3.358453 4.122658 36 H 2.452819 7.156066 10.634410 6.078518 6.864869 37 H 4.417722 8.637069 11.407184 6.614224 7.305332 38 H 6.771089 10.732159 12.757588 8.027803 8.818477 39 H 7.120636 9.729065 9.893800 5.846351 7.485902 40 H 4.918541 7.346096 8.078367 3.670528 5.633404 41 H 6.582492 4.511687 2.585894 2.263282 3.717636 42 H 8.834339 4.505982 2.589182 5.989970 6.016204 43 H 7.291892 2.556638 4.508652 5.761188 5.359207 44 H 4.094757 2.295670 6.138693 3.359560 2.079119 45 H 3.531338 3.836650 6.740431 2.705853 2.048157 46 H 4.207391 4.672449 5.544574 2.582477 5.136190 47 H 3.481055 4.401199 6.593677 3.918619 5.940823 48 H 4.619235 3.528187 4.881577 3.307366 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480448 6.441943 0.000000 9 N 9.224496 11.339815 7.628577 0.000000 10 C 1.319566 1.359512 5.768329 10.033064 0.000000 11 C 2.201648 1.320678 5.661076 11.375002 2.088874 12 C 2.435536 3.602604 3.348198 10.005467 3.474997 13 C 3.281329 4.363596 2.969770 10.016366 4.256150 14 C 4.615368 5.856767 2.477444 10.048893 5.712128 15 C 5.708741 6.853083 3.164464 10.350823 6.722562 16 C 4.747938 6.427265 1.301709 8.885664 6.007066 17 C 6.097801 8.074015 2.308075 7.753215 7.414898 18 C 5.302765 7.402019 1.381215 6.860041 6.610619 19 C 8.298132 10.464938 6.488034 1.157928 9.188516 20 C 5.691587 7.916899 2.466481 5.385886 6.925894 21 C 6.609064 8.853590 3.731781 4.830893 7.807821 22 C 7.330627 9.584867 4.877068 3.508256 8.428298 23 C 7.241271 9.463664 5.082467 2.596092 8.246539 24 C 6.413749 8.592395 4.250736 3.508549 7.414068 25 C 5.582976 7.776489 2.869318 4.832098 6.709099 26 C 3.968023 4.256255 4.434171 11.372007 4.565714 27 C 4.310791 4.309657 5.216599 11.584932 4.639555 28 C 5.374702 4.839105 6.565065 12.913624 5.453174 29 C 6.067128 5.297861 7.223614 13.977388 6.132115 30 C 5.829043 5.250594 6.683867 13.809284 6.075728 31 C 4.846782 4.747585 5.348161 12.568906 5.340433 32 H 2.099629 2.152039 6.401079 9.770079 1.080738 33 H 3.229956 2.150800 6.133838 12.303129 3.150019 34 H 3.214912 4.976143 1.978419 8.181285 4.337795 35 H 5.108553 6.101357 3.321216 10.943630 6.142852 36 H 6.974154 8.972936 3.350902 7.706311 8.280270 37 H 6.979407 9.173271 4.068969 5.637105 8.202795 38 H 8.164861 10.402385 5.836394 3.487608 9.234832 39 H 6.665301 8.738737 4.893289 3.488196 7.544822 40 H 5.159842 7.246264 2.520732 5.647889 6.256440 41 H 4.110393 4.391747 4.985092 10.808741 4.448993 42 H 7.003631 6.004562 8.298706 14.987670 6.939943 43 H 6.625824 5.928438 7.431462 14.701723 6.849052 44 H 3.264252 3.971080 4.035025 10.905881 4.128826 45 H 2.521541 4.196621 2.733648 9.136789 3.756205 46 H 5.583370 6.871567 2.968420 9.613084 6.584725 47 H 6.623828 7.853605 3.464582 10.531443 7.699822 48 H 6.029624 6.830796 4.169461 11.308865 6.893049 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435074 2.956863 2.518794 1.506664 2.483359 17 C 7.216308 4.762582 4.810627 3.914174 4.677911 18 C 6.680956 4.355708 4.268603 3.669744 4.344298 19 C 10.414795 8.933259 8.936874 8.922529 9.254921 20 C 7.408277 5.334103 5.287140 4.936555 5.475479 21 C 8.397409 6.367051 6.524182 6.143350 6.765256 22 C 9.284329 7.446927 7.594041 7.342824 7.879604 23 C 9.285477 7.636682 7.628360 7.536953 7.918411 24 C 8.402809 6.804474 6.607789 6.599984 6.859471 25 C 7.418347 5.607341 5.350806 5.237073 5.548821 26 C 3.205123 2.506570 1.523981 2.531170 3.006482 27 C 3.592950 3.568788 2.536968 3.623755 3.675405 28 C 4.221249 4.698803 3.806976 4.768883 4.683789 29 C 4.521305 5.054430 4.348114 5.121326 5.137408 30 C 4.214092 4.367919 3.843128 4.414490 4.679855 31 C 3.558432 3.090516 2.553828 3.112257 3.643508 32 H 3.132476 4.460902 5.181553 6.618766 7.568363 33 H 1.081515 2.856847 3.537782 4.810477 5.840038 34 H 4.349048 2.645331 1.931024 2.509586 3.071833 35 H 4.876851 2.762379 2.165311 1.092980 2.159899 36 H 8.138804 5.719146 5.868583 4.950108 5.679086 37 H 8.632778 6.514281 6.807189 6.304178 7.042528 38 H 10.123227 8.306620 8.554138 8.274257 8.860681 39 H 8.657753 7.268971 6.956965 7.080243 7.202155 40 H 6.865015 5.126892 4.638897 4.612760 4.771677 41 H 3.906431 3.820736 2.739676 3.875072 3.819047 42 H 5.344946 6.099451 5.431050 6.173114 6.106487 43 H 4.867173 5.044430 4.688196 5.085136 5.397048 44 H 2.736017 1.091208 2.188963 2.810535 4.234356 45 H 3.312020 1.091441 2.178588 2.765480 4.189008 46 H 6.001447 4.198233 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239786 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715933 3.024265 2.501930 3.721212 1.401048 22 C 5.973090 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539919 4.939367 3.765108 2.454999 2.421155 25 C 4.155710 3.758882 2.487239 3.722135 1.400448 26 C 3.861020 6.236328 5.758794 10.319565 6.777483 27 C 4.886738 7.252579 6.585417 10.596391 7.417765 28 C 6.136788 8.537793 7.935465 11.943672 8.799121 29 C 6.574814 8.974341 8.560617 12.967918 9.573781 30 C 5.854497 8.179360 7.946962 12.750284 9.092481 31 C 4.506596 6.813995 6.585668 11.490524 7.752105 32 H 6.802843 8.040665 7.145072 9.018820 7.253696 33 H 5.688112 7.593674 7.199295 11.311490 8.078141 34 H 2.489309 4.244971 3.229122 7.127214 3.829819 35 H 2.120823 4.259110 4.328721 9.803624 5.703621 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818112 2.734890 2.724664 4.588568 2.160818 38 H 6.861873 5.068418 4.649415 2.673559 3.405615 39 H 6.185299 5.879618 4.636446 2.673580 3.405811 40 H 3.776288 4.027408 2.685774 4.597581 2.150696 41 H 4.924931 7.180520 6.337264 9.863888 6.984231 42 H 7.639951 10.041084 9.638728 13.993001 10.647195 43 H 6.488303 8.720048 8.631039 13.624663 9.850631 44 H 3.342966 5.069726 4.941461 9.816838 6.063087 45 H 2.571675 3.923370 3.505838 8.053055 4.429510 46 H 2.756885 4.791180 4.174103 8.553905 5.068611 47 H 2.695078 4.494723 4.395848 9.426943 5.581233 48 H 3.437677 5.711740 5.399170 10.229317 6.520995 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038246 9.086637 9.048501 7.955357 6.740401 27 C 8.739105 9.657162 9.422633 8.215959 7.123586 28 C 10.121013 11.043050 10.790858 9.565840 8.493943 29 C 10.854812 11.875923 11.752464 10.585749 9.433718 30 C 10.305461 11.423958 11.461794 10.391230 9.153557 31 C 8.942504 10.082151 10.175655 9.154049 7.887078 32 H 8.053746 8.509256 8.218698 7.431069 6.914162 33 H 9.089971 10.064595 10.129350 9.234815 8.168211 34 H 5.155064 6.041615 5.872896 4.756706 3.573789 35 H 6.798203 8.069747 8.394604 7.545755 6.169689 36 H 2.924848 4.245390 5.261187 5.279997 4.283677 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326816 9.130208 8.762008 7.500257 6.509139 42 H 11.934111 12.945624 12.796046 11.609960 10.478155 43 H 11.013437 12.183989 12.307529 11.286095 10.016404 44 H 7.009687 8.170455 8.489825 7.732936 6.498082 45 H 5.364837 6.456163 6.741666 6.029202 4.846711 46 H 6.425401 7.411074 7.280375 6.125308 4.893911 47 H 6.780581 7.934247 8.075950 7.110788 5.798531 48 H 7.825682 8.926529 8.915944 7.805377 6.523548 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533416 5.463453 6.245027 7.015354 7.070334 33 H 3.044877 3.539217 3.907244 3.884205 3.429555 34 H 3.199745 3.616813 5.002705 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065984 36 H 7.287382 8.326569 9.605338 10.008507 9.167052 37 H 8.326596 9.166249 10.530216 11.147925 10.474856 38 H 10.060572 10.676109 12.062230 12.863710 12.365133 39 H 8.191961 8.270333 9.572083 10.686420 10.632185 40 H 5.930912 6.198289 7.549116 8.540831 8.353752 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746503 3.990509 4.917601 4.969244 4.035036 45 H 3.457249 4.471188 5.688343 6.113787 5.417550 46 H 3.347459 3.694222 4.800326 5.516626 5.289995 47 H 4.007617 4.731010 5.656731 5.990199 5.435513 48 H 2.667857 3.178199 3.938751 4.281073 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376328 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966553 4.925376 0.000000 35 H 2.796665 7.125225 4.720293 3.515152 0.000000 36 H 7.805781 8.861839 8.518111 5.285658 5.201921 37 H 9.093333 8.518735 9.255046 5.684096 6.805461 38 H 11.009717 9.277807 10.904891 7.065659 8.938844 39 H 9.467667 7.466425 9.520729 5.037278 8.088512 40 H 7.143560 6.520039 7.581296 2.783026 5.628320 41 H 3.371842 5.124893 4.128232 3.185751 4.516332 42 H 3.388286 7.773752 4.646219 6.937075 6.028485 43 H 2.134549 7.863593 3.942390 6.556769 4.534120 44 H 2.799698 5.165079 2.694310 3.631148 2.580015 45 H 4.099134 4.604477 3.798625 2.526101 3.094580 46 H 4.288493 7.319822 6.177233 2.624056 3.062932 47 H 4.442074 8.545883 6.759354 3.893957 2.514805 48 H 3.111714 7.776603 5.647133 3.725494 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304684 0.000000 38 H 4.709130 2.464188 0.000000 39 H 6.294413 4.960135 4.302288 0.000000 40 H 4.753697 4.298188 4.959724 2.479196 0.000000 41 H 8.257293 8.866637 10.172137 7.449908 5.536318 42 H 11.070718 12.231010 13.937753 11.671625 9.565943 43 H 9.655852 11.097128 13.091947 11.581304 9.260904 44 H 5.955759 7.009171 8.973065 8.261336 6.070379 45 H 4.829102 5.474672 7.277618 6.600951 4.538250 46 H 5.804372 6.861022 8.438283 6.353451 4.009302 47 H 5.388488 6.968862 8.867528 7.527567 5.133086 48 H 6.710693 8.105458 9.918232 8.070894 5.680726 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966555 4.506726 0.000000 45 H 4.552400 7.169208 6.066713 1.778070 0.000000 46 H 3.522709 6.479635 6.126791 4.755432 4.377643 47 H 4.895990 6.910683 6.020163 4.915375 4.848562 48 H 3.518286 5.183622 4.622041 4.442277 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358969 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924253917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000000 -0.000013 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2915 2779. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1617 1398. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000145 -0.000002903 -0.000001205 2 9 -0.000001095 -0.000001292 -0.000000277 3 9 0.000000969 0.000002939 0.000000983 4 8 0.000000482 0.000000957 0.000000262 5 7 -0.000002556 0.000000634 0.000000776 6 7 -0.000001714 0.000001387 0.000001652 7 7 -0.000003230 0.000001932 0.000002033 8 7 0.000000740 -0.000000983 -0.000000643 9 7 0.000001275 0.000001191 0.000000128 10 6 -0.000002502 0.000002431 0.000001169 11 6 -0.000001998 0.000001506 0.000000943 12 6 -0.000001355 -0.000000352 0.000000210 13 6 -0.000000113 -0.000000208 0.000000185 14 6 0.000000597 -0.000001026 -0.000000541 15 6 0.000001720 -0.000000917 -0.000000925 16 6 0.000000171 -0.000001517 -0.000000779 17 6 0.000000178 -0.000002547 -0.000001113 18 6 0.000000357 -0.000001517 -0.000000652 19 6 0.000001218 0.000000782 0.000000081 20 6 0.000000582 -0.000000874 -0.000000526 21 6 0.000000207 -0.000001377 -0.000000616 22 6 0.000000241 -0.000000749 -0.000000426 23 6 0.000000951 0.000000181 -0.000000139 24 6 0.000001294 0.000000715 -0.000000347 25 6 0.000001344 0.000000060 -0.000000297 26 6 0.000000061 0.000000389 0.000000103 27 6 0.000000527 0.000001452 0.000000509 28 6 0.000000595 0.000001859 0.000000414 29 6 0.000000055 0.000001178 0.000000519 30 6 -0.000000433 0.000000072 0.000000183 31 6 -0.000000480 -0.000000227 -0.000000187 32 1 -0.000002903 0.000002880 0.000002024 33 1 -0.000002615 0.000000825 0.000001093 34 1 0.000000484 0.000000559 0.000000050 35 1 0.000000145 -0.000001781 -0.000000738 36 1 0.000000050 -0.000003301 -0.000001357 37 1 -0.000000235 -0.000002213 -0.000000841 38 1 0.000000071 -0.000001239 -0.000000509 39 1 0.000001849 0.000001477 0.000000121 40 1 0.000001512 0.000000503 -0.000000197 41 1 0.000000869 0.000002038 0.000000643 42 1 0.000000142 0.000001498 0.000000600 43 1 -0.000000832 -0.000000474 0.000000058 44 1 -0.000001875 -0.000000915 0.000000203 45 1 -0.000001496 -0.000000598 0.000000231 46 1 0.000002298 -0.000000197 -0.000000699 47 1 0.000002340 -0.000001600 -0.000001326 48 1 0.000001965 -0.000000640 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000625 RMS 0.000000131 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 171 230 DE= -4.55D-12 DEPred=-2.61D-11 R= 1.74D-01 Trust test= 1.74D-01 RLast= 7.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00219 0.00349 0.00463 0.00614 0.00757 Eigenvalues --- 0.00849 0.01027 0.01156 0.01619 0.01672 Eigenvalues --- 0.01803 0.01882 0.01971 0.02052 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02313 0.02437 0.02485 Eigenvalues --- 0.02511 0.03164 0.03598 0.04523 0.04769 Eigenvalues --- 0.05148 0.05367 0.05535 0.05578 0.05625 Eigenvalues --- 0.05690 0.06072 0.06828 0.07198 0.08081 Eigenvalues --- 0.08429 0.08907 0.08992 0.09538 0.12884 Eigenvalues --- 0.14742 0.15509 0.15807 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16086 0.16408 0.17757 0.18230 Eigenvalues --- 0.19337 0.20563 0.21640 0.21983 0.22244 Eigenvalues --- 0.22724 0.22887 0.23093 0.23639 0.23873 Eigenvalues --- 0.24385 0.24548 0.24720 0.24964 0.25030 Eigenvalues --- 0.25174 0.25323 0.25959 0.26527 0.28608 Eigenvalues --- 0.29333 0.30261 0.30840 0.30953 0.32601 Eigenvalues --- 0.33451 0.34169 0.34510 0.34562 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35460 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35779 Eigenvalues --- 0.35968 0.36029 0.36172 0.37528 0.38378 Eigenvalues --- 0.38745 0.39588 0.41062 0.42533 0.42923 Eigenvalues --- 0.43618 0.43743 0.45660 0.45802 0.45903 Eigenvalues --- 0.46787 0.47201 0.47528 0.47635 0.48035 Eigenvalues --- 0.48182 0.49776 0.50739 0.52083 0.53480 Eigenvalues --- 0.54122 0.54879 0.56049 0.60339 0.62589 Eigenvalues --- 0.66791 0.71673 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-3.47452886D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18882740D-03 Quartic linear search produced a step of -0.39397. Iteration 1 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 0.00000 -0.00000 0.00000 0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 -0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 -0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 -0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 -0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90671 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 -0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 -0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 -0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 0.00000 2.13706 A41 2.15802 -0.00000 -0.00000 0.00000 -0.00000 2.15802 A42 1.92599 -0.00000 -0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 -0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 -0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 -0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 -0.00000 -0.00000 -0.00000 2.09079 A50 2.08175 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 -0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 -0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 -0.00000 0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 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2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 -0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 -0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 -0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 -0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00718 -0.00000 -0.00000 -0.00000 -0.00000 0.00717 D4 -3.11261 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 -0.00001 -0.00000 1.23710 D6 -0.88269 0.00000 0.00000 -0.00001 -0.00000 -0.88269 D7 -2.98088 -0.00000 0.00000 -0.00001 -0.00000 -2.98089 D8 0.00621 -0.00000 -0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 -0.00000 0.00000 0.00000 3.08473 D10 -0.00745 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.635341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963059 7.947512 6.664968 2 9 0 -2.011435 10.803165 2.889712 3 9 0 2.350522 9.529329 -0.057318 4 8 0 1.107016 8.410677 4.442311 5 7 0 1.134144 11.170762 5.057477 6 7 0 2.182762 10.901504 5.860801 7 7 0 2.701611 12.555766 4.412630 8 7 0 -0.483079 7.355956 6.490681 9 7 0 3.712715 4.224924 12.039295 10 6 0 3.095468 11.756172 5.439177 11 6 0 1.462081 12.153098 4.199059 12 6 0 -0.086755 10.392969 5.137943 13 6 0 -0.044991 9.172821 4.182738 14 6 0 -1.330259 8.307991 4.366147 15 6 0 -1.303622 7.079414 3.446985 16 6 0 -1.463272 7.860867 5.798776 17 6 0 -2.194703 7.255960 8.035852 18 6 0 -0.876007 7.013148 7.769682 19 6 0 2.938093 4.698225 11.320446 20 6 0 0.107470 6.424425 8.696815 21 6 0 -0.142998 6.371964 10.074294 22 6 0 0.779602 5.803755 10.938386 23 6 0 1.975771 5.285715 10.427636 24 6 0 2.242411 5.340217 9.055298 25 6 0 1.310176 5.907516 8.199261 26 6 0 0.061123 9.664451 2.744141 27 6 0 1.175339 9.353112 1.965871 28 6 0 1.265914 9.842401 0.671861 29 6 0 0.286741 10.640929 0.103435 30 6 0 -0.829752 10.957570 0.870871 31 6 0 -0.920160 10.467491 2.162850 32 1 0 4.075920 11.808971 5.890751 33 1 0 0.774354 12.537249 3.458023 34 1 0 0.973656 7.975164 5.303821 35 1 0 -2.195500 8.928300 4.118800 36 1 0 -2.751216 7.051461 8.938411 37 1 0 -1.057097 6.792499 10.479353 38 1 0 0.584391 5.766275 12.004019 39 1 0 3.171402 4.937471 8.667832 40 1 0 1.505816 5.947219 7.133998 41 1 0 1.965630 8.736285 2.373688 42 1 0 0.400121 11.002532 -0.911410 43 1 0 -1.629008 11.578389 0.483641 44 1 0 -0.935038 11.038176 4.903727 45 1 0 -0.171284 10.052957 6.171621 46 1 0 -0.415705 6.478954 3.655565 47 1 0 -2.191500 6.465252 3.611224 48 1 0 -1.283170 7.386052 2.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828344 0.000000 3 F 8.713519 5.416116 0.000000 4 O 4.660498 4.226026 4.800453 0.000000 5 N 5.455314 3.837838 5.507722 2.827938 0.000000 6 N 5.987674 5.140849 6.077429 3.061628 1.348120 7 N 7.641827 5.253922 5.409530 4.441326 2.188839 8 N 2.555507 5.214029 7.458494 2.799403 4.384316 9 N 9.343822 12.639384 13.278567 9.056731 10.180348 10 C 7.260455 5.786921 5.977059 4.017464 2.082112 11 C 6.584036 3.949940 5.078409 3.767089 1.345142 12 C 4.072492 2.987842 5.803183 2.416293 1.449838 13 C 4.022185 2.863013 4.882996 1.405475 2.479374 14 C 2.842632 2.978213 5.882760 2.440626 3.840141 15 C 3.723270 3.831172 5.624499 2.928158 5.027476 16 C 1.734116 4.173757 7.184889 2.957815 4.272177 17 C 1.716956 6.252920 9.556499 5.014804 5.939496 18 C 2.539531 6.282320 8.831964 4.117872 5.355607 19 C 8.188708 11.525858 12.374907 8.027695 9.185464 20 C 3.984514 7.575327 9.555446 4.800531 6.068489 21 C 4.696659 8.645509 10.901200 6.118670 7.058896 22 C 6.071681 9.877507 11.715512 7.007299 7.969665 23 C 6.755360 10.156790 11.317375 6.807661 8.011287 24 C 6.293535 9.271109 10.029961 5.656545 7.155842 25 C 4.977568 7.949327 9.075844 4.519045 6.132173 26 C 5.240843 2.369252 3.620467 2.355763 2.961734 27 C 6.417442 3.621003 2.346359 2.650586 3.586583 28 C 7.575761 4.072216 1.343909 4.036258 4.584270 29 C 7.801885 3.615422 2.349614 4.946991 5.053845 30 C 6.868988 2.344340 3.607707 4.795093 4.629256 31 C 5.549126 1.353472 4.062838 3.679113 3.618511 32 H 8.065824 6.861033 6.599492 4.739280 3.123412 33 H 6.731897 3.330262 4.887690 4.255359 2.134242 34 H 4.165479 4.768258 5.749174 0.974504 3.209095 35 H 2.834442 2.249368 6.202219 3.358453 4.122655 36 H 2.452820 7.156068 10.634411 6.078514 6.864861 37 H 4.417724 8.637063 11.407171 6.614209 7.305304 38 H 6.771091 10.732156 12.757572 8.027791 8.818455 39 H 7.120634 9.729072 9.893799 5.846356 7.485920 40 H 4.918537 7.346103 8.078370 3.670537 5.633425 41 H 6.582494 4.511688 2.585895 2.263281 3.717630 42 H 8.834344 4.505982 2.589182 5.989970 6.016203 43 H 7.291896 2.556638 4.508652 5.761188 5.359211 44 H 4.094759 2.295674 6.138688 3.359560 2.079118 45 H 3.531331 3.836652 6.740429 2.705855 2.048157 46 H 4.207395 4.672439 5.544574 2.582480 5.136190 47 H 3.481056 4.401192 6.593689 3.918621 5.940823 48 H 4.619235 3.528174 4.881592 3.307374 5.218805 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480443 6.441938 0.000000 9 N 9.224493 11.339810 7.628576 0.000000 10 C 1.319566 1.359512 5.768324 10.033058 0.000000 11 C 2.201648 1.320677 5.661073 11.374999 2.088874 12 C 2.435536 3.602604 3.348197 10.005469 3.474997 13 C 3.281330 4.363598 2.969768 10.016363 4.256151 14 C 4.615368 5.856768 2.477444 10.048892 5.712128 15 C 5.708744 6.853086 3.164466 10.350823 6.722565 16 C 4.747935 6.427264 1.301709 8.885663 6.007064 17 C 6.097790 8.074006 2.308075 7.753214 7.414886 18 C 5.302755 7.402011 1.381215 6.860040 6.610609 19 C 8.298127 10.464931 6.488034 1.157928 9.188509 20 C 5.691577 7.916890 2.466481 5.385886 6.925883 21 C 6.609040 8.853567 3.731780 4.830894 7.807795 22 C 7.330606 9.584846 4.877066 3.508256 8.428274 23 C 7.241265 9.463656 5.082466 2.596092 8.246530 24 C 6.413757 8.592402 4.250737 3.508548 7.414075 25 C 5.582985 7.776496 2.869319 4.832098 6.709106 26 C 3.968025 4.256259 4.434170 11.372004 4.565716 27 C 4.310789 4.309656 5.216597 11.584924 4.639553 28 C 5.374701 4.839104 6.565063 12.913616 5.453172 29 C 6.067129 5.297863 7.223613 13.977381 6.132116 30 C 5.829047 5.250601 6.683866 13.809281 6.075733 31 C 4.846787 4.747592 5.348160 12.568905 5.340439 32 H 2.099629 2.152039 6.401073 9.770071 1.080738 33 H 3.229956 2.150799 6.133836 12.303128 3.150019 34 H 3.214908 4.976140 1.978416 8.181281 4.337791 35 H 5.108550 6.101356 3.321215 10.943628 6.142849 36 H 6.974142 8.972925 3.350902 7.706309 8.280257 37 H 6.979372 9.173236 4.068966 5.637106 8.202757 38 H 8.164833 10.402355 5.836393 3.487609 9.234800 39 H 6.665323 8.738757 4.893290 3.488196 7.544844 40 H 5.159867 7.246286 2.520734 5.647889 6.256464 41 H 4.110387 4.391741 4.985089 10.808730 4.448986 42 H 7.003632 6.004564 8.298705 14.987662 6.939944 43 H 6.625829 5.928447 7.431461 14.701721 6.849059 44 H 3.264253 3.971079 4.035026 10.905886 4.128825 45 H 2.521542 4.196621 2.733648 9.136795 3.756206 46 H 5.583372 6.871568 2.968425 9.613087 6.584727 47 H 6.623828 7.853607 3.464582 10.531439 7.699823 48 H 6.029631 6.830803 4.169463 11.308867 6.893056 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754990 2.547372 1.559963 0.000000 15 C 5.827263 3.914045 2.551047 1.534591 0.000000 16 C 5.435074 2.956863 2.518794 1.506664 2.483360 17 C 7.216302 4.762578 4.810624 3.914175 4.677915 18 C 6.680950 4.355705 4.268600 3.669744 4.344302 19 C 10.414792 8.933261 8.936871 8.922528 9.254922 20 C 7.408271 5.334101 5.287137 4.936555 5.475482 21 C 8.397391 6.367040 6.524173 6.143349 6.765261 22 C 9.284313 7.446919 7.594034 7.342822 7.879608 23 C 9.285473 7.636682 7.628357 7.536952 7.918413 24 C 8.402816 6.804482 6.607791 6.599984 6.859470 25 C 7.418355 5.607350 5.350809 5.237074 5.548821 26 C 3.205126 2.506570 1.523981 2.531171 3.006482 27 C 3.592948 3.568785 2.536968 3.623758 3.675411 28 C 4.221247 4.698801 3.806976 4.768887 4.683794 29 C 4.521306 5.054429 4.348115 5.121329 5.137409 30 C 4.214098 4.367920 3.843129 4.414491 4.679852 31 C 3.558439 3.090518 2.553829 3.112257 3.643503 32 H 3.132475 4.460902 5.181554 6.618765 7.568367 33 H 1.081515 2.856847 3.537784 4.810479 5.840040 34 H 4.349045 2.645330 1.931024 2.509588 3.071840 35 H 4.876849 2.762375 2.165311 1.092980 2.159899 36 H 8.138798 5.719142 5.868581 4.950109 5.679090 37 H 8.632750 6.514262 6.807177 6.304175 7.042534 38 H 10.123204 8.306608 8.554129 8.274255 8.860686 39 H 8.657770 7.268986 6.956971 7.080244 7.202152 40 H 6.865035 5.126910 4.638905 4.612761 4.771673 41 H 3.906425 3.820732 2.739676 3.875076 3.819057 42 H 5.344947 6.099450 5.431050 6.173117 6.106488 43 H 4.867181 5.044432 4.688196 5.085135 5.397042 44 H 2.736016 1.091208 2.188963 2.810534 4.234354 45 H 3.312020 1.091441 2.178588 2.765478 4.189008 46 H 6.001448 4.198233 2.769884 2.164881 1.091995 47 H 6.785705 4.710391 3.502151 2.169639 1.092015 48 H 5.788092 4.239786 2.812120 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861021 6.236327 5.758792 10.319562 6.777480 27 C 4.886739 7.252579 6.585414 10.596383 7.417760 28 C 6.136790 8.537793 7.935463 11.943663 8.799116 29 C 6.574815 8.974342 8.560615 12.967911 9.573778 30 C 5.854499 8.179361 7.946962 12.750281 9.092479 31 C 4.506597 6.813996 6.585667 11.490523 7.752104 32 H 6.802840 8.040652 7.145060 9.018810 7.253683 33 H 5.688114 7.593670 7.199291 11.311488 8.078136 34 H 2.489310 4.244967 3.229117 7.127209 3.829814 35 H 2.120823 4.259110 4.328720 9.803623 5.703620 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818111 2.734894 2.724664 4.588569 2.160818 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776288 4.027404 2.685773 4.597581 2.150696 41 H 4.924932 7.180518 6.337260 9.863878 6.984224 42 H 7.639953 10.041086 9.638727 13.992994 10.647192 43 H 6.488304 8.720050 8.631039 13.624661 9.850630 44 H 3.342968 5.069726 4.941462 9.816843 6.063088 45 H 2.571673 3.923363 3.505834 8.053060 4.429509 46 H 2.756888 4.791188 4.174110 8.553909 5.068618 47 H 2.695077 4.494726 4.395849 9.426941 5.581234 48 H 3.437678 5.711743 5.399173 10.229320 6.520999 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086629 9.048497 7.955357 6.740402 27 C 8.739095 9.657152 9.422626 8.215957 7.123585 28 C 10.121004 11.043039 10.790850 9.565837 8.493941 29 C 10.854804 11.875914 11.752458 10.585747 9.433717 30 C 10.305455 11.423952 11.461791 10.391231 9.153559 31 C 8.942498 10.082146 10.175654 9.154050 7.887080 32 H 8.053716 8.509228 8.218687 7.431076 6.914168 33 H 9.089957 10.064582 10.129347 9.234822 8.168219 34 H 5.155053 6.041605 5.872891 4.756707 3.573791 35 H 6.798200 8.069744 8.394602 7.545754 6.169689 36 H 2.924850 4.245391 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326804 9.130195 8.761999 7.500253 6.509136 42 H 11.934104 12.945615 12.796040 11.609957 10.478154 43 H 11.013433 12.183985 12.307527 11.286096 10.016406 44 H 7.009681 8.170451 8.489829 7.732947 6.498092 45 H 5.364827 6.456156 6.741670 6.029215 4.846723 46 H 6.425410 7.411082 7.280380 6.125310 4.893913 47 H 6.780586 7.934251 8.075948 7.110782 5.798525 48 H 7.825686 8.926533 8.915947 7.805379 6.523550 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533419 5.463452 6.245026 7.015356 7.070339 33 H 3.044881 3.539215 3.907242 3.884206 3.429562 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742982 4.022204 4.969744 5.021731 4.065986 36 H 7.287382 8.326568 9.605338 10.008509 9.167055 37 H 8.326585 9.166236 10.530204 11.147914 10.474847 38 H 10.060562 10.676097 12.062218 12.863699 12.365125 39 H 8.191965 8.270335 9.572084 10.686421 10.632188 40 H 5.930918 6.198295 7.549120 8.540835 8.353756 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746501 3.990505 4.917596 4.969240 4.035035 45 H 3.457249 4.471187 5.688342 6.113786 5.417551 46 H 3.347453 3.694221 4.800324 5.516620 5.289986 47 H 4.007619 4.731017 5.656740 5.990204 5.435514 48 H 2.667859 3.178212 3.938762 4.281076 3.911002 31 32 33 34 35 31 C 0.000000 32 H 6.376334 0.000000 33 H 2.971994 4.165201 0.000000 34 H 4.434404 4.966549 4.925375 0.000000 35 H 2.796666 7.125222 4.720293 3.515153 0.000000 36 H 7.805783 8.861824 8.518108 5.285654 5.201922 37 H 9.093324 8.518693 9.255022 5.684081 6.805457 38 H 11.009710 9.277769 10.904871 7.065647 8.938841 39 H 9.467671 7.466448 9.520745 5.037284 8.088513 40 H 7.143566 6.520064 7.581314 2.783038 5.628322 41 H 3.371842 5.124886 4.128227 3.185750 4.516336 42 H 3.388286 7.773753 4.646220 6.937074 6.028490 43 H 2.134549 7.863601 3.942399 6.556770 4.534122 44 H 2.799698 5.165079 2.694308 3.631148 2.580010 45 H 4.099134 4.604478 3.798625 2.526102 3.094572 46 H 4.288485 7.319825 6.177232 2.624065 3.062932 47 H 4.442073 8.545884 6.759357 3.893961 2.514807 48 H 3.111707 7.776612 5.647137 3.725505 2.483793 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753691 4.298188 4.959725 2.479197 0.000000 41 H 8.257291 8.866622 10.172122 7.449908 5.536322 42 H 11.070720 12.230999 13.937742 11.671625 9.565946 43 H 9.655855 11.097120 13.091940 11.581308 9.260909 44 H 5.955760 7.009157 8.973057 8.261352 6.070397 45 H 4.829094 5.474651 7.277606 6.600971 4.538272 46 H 5.804380 6.861033 8.438293 6.353450 4.009299 47 H 5.388491 6.968871 8.867533 7.527557 5.133073 48 H 6.710695 8.105463 9.918237 8.070895 5.680726 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484827 5.966551 4.506726 0.000000 45 H 4.552398 7.169207 6.066714 1.778070 0.000000 46 H 3.522713 6.479629 6.126780 4.755430 4.377645 47 H 4.896000 6.910689 6.020161 4.915374 4.848560 48 H 3.518304 5.183626 4.622032 4.442274 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358967 0.0722496 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925424292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000019 0.000003 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2259 856. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000006 -0.000002771 -0.000001166 2 9 -0.000000938 -0.000001313 -0.000000299 3 9 0.000001066 0.000002859 0.000000872 4 8 0.000000496 0.000000946 0.000000177 5 7 -0.000001952 0.000000907 0.000001044 6 7 -0.000002192 0.000001403 0.000000991 7 7 -0.000002777 0.000002325 0.000001684 8 7 0.000000526 -0.000000902 -0.000000449 9 7 0.000001315 0.000001252 0.000000190 10 6 -0.000002618 0.000002149 0.000001715 11 6 -0.000002647 0.000000903 0.000001176 12 6 -0.000001350 -0.000000167 0.000000280 13 6 -0.000000152 -0.000000049 0.000000029 14 6 0.000000535 -0.000000977 -0.000000621 15 6 0.000001913 -0.000000867 -0.000000862 16 6 0.000000565 -0.000001649 -0.000000703 17 6 0.000000155 -0.000002766 -0.000001232 18 6 0.000000519 -0.000001451 -0.000000814 19 6 0.000001083 0.000000765 -0.000000067 20 6 0.000000590 -0.000000917 -0.000000562 21 6 0.000000222 -0.000001411 -0.000000617 22 6 0.000000331 -0.000000886 -0.000000448 23 6 0.000000987 0.000000221 -0.000000202 24 6 0.000001422 0.000000744 -0.000000087 25 6 0.000001221 0.000000110 -0.000000273 26 6 -0.000000003 0.000000383 0.000000159 27 6 0.000000488 0.000001491 0.000000477 28 6 0.000000502 0.000001862 0.000000651 29 6 0.000000088 0.000001163 0.000000458 30 6 -0.000000449 0.000000134 0.000000167 31 6 -0.000000526 -0.000000263 0.000000042 32 1 -0.000002776 0.000002941 0.000002003 33 1 -0.000002596 0.000000850 0.000001064 34 1 0.000000417 0.000000464 0.000000112 35 1 0.000000049 -0.000001839 -0.000000797 36 1 -0.000000010 -0.000003303 -0.000001378 37 1 -0.000000267 -0.000002303 -0.000000847 38 1 0.000000029 -0.000001298 -0.000000546 39 1 0.000001841 0.000001595 0.000000133 40 1 0.000001556 0.000000572 -0.000000168 41 1 0.000000849 0.000002013 0.000000580 42 1 0.000000118 0.000001508 0.000000576 43 1 -0.000000808 -0.000000453 0.000000033 44 1 -0.000001885 -0.000000962 0.000000211 45 1 -0.000001449 -0.000000557 0.000000128 46 1 0.000002268 -0.000000215 -0.000000689 47 1 0.000002284 -0.000001628 -0.000001331 48 1 0.000001954 -0.000000613 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000050 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= -3.23D-11 DEPred=-2.64D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00219 0.00349 0.00463 0.00614 0.00757 Eigenvalues --- 0.00849 0.01027 0.01156 0.01619 0.01672 Eigenvalues --- 0.01803 0.01882 0.01971 0.02052 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02313 0.02437 0.02485 Eigenvalues --- 0.02511 0.03164 0.03598 0.04523 0.04769 Eigenvalues --- 0.05148 0.05367 0.05535 0.05578 0.05625 Eigenvalues --- 0.05690 0.06072 0.06828 0.07198 0.08081 Eigenvalues --- 0.08429 0.08907 0.08992 0.09538 0.12884 Eigenvalues --- 0.14742 0.15509 0.15807 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16086 0.16408 0.17757 0.18230 Eigenvalues --- 0.19337 0.20563 0.21640 0.21983 0.22244 Eigenvalues --- 0.22724 0.22887 0.23093 0.23639 0.23873 Eigenvalues --- 0.24385 0.24548 0.24720 0.24964 0.25030 Eigenvalues --- 0.25174 0.25323 0.25959 0.26527 0.28608 Eigenvalues --- 0.29333 0.30261 0.30840 0.30953 0.32601 Eigenvalues --- 0.33451 0.34169 0.34510 0.34562 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35460 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35779 Eigenvalues --- 0.35968 0.36029 0.36172 0.37528 0.38378 Eigenvalues --- 0.38745 0.39588 0.41062 0.42533 0.42923 Eigenvalues --- 0.43618 0.43743 0.45660 0.45802 0.45903 Eigenvalues --- 0.46787 0.47201 0.47528 0.47635 0.48035 Eigenvalues --- 0.48182 0.49776 0.50739 0.52083 0.53480 Eigenvalues --- 0.54122 0.54879 0.56049 0.60339 0.62589 Eigenvalues --- 0.66791 0.71673 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.85043614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18882738D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.337753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947519 6.664968 2 9 0 -2.011432 10.803172 2.889719 3 9 0 2.350512 9.529326 -0.057326 4 8 0 1.107020 8.410679 4.442309 5 7 0 1.134146 11.170765 5.057474 6 7 0 2.182768 10.901507 5.860792 7 7 0 2.701609 12.555769 4.412618 8 7 0 -0.483078 7.355954 6.490682 9 7 0 3.712708 4.224921 12.039304 10 6 0 3.095471 11.756175 5.439163 11 6 0 1.462078 12.153100 4.199053 12 6 0 -0.086751 10.392969 5.137945 13 6 0 -0.044988 9.172823 4.182738 14 6 0 -1.330255 8.307990 4.366147 15 6 0 -1.303612 7.079411 3.446989 16 6 0 -1.463268 7.860869 5.798777 17 6 0 -2.194703 7.255961 8.035851 18 6 0 -0.876007 7.013146 7.769683 19 6 0 2.938087 4.698222 11.320452 20 6 0 0.107469 6.424422 8.696817 21 6 0 -0.143005 6.371955 10.074295 22 6 0 0.779593 5.803745 10.938388 23 6 0 1.975767 5.285712 10.427641 24 6 0 2.242412 5.340220 9.055304 25 6 0 1.310178 5.907519 8.199266 26 6 0 0.061123 9.664453 2.744142 27 6 0 1.175336 9.353112 1.965867 28 6 0 1.265907 9.842401 0.671857 29 6 0 0.286735 10.640932 0.103435 30 6 0 -0.829755 10.957575 0.870875 31 6 0 -0.920160 10.467496 2.162853 32 1 0 4.075926 11.808974 5.890732 33 1 0 0.774347 12.537251 3.458021 34 1 0 0.973659 7.975162 5.303818 35 1 0 -2.195497 8.928296 4.118797 36 1 0 -2.751218 7.051464 8.938409 37 1 0 -1.057107 6.792484 10.479352 38 1 0 0.584378 5.766260 12.004020 39 1 0 3.171406 4.937479 8.667840 40 1 0 1.505823 5.947226 7.134003 41 1 0 1.965627 8.736282 2.373681 42 1 0 0.400112 11.002534 -0.911411 43 1 0 -1.629011 11.578396 0.483648 44 1 0 -0.935037 11.038175 4.903734 45 1 0 -0.171274 10.052956 6.171623 46 1 0 -0.415697 6.478953 3.655574 47 1 0 -2.191491 6.465249 3.611224 48 1 0 -1.283156 7.386047 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828338 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660498 4.226026 4.800454 0.000000 5 N 5.455311 3.837831 5.507726 2.827939 0.000000 6 N 5.987675 5.140842 6.077428 3.061626 1.348120 7 N 7.641825 5.253911 5.409530 4.441325 2.188839 8 N 2.555507 5.214030 7.458497 2.799408 4.384322 9 N 9.343823 12.639385 13.278581 9.056738 10.180357 10 C 7.260456 5.786912 5.977057 4.017462 2.082112 11 C 6.584031 3.949929 5.078412 3.767088 1.345142 12 C 4.072488 2.987839 5.803186 2.416293 1.449838 13 C 4.022183 2.863012 4.882996 1.405475 2.479373 14 C 2.842632 2.978217 5.882756 2.440625 3.840141 15 C 3.723272 3.831182 5.624493 2.928153 5.027475 16 C 1.734116 4.173757 7.184887 2.957816 4.272178 17 C 1.716956 6.252917 9.556499 5.014807 5.939500 18 C 2.539532 6.282319 8.831967 4.117877 5.355613 19 C 8.188709 11.525859 12.374919 8.027702 9.185473 20 C 3.984514 7.575327 9.555453 4.800537 6.068497 21 C 4.696658 8.645510 10.901209 6.118678 7.058908 22 C 6.071681 9.877508 11.715522 7.007307 7.969678 23 C 6.755360 10.156791 11.317386 6.807668 8.011297 24 C 6.293537 9.271109 10.029971 5.656550 7.155847 25 C 4.977569 7.949327 9.075852 4.519049 6.132178 26 C 5.240840 2.369252 3.620467 2.355764 2.961732 27 C 6.417439 3.621003 2.346359 2.650587 3.586585 28 C 7.575757 4.072216 1.343909 4.036259 4.584271 29 C 7.801880 3.615422 2.349614 4.946992 5.053843 30 C 6.868983 2.344340 3.607707 4.795093 4.629251 31 C 5.549121 1.353472 4.062838 3.679113 3.618507 32 H 8.065826 6.861024 6.599488 4.739277 3.123412 33 H 6.731889 3.330250 4.887696 4.255360 2.134242 34 H 4.165479 4.768258 5.749175 0.974504 3.209100 35 H 2.834441 2.249371 6.202213 3.358453 4.122658 36 H 2.452819 7.156064 10.634411 6.078518 6.864863 37 H 4.417722 8.637065 11.407179 6.614218 7.305320 38 H 6.771089 10.732157 12.757584 8.027800 8.818470 39 H 7.120636 9.729072 9.893808 5.846360 7.485922 40 H 4.918540 7.346104 8.078376 3.670540 5.633425 41 H 6.582492 4.511688 2.585894 2.263282 3.717635 42 H 8.834338 4.505982 2.589182 5.989970 6.016202 43 H 7.291891 2.556638 4.508652 5.761189 5.359206 44 H 4.094748 2.295672 6.138695 3.359560 2.079119 45 H 3.531331 3.836652 6.740430 2.705852 2.048157 46 H 4.207395 4.672449 5.544575 2.582476 5.136189 47 H 3.481061 4.401200 6.593680 3.918618 5.940823 48 H 4.619238 3.528188 4.881580 3.307366 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480451 6.441945 0.000000 9 N 9.224507 11.339827 7.628577 0.000000 10 C 1.319566 1.359512 5.768332 10.033076 0.000000 11 C 2.201648 1.320678 5.661078 11.375011 2.088874 12 C 2.435536 3.602604 3.348199 10.005471 3.474997 13 C 3.281328 4.363595 2.969771 10.016368 4.256148 14 C 4.615368 5.856766 2.477444 10.048893 5.712127 15 C 5.708740 6.853082 3.164462 10.350819 6.722560 16 C 4.747937 6.427264 1.301709 8.885664 6.007066 17 C 6.097798 8.074011 2.308075 7.753215 7.414895 18 C 5.302766 7.402020 1.381215 6.860041 6.610619 19 C 8.298141 10.464948 6.488034 1.157928 9.188527 20 C 5.691590 7.916902 2.466481 5.385886 6.925898 21 C 6.609060 8.853585 3.731781 4.830893 7.807817 22 C 7.330625 9.584866 4.877067 3.508256 8.428297 23 C 7.241279 9.463672 5.082467 2.596092 8.246548 24 C 6.413765 8.592412 4.250737 3.508549 7.414086 25 C 5.582991 7.776504 2.869319 4.832098 6.709115 26 C 3.968021 4.256253 4.434172 11.372010 4.565711 27 C 4.310787 4.309653 5.216600 11.584935 4.639550 28 C 5.374698 4.839100 6.565066 12.913627 5.453168 29 C 6.067125 5.297856 7.223615 13.977390 6.132109 30 C 5.829040 5.250590 6.683868 13.809287 6.075724 31 C 4.846780 4.747582 5.348162 12.568909 5.340430 32 H 2.099629 2.152039 6.401082 9.770093 1.080738 33 H 3.229956 2.150800 6.133839 12.303138 3.150019 34 H 3.214913 4.976144 1.978420 8.181287 4.337796 35 H 5.108553 6.101356 3.321216 10.943630 6.142851 36 H 6.974151 8.972930 3.350902 7.706311 8.280266 37 H 6.979395 9.173258 4.068968 5.637105 8.202782 38 H 8.164855 10.402379 5.836393 3.487609 9.234826 39 H 6.665325 8.738762 4.893290 3.488196 7.544849 40 H 5.159866 7.246287 2.520734 5.647889 6.256465 41 H 4.110388 4.391744 4.985093 10.808743 4.448987 42 H 7.003627 6.004557 8.298707 14.987672 6.939937 43 H 6.625822 5.928434 7.431463 14.701726 6.849049 44 H 3.264253 3.971081 4.035024 10.905884 4.128826 45 H 2.521541 4.196621 2.733650 9.136792 3.756205 46 H 5.583368 6.871565 2.968418 9.613079 6.584722 47 H 6.623827 7.853604 3.464579 10.531436 7.699820 48 H 6.029624 6.830796 4.169459 11.308862 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827260 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956862 2.518794 1.506664 2.483359 17 C 7.216304 4.762577 4.810625 3.914174 4.677913 18 C 6.680956 4.355706 4.268603 3.669744 4.344298 19 C 10.414803 8.933263 8.936876 8.922529 9.254918 20 C 7.408279 5.334103 5.287141 4.936555 5.475478 21 C 8.397404 6.367046 6.524179 6.143349 6.765256 22 C 9.284327 7.446924 7.594039 7.342823 7.879603 23 C 9.285484 7.636684 7.628361 7.536953 7.918409 24 C 8.402823 6.804482 6.607794 6.599985 6.859466 25 C 7.418360 5.607349 5.350811 5.237074 5.548817 26 C 3.205122 2.506571 1.523981 2.531171 3.006482 27 C 3.592948 3.568787 2.536969 3.623756 3.675407 28 C 4.221247 4.698803 3.806976 4.768884 4.683791 29 C 4.521302 5.054431 4.348115 5.121327 5.137411 30 C 4.214089 4.367920 3.843129 4.414491 4.679857 31 C 3.558431 3.090517 2.553829 3.112258 3.643509 32 H 3.132475 4.460902 5.181551 6.618764 7.568361 33 H 1.081515 2.856847 3.537782 4.810477 5.840038 34 H 4.349049 2.645331 1.931024 2.509585 3.071831 35 H 4.876849 2.762379 2.165311 1.092980 2.159899 36 H 8.138799 5.719140 5.868582 4.950108 5.679088 37 H 8.632766 6.514270 6.807183 6.304176 7.042530 38 H 10.123220 8.306614 8.554135 8.274256 8.860681 39 H 8.657774 7.268984 6.956973 7.080244 7.202149 40 H 6.865036 5.126907 4.638906 4.612762 4.771671 41 H 3.906429 3.820736 2.739676 3.875073 3.819048 42 H 5.344943 6.099451 5.431050 6.173115 6.106489 43 H 4.867171 5.044431 4.688196 5.085136 5.397049 44 H 2.736018 1.091208 2.188964 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765480 4.189008 46 H 6.001446 4.198233 2.769885 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239786 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421155 25 C 4.155710 3.758882 2.487239 3.722135 1.400448 26 C 3.861020 6.236327 5.758794 10.319568 6.777484 27 C 4.886738 7.252579 6.585417 10.596393 7.417765 28 C 6.136789 8.537793 7.935466 11.943674 8.799122 29 C 6.574814 8.974341 8.560617 12.967920 9.573782 30 C 5.854498 8.179359 7.946963 12.750286 9.092482 31 C 4.506596 6.813994 6.585668 11.490527 7.752106 32 H 6.802843 8.040663 7.145073 9.018832 7.253701 33 H 5.688111 7.593669 7.199294 11.311497 8.078142 34 H 2.489309 4.244970 3.229122 7.127216 3.829820 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734892 2.724664 4.588568 2.160819 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879617 4.636446 2.673580 3.405811 40 H 3.776289 4.027407 2.685774 4.597580 2.150696 41 H 4.924931 7.180519 6.337264 9.863890 6.984232 42 H 7.639952 10.041084 9.638728 13.993003 10.647196 43 H 6.488303 8.720048 8.631039 13.624666 9.850632 44 H 3.342963 5.069719 4.941458 9.816841 6.063086 45 H 2.571674 3.923365 3.505836 8.053058 4.429510 46 H 2.756885 4.791183 4.174103 8.553901 5.068609 47 H 2.695078 4.494725 4.395846 9.426937 5.581230 48 H 3.437677 5.711742 5.399169 10.229315 6.520994 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038243 9.086635 9.048503 7.955362 6.740406 27 C 8.739102 9.657160 9.422635 8.215964 7.123591 28 C 10.121011 11.043048 10.790859 9.565845 8.493947 29 C 10.854810 11.875921 11.752466 10.585754 9.433722 30 C 10.305459 11.423957 11.461796 10.391235 9.153562 31 C 8.942502 10.082150 10.175657 9.154054 7.887083 32 H 8.053742 8.509255 8.218709 7.431088 6.914179 33 H 9.089966 10.064592 10.129355 9.234828 8.168223 34 H 5.155062 6.041614 5.872898 4.756711 3.573795 35 H 6.798202 8.069746 8.394604 7.545756 6.169690 36 H 2.924849 4.245391 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326813 9.130206 8.762009 7.500262 6.509144 42 H 11.934109 12.945623 12.796048 11.609964 10.478159 43 H 11.013435 12.183988 12.307531 11.286100 10.016409 44 H 7.009680 8.170450 8.489827 7.732943 6.498088 45 H 5.364831 6.456159 6.741668 6.029210 4.846719 46 H 6.425401 7.411073 7.280372 6.125303 4.893906 47 H 6.780581 7.934246 8.075945 7.110780 5.798523 48 H 7.825681 8.926528 8.915941 7.805374 6.523545 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463447 6.245020 7.015348 7.070329 33 H 3.044877 3.539217 3.907244 3.884204 3.429554 34 H 3.199745 3.616812 5.002705 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065984 36 H 7.287381 8.326568 9.605337 10.008507 9.167051 37 H 8.326591 9.166244 10.530211 11.147920 10.474851 38 H 10.060569 10.676106 12.062227 12.863706 12.365130 39 H 8.191969 8.270341 9.572091 10.686428 10.632192 40 H 5.930921 6.198299 7.549125 8.540840 8.353760 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969246 4.035038 45 H 3.457249 4.471188 5.688343 6.113787 5.417551 46 H 3.347459 3.694223 4.800328 5.516627 5.289996 47 H 4.007618 4.731011 5.656734 5.990202 5.435516 48 H 2.667858 3.178202 3.938755 4.281076 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966554 4.925378 0.000000 35 H 2.796665 7.125224 4.720292 3.515151 0.000000 36 H 7.805780 8.861836 8.518105 5.285658 5.201921 37 H 9.093328 8.518723 9.255034 5.684091 6.805460 38 H 11.009715 9.277801 10.904884 7.065656 8.938843 39 H 9.467674 7.466454 9.520748 5.037287 8.088514 40 H 7.143568 6.520065 7.581314 2.783038 5.628323 41 H 3.371842 5.124886 4.128233 3.185750 4.516332 42 H 3.388286 7.773745 4.646218 6.937074 6.028486 43 H 2.134549 7.863589 3.942389 6.556770 4.534121 44 H 2.799701 5.165080 2.694311 3.631148 2.580014 45 H 4.099135 4.604477 3.798625 2.526101 3.094581 46 H 4.288494 7.319818 6.177233 2.624053 3.062932 47 H 4.442076 8.545881 6.759354 3.893954 2.514806 48 H 3.111715 7.776601 5.647135 3.725493 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304688 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294411 4.960135 4.302289 0.000000 40 H 4.753695 4.298188 4.959725 2.479196 0.000000 41 H 8.257293 8.866632 10.172134 7.449916 5.536327 42 H 11.070717 12.231005 13.937750 11.671633 9.565951 43 H 9.655851 11.097123 13.091944 11.581312 9.260912 44 H 5.955751 7.009159 8.973058 8.261347 6.070391 45 H 4.829096 5.474660 7.277611 6.600963 4.538264 46 H 5.804375 6.861024 8.438283 6.353444 4.009294 47 H 5.388492 6.968865 8.867528 7.527556 5.133074 48 H 6.710695 8.105459 9.918232 8.070890 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506729 0.000000 45 H 4.552399 7.169208 6.066715 1.778070 0.000000 46 H 3.522710 6.479636 6.126791 4.755431 4.377641 47 H 4.895991 6.910686 6.020165 4.915374 4.848562 48 H 3.518288 5.183625 4.622042 4.442278 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923985227 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000016 0.000000 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 2 cycles NFock= 2 Conv=0.90D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000034 -0.000003015 -0.000001242 2 9 -0.000001007 -0.000001324 -0.000000288 3 9 0.000001006 0.000002933 0.000000949 4 8 0.000000392 0.000000871 0.000000307 5 7 -0.000001920 0.000000675 0.000000860 6 7 -0.000002141 0.000001583 0.000001212 7 7 -0.000002961 0.000002216 0.000001638 8 7 0.000000628 -0.000000830 -0.000000601 9 7 0.000001266 0.000001243 0.000000084 10 6 -0.000002558 0.000002043 0.000001763 11 6 -0.000002674 0.000001189 0.000001179 12 6 -0.000001207 -0.000000235 0.000000240 13 6 -0.000000195 -0.000000018 0.000000068 14 6 0.000000610 -0.000001051 -0.000000615 15 6 0.000001810 -0.000000908 -0.000000887 16 6 0.000000409 -0.000001611 -0.000000720 17 6 0.000000140 -0.000002583 -0.000001021 18 6 0.000000488 -0.000001482 -0.000000861 19 6 0.000001279 0.000000719 0.000000186 20 6 0.000000598 -0.000000926 -0.000000487 21 6 0.000000178 -0.000001377 -0.000000704 22 6 0.000000267 -0.000000807 -0.000000449 23 6 0.000000958 0.000000194 -0.000000227 24 6 0.000001326 0.000000724 -0.000000234 25 6 0.000001199 0.000000132 -0.000000286 26 6 0.000000036 0.000000342 0.000000081 27 6 0.000000482 0.000001472 0.000000511 28 6 0.000000583 0.000001808 0.000000563 29 6 0.000000079 0.000001197 0.000000455 30 6 -0.000000450 0.000000068 0.000000207 31 6 -0.000000517 -0.000000264 0.000000000 32 1 -0.000002782 0.000002960 0.000002015 33 1 -0.000002546 0.000000854 0.000001062 34 1 0.000000547 0.000000553 0.000000054 35 1 0.000000115 -0.000001760 -0.000000743 36 1 0.000000045 -0.000003317 -0.000001362 37 1 -0.000000249 -0.000002244 -0.000000861 38 1 0.000000073 -0.000001273 -0.000000496 39 1 0.000001843 0.000001536 0.000000142 40 1 0.000001506 0.000000553 -0.000000202 41 1 0.000000865 0.000002041 0.000000618 42 1 0.000000138 0.000001508 0.000000587 43 1 -0.000000824 -0.000000464 0.000000048 44 1 -0.000001866 -0.000000894 0.000000140 45 1 -0.000001512 -0.000000599 0.000000172 46 1 0.000002250 -0.000000190 -0.000000725 47 1 0.000002297 -0.000001617 -0.000001314 48 1 0.000001961 -0.000000623 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000306 RMS 0.000000069 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 2.27D-11 DEPred=-5.34D-12 R=-4.26D+00 Trust test=-4.26D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00219 0.00349 0.00463 0.00614 0.00757 Eigenvalues --- 0.00849 0.01027 0.01156 0.01619 0.01672 Eigenvalues --- 0.01803 0.01882 0.01971 0.02052 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02313 0.02437 0.02485 Eigenvalues --- 0.02511 0.03164 0.03598 0.04523 0.04769 Eigenvalues --- 0.05148 0.05367 0.05535 0.05578 0.05625 Eigenvalues --- 0.05690 0.06072 0.06828 0.07198 0.08081 Eigenvalues --- 0.08429 0.08907 0.08992 0.09538 0.12884 Eigenvalues --- 0.14742 0.15509 0.15807 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16086 0.16408 0.17757 0.18230 Eigenvalues --- 0.19337 0.20563 0.21640 0.21983 0.22244 Eigenvalues --- 0.22724 0.22887 0.23093 0.23639 0.23873 Eigenvalues --- 0.24385 0.24548 0.24720 0.24964 0.25030 Eigenvalues --- 0.25174 0.25323 0.25959 0.26527 0.28608 Eigenvalues --- 0.29333 0.30261 0.30840 0.30953 0.32601 Eigenvalues --- 0.33451 0.34169 0.34510 0.34562 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35460 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35779 Eigenvalues --- 0.35968 0.36029 0.36172 0.37528 0.38378 Eigenvalues --- 0.38745 0.39588 0.41062 0.42533 0.42923 Eigenvalues --- 0.43618 0.43743 0.45660 0.45802 0.45903 Eigenvalues --- 0.46787 0.47201 0.47528 0.47635 0.48035 Eigenvalues --- 0.48182 0.49776 0.50739 0.52083 0.53480 Eigenvalues --- 0.54122 0.54879 0.56049 0.60339 0.62589 Eigenvalues --- 0.66791 0.71673 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-8.76772226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18882740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 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3.14122 D30 0.94811 -0.00000 0.00000 -0.00001 -0.00001 0.94810 D31 3.07511 -0.00000 0.00000 -0.00001 -0.00001 3.07510 D32 -1.09246 -0.00000 0.00000 -0.00001 -0.00001 -1.09246 D33 3.06872 -0.00000 0.00000 -0.00001 -0.00001 3.06872 D34 -1.08746 -0.00000 0.00000 -0.00001 -0.00001 -1.08747 D35 1.02816 0.00000 0.00000 -0.00000 -0.00000 1.02815 D36 -1.10932 -0.00000 0.00000 -0.00001 -0.00001 -1.10932 D37 1.01769 -0.00000 0.00000 -0.00001 -0.00001 1.01768 D38 3.13331 -0.00000 0.00000 -0.00001 -0.00001 3.13330 D39 -1.00990 -0.00000 0.00000 -0.00000 -0.00000 -1.00990 D40 1.11317 -0.00000 0.00000 -0.00000 -0.00000 1.11316 D41 -3.10525 -0.00000 0.00000 -0.00000 -0.00000 -3.10525 D42 -3.12554 -0.00000 0.00000 -0.00000 -0.00000 -3.12554 D43 -1.00248 0.00000 0.00000 -0.00000 -0.00000 -1.00248 D44 1.06230 -0.00000 0.00000 -0.00000 -0.00000 1.06229 D45 1.05324 -0.00000 0.00000 -0.00000 -0.00000 1.05324 D46 -3.10688 0.00000 0.00000 -0.00000 -0.00000 -3.10688 D47 -1.04211 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.512842D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963058 7.947518 6.664969 2 9 0 -2.011440 10.803159 2.889707 3 9 0 2.350528 9.529341 -0.057313 4 8 0 1.107016 8.410682 4.442312 5 7 0 1.134138 11.170764 5.057481 6 7 0 2.182752 10.901507 5.860810 7 7 0 2.701610 12.555762 4.412634 8 7 0 -0.483080 7.355953 6.490678 9 7 0 3.712717 4.224921 12.039290 10 6 0 3.095461 11.756171 5.439186 11 6 0 1.462080 12.153095 4.199060 12 6 0 -0.086761 10.392970 5.137943 13 6 0 -0.044993 9.172822 4.182738 14 6 0 -1.330259 8.307988 4.366145 15 6 0 -1.303613 7.079408 3.446986 16 6 0 -1.463272 7.860866 5.798774 17 6 0 -2.194702 7.255966 8.035853 18 6 0 -0.876006 7.013149 7.769681 19 6 0 2.938095 4.698223 11.320441 20 6 0 0.107471 6.424425 8.696814 21 6 0 -0.142987 6.371984 10.074295 22 6 0 0.779612 5.803774 10.938387 23 6 0 1.975772 5.285713 10.427633 24 6 0 2.242401 5.340196 9.055292 25 6 0 1.310166 5.907496 8.199256 26 6 0 0.061121 9.664452 2.744141 27 6 0 1.175341 9.353117 1.965873 28 6 0 1.265917 9.842408 0.671863 29 6 0 0.286743 10.640933 0.103436 30 6 0 -0.829753 10.957569 0.870870 31 6 0 -0.920163 10.467489 2.162848 32 1 0 4.075912 11.808970 5.890764 33 1 0 0.774356 12.537246 3.458021 34 1 0 0.973654 7.975163 5.303820 35 1 0 -2.195502 8.928292 4.118794 36 1 0 -2.751214 7.051469 8.938413 37 1 0 -1.057078 6.792534 10.479356 38 1 0 0.584410 5.766309 12.004021 39 1 0 3.171385 4.937434 8.667823 40 1 0 1.505798 5.947185 7.133991 41 1 0 1.965633 8.736293 2.373692 42 1 0 0.400124 11.002537 -0.911408 43 1 0 -1.629010 11.578386 0.483639 44 1 0 -0.935045 11.038176 4.903725 45 1 0 -0.171292 10.052957 6.171620 46 1 0 -0.415698 6.478951 3.655573 47 1 0 -2.191492 6.465246 3.611220 48 1 0 -1.283156 7.386045 2.398814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828339 0.000000 3 F 8.713520 5.416116 0.000000 4 O 4.660496 4.226026 4.800452 0.000000 5 N 5.455304 3.837843 5.507721 2.827936 0.000000 6 N 5.987660 5.140853 6.077431 3.061626 1.348120 7 N 7.641818 5.253928 5.409520 4.441317 2.188839 8 N 2.555507 5.214030 7.458494 2.799404 4.384316 9 N 9.343823 12.639385 13.278562 9.056729 10.180346 10 C 7.260443 5.786926 5.977056 4.017458 2.082112 11 C 6.584028 3.949946 5.078399 3.767081 1.345142 12 C 4.072484 2.987844 5.803181 2.416293 1.449838 13 C 4.022182 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978214 5.882761 2.440626 3.840141 15 C 3.723276 3.831175 5.624502 2.928156 5.027476 16 C 1.734116 4.173757 7.184889 2.957815 4.272175 17 C 1.716956 6.252918 9.556499 5.014802 5.939488 18 C 2.539531 6.282319 8.831964 4.117871 5.355602 19 C 8.188708 11.525859 12.374903 8.027693 9.185462 20 C 3.984514 7.575327 9.555445 4.800530 6.068485 21 C 4.696659 8.645504 10.901193 6.118663 7.058878 22 C 6.071682 9.877503 11.715504 7.007293 7.969650 23 C 6.755360 10.156791 11.317372 6.807660 8.011286 24 C 6.293534 9.271115 10.029964 5.656551 7.155855 25 C 4.977567 7.949333 9.075849 4.519053 6.132187 26 C 5.240841 2.369252 3.620467 2.355763 2.961736 27 C 6.417441 3.621003 2.346359 2.650585 3.586583 28 C 7.575760 4.072216 1.343909 4.036257 4.584270 29 C 7.801885 3.615422 2.349614 4.946990 5.053846 30 C 6.868987 2.344340 3.607707 4.795092 4.629258 31 C 5.549123 1.353472 4.062838 3.679113 3.618515 32 H 8.065810 6.861039 6.599491 4.739274 3.123412 33 H 6.731893 3.330270 4.887676 4.255352 2.134242 34 H 4.165476 4.768259 5.749173 0.974504 3.209097 35 H 2.834443 2.249369 6.202219 3.358453 4.122658 36 H 2.452820 7.156066 10.634411 6.078512 6.864850 37 H 4.417725 8.637053 11.407159 6.614197 7.305275 38 H 6.771092 10.732149 12.757561 8.027781 8.818433 39 H 7.120633 9.729081 9.893806 5.846367 7.485943 40 H 4.918535 7.346114 8.078382 3.670556 5.633454 41 H 6.582493 4.511687 2.585895 2.263280 3.717628 42 H 8.834344 4.505982 2.589182 5.989969 6.016204 43 H 7.291895 2.556638 4.508652 5.761188 5.359214 44 H 4.094751 2.295676 6.138687 3.359559 2.079119 45 H 3.531320 3.836652 6.740427 2.705854 2.048157 46 H 4.207398 4.672443 5.544583 2.582480 5.136190 47 H 3.481067 4.401192 6.593691 3.918621 5.940823 48 H 4.619243 3.528179 4.881591 3.307369 5.218804 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480440 6.441935 0.000000 9 N 9.224489 11.339802 7.628575 0.000000 10 C 1.319566 1.359512 5.768319 10.033050 0.000000 11 C 2.201648 1.320678 5.661072 11.374995 2.088875 12 C 2.435536 3.602603 3.348199 10.005471 3.474996 13 C 3.281330 4.363595 2.969768 10.016362 4.256149 14 C 4.615367 5.856766 2.477443 10.048890 5.712126 15 C 5.708741 6.853082 3.164462 10.350814 6.722561 16 C 4.747930 6.427260 1.301709 8.885662 6.007058 17 C 6.097776 8.073996 2.308075 7.753215 7.414873 18 C 5.302746 7.402004 1.381215 6.860040 6.610599 19 C 8.298123 10.464924 6.488033 1.157928 9.188501 20 C 5.691570 7.916883 2.466481 5.385886 6.925874 21 C 6.609016 8.853544 3.731778 4.830894 7.807769 22 C 7.330584 9.584824 4.877065 3.508257 8.428250 23 C 7.241260 9.463649 5.082466 2.596092 8.246522 24 C 6.413770 8.592411 4.250737 3.508548 7.414085 25 C 5.582999 7.776506 2.869320 4.832098 6.709117 26 C 3.968028 4.256257 4.434170 11.372002 4.565717 27 C 4.310792 4.309649 5.216597 11.584921 4.639551 28 C 5.374704 4.839098 6.565063 12.913612 5.453172 29 C 6.067133 5.297862 7.223613 13.977378 6.132119 30 C 5.829051 5.250604 6.683866 13.809279 6.075738 31 C 4.846791 4.747595 5.348160 12.568904 5.340443 32 H 2.099629 2.152039 6.401067 9.770060 1.080738 33 H 3.229956 2.150799 6.133837 12.303125 3.150020 34 H 3.214910 4.976136 1.978416 8.181279 4.337788 35 H 5.108552 6.101359 3.321216 10.943628 6.142851 36 H 6.974126 8.972914 3.350902 7.706310 8.280242 37 H 6.979335 9.173202 4.068964 5.637107 8.202718 38 H 8.164803 10.402325 5.836391 3.487610 9.234765 39 H 6.665349 8.738777 4.893292 3.488195 7.544867 40 H 5.159900 7.246312 2.520737 5.647888 6.256493 41 H 4.110388 4.391730 4.985089 10.808726 4.448981 42 H 7.003636 6.004563 8.298705 14.987659 6.939946 43 H 6.625834 5.928452 7.431462 14.701720 6.849065 44 H 3.264252 3.971082 4.035029 10.905889 4.128827 45 H 2.521540 4.196621 2.733650 9.136798 3.756205 46 H 5.583370 6.871563 2.968416 9.613073 6.584722 47 H 6.623827 7.853604 3.464580 10.531434 7.699819 48 H 6.029628 6.830798 4.169458 11.308856 6.893051 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956862 2.518793 1.506664 2.483360 17 C 7.216294 4.762572 4.810622 3.914175 4.677917 18 C 6.680945 4.355703 4.268599 3.669743 4.344299 19 C 10.414788 8.933263 8.936871 8.922527 9.254914 20 C 7.408266 5.334101 5.287136 4.936554 5.475478 21 C 8.397373 6.367029 6.524167 6.143346 6.765259 22 C 9.284297 7.446910 7.594028 7.342820 7.879604 23 C 9.285469 7.636683 7.628357 7.536950 7.918406 24 C 8.402826 6.804494 6.607797 6.599984 6.859459 25 C 7.418366 5.607363 5.350816 5.237074 5.548810 26 C 3.205124 2.506570 1.523982 2.531172 3.006483 27 C 3.592940 3.568784 2.536968 3.623759 3.675413 28 C 4.221240 4.698800 3.806976 4.768888 4.683797 29 C 4.521303 5.054429 4.348115 5.121330 5.137413 30 C 4.214099 4.367920 3.843129 4.414492 4.679855 31 C 3.558442 3.090519 2.553829 3.112257 3.643506 32 H 3.132476 4.460901 5.181552 6.618763 7.568362 33 H 1.081515 2.856848 3.537781 4.810480 5.840040 34 H 4.349043 2.645333 1.931024 2.509586 3.071833 35 H 4.876853 2.762378 2.165311 1.092980 2.159899 36 H 8.138789 5.719135 5.868579 4.950109 5.679093 37 H 8.632722 6.514242 6.807165 6.304172 7.042536 38 H 10.123180 8.306594 8.554120 8.274252 8.860684 39 H 8.657790 7.269005 6.956981 7.080244 7.202139 40 H 6.865060 5.126935 4.638921 4.612763 4.771659 41 H 3.906415 3.820731 2.739675 3.875076 3.819057 42 H 5.344943 6.099449 5.431050 6.173118 6.106493 43 H 4.867184 5.044432 4.688196 5.085136 5.397046 44 H 2.736020 1.091208 2.188964 2.810537 4.234356 45 H 3.312020 1.091441 2.178588 2.765477 4.189007 46 H 6.001445 4.198234 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502151 2.169639 1.092015 48 H 5.788089 4.239786 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721213 1.401048 22 C 5.973088 4.402285 3.774170 2.455047 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861021 6.236325 5.758791 10.319561 6.777480 27 C 4.886739 7.252577 6.585413 10.596381 7.417759 28 C 6.136790 8.537792 7.935462 11.943661 8.799115 29 C 6.574816 8.974342 8.560615 12.967910 9.573777 30 C 5.854499 8.179360 7.946961 12.750280 9.092479 31 C 4.506597 6.813994 6.585666 11.490523 7.752104 32 H 6.802834 8.040637 7.145049 9.018799 7.253672 33 H 5.688113 7.593666 7.199289 11.311485 8.078135 34 H 2.489308 4.244965 3.229116 7.127208 3.829813 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734898 2.724664 4.588569 2.160818 38 H 6.861871 5.068422 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027401 2.685773 4.597581 2.150696 41 H 4.924932 7.180517 6.337258 9.863874 6.984223 42 H 7.639954 10.041085 9.638726 13.992992 10.647191 43 H 6.488304 8.720049 8.631038 13.624661 9.850630 44 H 3.342968 5.069721 4.941460 9.816845 6.063089 45 H 2.571671 3.923354 3.505831 8.053063 4.429509 46 H 2.756885 4.791185 4.174104 8.553895 5.068608 47 H 2.695079 4.494733 4.395851 9.426936 5.581233 48 H 3.437678 5.711746 5.399170 10.229310 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038231 9.086623 9.048496 7.955363 6.740409 27 C 8.739088 9.657145 9.422624 8.215961 7.123591 28 C 10.120997 11.043032 10.790848 9.565841 8.493947 29 C 10.854798 11.875908 11.752457 10.585751 9.433723 30 C 10.305449 11.423947 11.461791 10.391236 9.153564 31 C 8.942492 10.082141 10.175653 9.154056 7.887086 32 H 8.053686 8.509199 8.218676 7.431085 6.914179 33 H 9.089943 10.064569 10.129344 9.234832 8.168230 34 H 5.155047 6.041600 5.872890 4.756712 3.573799 35 H 6.798200 8.069744 8.394603 7.545756 6.169691 36 H 2.924855 4.245394 5.261185 5.279991 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326796 9.130187 8.761996 7.500257 6.509142 42 H 11.934097 12.945609 12.796038 11.609961 10.478159 43 H 11.013427 12.183980 12.307527 11.286101 10.016412 44 H 7.009671 8.170444 8.489831 7.732958 6.498105 45 H 5.364815 6.456147 6.741672 6.029228 4.846738 46 H 6.425404 7.411074 7.280367 6.125294 4.893897 47 H 6.780591 7.934254 8.075944 7.110771 5.798515 48 H 7.825683 8.926528 8.915937 7.805367 6.523539 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533420 5.463451 6.245027 7.015360 7.070345 33 H 3.044877 3.539205 3.907231 3.884200 3.429562 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742982 4.022204 4.969744 5.021731 4.065987 36 H 7.287380 8.326567 9.605338 10.008509 9.167054 37 H 8.326574 9.166225 10.530192 11.147903 10.474837 38 H 10.060553 10.676086 12.062207 12.863689 12.365117 39 H 8.191974 8.270344 9.572092 10.686430 10.632197 40 H 5.930931 6.198308 7.549132 8.540847 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746501 3.990505 4.917596 4.969240 4.035035 45 H 3.457248 4.471186 5.688341 6.113786 5.417550 46 H 3.347459 3.694228 4.800333 5.516629 5.289994 47 H 4.007619 4.731018 5.656741 5.990206 5.435515 48 H 2.667859 3.178209 3.938762 4.281079 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376339 0.000000 33 H 2.971996 4.165201 0.000000 34 H 4.434404 4.966546 4.925372 0.000000 35 H 2.796667 7.125224 4.720299 3.515152 0.000000 36 H 7.805781 8.861806 8.518103 5.285652 5.201923 37 H 9.093314 8.518649 9.254999 5.684071 6.805455 38 H 11.009702 9.277729 10.904852 7.065639 8.938840 39 H 9.467681 7.466473 9.520763 5.037294 8.088515 40 H 7.143578 6.520094 7.581337 2.783056 5.628324 41 H 3.371842 5.124883 4.128215 3.185748 4.516336 42 H 3.388286 7.773757 4.646213 6.937074 6.028491 43 H 2.134549 7.863607 3.942402 6.556770 4.534122 44 H 2.799699 5.165080 2.694313 3.631151 2.580015 45 H 4.099135 4.604477 3.798627 2.526106 3.094574 46 H 4.288491 7.319818 6.177232 2.624056 3.062932 47 H 4.442073 8.545880 6.759357 3.893956 2.514805 48 H 3.111711 7.776605 5.647136 3.725495 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709138 2.464189 0.000000 39 H 6.294405 4.960135 4.302289 0.000000 40 H 4.753686 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866610 10.172111 7.449916 5.536336 42 H 11.070720 12.230988 13.937732 11.671634 9.565958 43 H 9.655854 11.097110 13.091932 11.581317 9.260920 44 H 5.955753 7.009138 8.973045 8.261370 6.070419 45 H 4.829085 5.474629 7.277592 6.600992 4.538299 46 H 5.804378 6.861029 8.438286 6.353431 4.009278 47 H 5.388500 6.968882 8.867540 7.527542 5.133055 48 H 6.710699 8.105463 9.918234 8.070880 5.680711 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484826 5.966551 4.506726 0.000000 45 H 4.552397 7.169206 6.066713 1.778070 0.000000 46 H 3.522719 6.479638 6.126788 4.755433 4.377642 47 H 4.896000 6.910691 6.020162 4.915376 4.848559 48 H 3.518299 5.183630 4.622038 4.442277 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358967 0.0722496 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928435565 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000023 0.000004 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2201. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000142 -0.000002899 -0.000001240 2 9 -0.000000973 -0.000001331 -0.000000252 3 9 0.000001070 0.000002854 0.000000844 4 8 0.000000486 0.000000753 0.000000245 5 7 -0.000002163 0.000000804 0.000000835 6 7 -0.000001958 0.000001207 0.000001143 7 7 -0.000002893 0.000002042 0.000001819 8 7 0.000000554 -0.000000963 -0.000000508 9 7 0.000001264 0.000001253 0.000000190 10 6 -0.000002674 0.000002524 0.000001522 11 6 -0.000002304 0.000001250 0.000001242 12 6 -0.000001641 -0.000000377 0.000000335 13 6 -0.000000048 0.000000061 -0.000000061 14 6 0.000000524 -0.000001108 -0.000000565 15 6 0.000001919 -0.000000820 -0.000000829 16 6 0.000000397 -0.000001448 -0.000000845 17 6 0.000000204 -0.000002696 -0.000001204 18 6 0.000000391 -0.000001550 -0.000000568 19 6 0.000001084 0.000000814 -0.000000120 20 6 0.000000659 -0.000000925 -0.000000631 21 6 0.000000255 -0.000001465 -0.000000619 22 6 0.000000479 -0.000000961 -0.000000499 23 6 0.000000909 0.000000226 -0.000000141 24 6 0.000001415 0.000000729 0.000000048 25 6 0.000001148 0.000000192 -0.000000259 26 6 -0.000000099 0.000000461 0.000000237 27 6 0.000000537 0.000001466 0.000000436 28 6 0.000000450 0.000001897 0.000000681 29 6 0.000000073 0.000001190 0.000000451 30 6 -0.000000395 0.000000114 0.000000135 31 6 -0.000000424 -0.000000266 0.000000055 32 1 -0.000002865 0.000002919 0.000001966 33 1 -0.000002605 0.000000767 0.000001042 34 1 0.000000464 0.000000591 0.000000074 35 1 0.000000109 -0.000001769 -0.000000768 36 1 0.000000034 -0.000003287 -0.000001380 37 1 -0.000000317 -0.000002273 -0.000000852 38 1 0.000000035 -0.000001295 -0.000000589 39 1 0.000001837 0.000001587 0.000000122 40 1 0.000001550 0.000000578 -0.000000198 41 1 0.000000856 0.000002012 0.000000573 42 1 0.000000102 0.000001490 0.000000600 43 1 -0.000000804 -0.000000465 0.000000023 44 1 -0.000001846 -0.000000892 0.000000134 45 1 -0.000001438 -0.000000543 0.000000218 46 1 0.000002268 -0.000000207 -0.000000723 47 1 0.000002274 -0.000001630 -0.000001311 48 1 0.000001953 -0.000000613 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000057 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 4.55D-13 DEPred=-1.51D-11 R=-3.01D-02 Trust test=-3.01D-02 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00219 0.00349 0.00463 0.00614 0.00757 Eigenvalues --- 0.00849 0.01027 0.01156 0.01619 0.01672 Eigenvalues --- 0.01803 0.01882 0.01971 0.02052 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02313 0.02437 0.02485 Eigenvalues --- 0.02511 0.03164 0.03598 0.04523 0.04769 Eigenvalues --- 0.05148 0.05367 0.05535 0.05578 0.05625 Eigenvalues --- 0.05690 0.06072 0.06828 0.07198 0.08081 Eigenvalues --- 0.08429 0.08907 0.08992 0.09538 0.12884 Eigenvalues --- 0.14742 0.15509 0.15807 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16086 0.16408 0.17757 0.18230 Eigenvalues --- 0.19337 0.20563 0.21640 0.21983 0.22244 Eigenvalues --- 0.22724 0.22887 0.23093 0.23639 0.23873 Eigenvalues --- 0.24385 0.24548 0.24720 0.24964 0.25030 Eigenvalues --- 0.25174 0.25323 0.25959 0.26527 0.28608 Eigenvalues --- 0.29333 0.30261 0.30840 0.30953 0.32601 Eigenvalues --- 0.33451 0.34169 0.34510 0.34562 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35460 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35779 Eigenvalues --- 0.35968 0.36029 0.36172 0.37528 0.38378 Eigenvalues --- 0.38745 0.39588 0.41062 0.42533 0.42923 Eigenvalues --- 0.43618 0.43743 0.45660 0.45802 0.45903 Eigenvalues --- 0.46787 0.47201 0.47528 0.47635 0.48035 Eigenvalues --- 0.48182 0.49776 0.50739 0.52083 0.53480 Eigenvalues --- 0.54122 0.54879 0.56049 0.60339 0.62589 Eigenvalues --- 0.66791 0.71673 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.11647469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18882740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23711 0.00000 0.00000 -0.00000 -0.00000 1.23711 D6 -0.88269 -0.00000 0.00000 -0.00000 -0.00000 -0.88269 D7 -2.98088 0.00000 0.00000 0.00000 0.00000 -2.98088 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 -0.00000 0.00000 -0.00000 -0.00000 -3.07922 D13 0.07110 -0.00000 0.00000 -0.00000 -0.00000 0.07110 D14 -1.57196 0.00000 0.00000 0.00000 0.00000 -1.57196 D15 2.57304 0.00000 0.00000 0.00000 0.00000 2.57304 D16 0.52041 0.00000 0.00000 0.00000 0.00000 0.52041 D17 1.49293 -0.00000 0.00000 0.00000 0.00000 1.49293 D18 -0.64526 0.00000 0.00000 0.00000 0.00000 -0.64526 D19 -2.69789 -0.00000 0.00000 0.00000 0.00000 -2.69789 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 0.00000 0.00000 0.00000 0.00000 -3.12765 D28 0.01258 0.00000 0.00000 0.00000 0.00000 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0.00000 -3.14153 D85 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11653 0.00000 0.00000 -0.00000 -0.00000 -3.11653 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.13870 -0.00000 0.00000 -0.00000 -0.00000 3.13870 D90 0.00094 -0.00000 0.00000 -0.00000 -0.00000 0.00094 D91 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D92 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 0.00000 0.00000 3.14081 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 -0.00000 -0.00000 -3.13388 D99 3.13786 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11092 -0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.988446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947523 6.664970 2 9 0 -2.011435 10.803167 2.889716 3 9 0 2.350517 9.529331 -0.057322 4 8 0 1.107021 8.410682 4.442311 5 7 0 1.134141 11.170768 5.057475 6 7 0 2.182763 10.901513 5.860795 7 7 0 2.701605 12.555772 4.412619 8 7 0 -0.483077 7.355952 6.490681 9 7 0 3.712706 4.224914 12.039300 10 6 0 3.095466 11.756181 5.439166 11 6 0 1.462074 12.153101 4.199053 12 6 0 -0.086754 10.392970 5.137945 13 6 0 -0.044988 9.172823 4.182738 14 6 0 -1.330254 8.307989 4.366147 15 6 0 -1.303607 7.079408 3.446989 16 6 0 -1.463268 7.860868 5.798776 17 6 0 -2.194701 7.255966 8.035853 18 6 0 -0.876006 7.013147 7.769683 19 6 0 2.938086 4.698216 11.320449 20 6 0 0.107469 6.424421 8.696816 21 6 0 -0.142998 6.371968 10.074296 22 6 0 0.779600 5.803756 10.938389 23 6 0 1.975766 5.285708 10.427639 24 6 0 2.242404 5.340203 9.055300 25 6 0 1.310171 5.907504 8.199263 26 6 0 0.061123 9.664453 2.744142 27 6 0 1.175338 9.353114 1.965869 28 6 0 1.265910 9.842405 0.671859 29 6 0 0.286737 10.640933 0.103435 30 6 0 -0.829755 10.957574 0.870874 31 6 0 -0.920161 10.467494 2.162852 32 1 0 4.075920 11.808982 5.890737 33 1 0 0.774344 12.537250 3.458019 34 1 0 0.973659 7.975163 5.303819 35 1 0 -2.195497 8.928292 4.118795 36 1 0 -2.751215 7.051470 8.938412 37 1 0 -1.057093 6.792509 10.479355 38 1 0 0.584391 5.766281 12.004022 39 1 0 3.171393 4.937450 8.667834 40 1 0 1.505810 5.947201 7.133999 41 1 0 1.965629 8.736286 2.373684 42 1 0 0.400115 11.002536 -0.911410 43 1 0 -1.629011 11.578393 0.483645 44 1 0 -0.935042 11.038174 4.903733 45 1 0 -0.171278 10.052957 6.171623 46 1 0 -0.415691 6.478951 3.655577 47 1 0 -2.191485 6.465246 3.611223 48 1 0 -1.283148 7.386043 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828336 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660497 4.226027 4.800454 0.000000 5 N 5.455306 3.837833 5.507725 2.827938 0.000000 6 N 5.987669 5.140844 6.077429 3.061626 1.348120 7 N 7.641819 5.253912 5.409526 4.441323 2.188839 8 N 2.555507 5.214031 7.458497 2.799408 4.384324 9 N 9.343823 12.639387 13.278579 9.056738 10.180362 10 C 7.260450 5.786913 5.977055 4.017461 2.082112 11 C 6.584026 3.949930 5.078408 3.767086 1.345142 12 C 4.072483 2.987840 5.803186 2.416293 1.449838 13 C 4.022181 2.863013 4.882997 1.405475 2.479373 14 C 2.842632 2.978216 5.882757 2.440625 3.840141 15 C 3.723276 3.831182 5.624495 2.928153 5.027475 16 C 1.734116 4.173757 7.184888 2.957816 4.272177 17 C 1.716956 6.252915 9.556499 5.014806 5.939495 18 C 2.539531 6.282319 8.831967 4.117876 5.355612 19 C 8.188708 11.525860 12.374918 8.027701 9.185477 20 C 3.984514 7.575327 9.555452 4.800536 6.068498 21 C 4.696658 8.645506 10.901204 6.118673 7.058900 22 C 6.071681 9.877506 11.715518 7.007303 7.969671 23 C 6.755360 10.156792 11.317385 6.807667 8.011300 24 C 6.293536 9.271114 10.029974 5.656554 7.155860 25 C 4.977568 7.949332 9.075855 4.519055 6.132191 26 C 5.240838 2.369252 3.620467 2.355764 2.961733 27 C 6.417439 3.621003 2.346359 2.650587 3.586584 28 C 7.575757 4.072216 1.343909 4.036259 4.584271 29 C 7.801880 3.615422 2.349614 4.946992 5.053843 30 C 6.868982 2.344340 3.607707 4.795093 4.629251 31 C 5.549120 1.353472 4.062838 3.679113 3.618507 32 H 8.065820 6.861026 6.599487 4.739276 3.123412 33 H 6.731885 3.330252 4.887690 4.255358 2.134242 34 H 4.165478 4.768258 5.749175 0.974504 3.209101 35 H 2.834441 2.249371 6.202213 3.358453 4.122658 36 H 2.452820 7.156062 10.634411 6.078516 6.864858 37 H 4.417723 8.637058 11.407172 6.614210 7.305302 38 H 6.771090 10.732153 12.757577 8.027794 8.818459 39 H 7.120635 9.729080 9.893815 5.846368 7.485943 40 H 4.918538 7.346112 8.078384 3.670552 5.633448 41 H 6.582492 4.511688 2.585895 2.263282 3.717634 42 H 8.834338 4.505982 2.589182 5.989970 6.016201 43 H 7.291890 2.556638 4.508652 5.761189 5.359206 44 H 4.094742 2.295673 6.138694 3.359560 2.079119 45 H 3.531325 3.836653 6.740429 2.705851 2.048157 46 H 4.207398 4.672450 5.544578 2.582476 5.136189 47 H 3.481067 4.401199 6.593681 3.918618 5.940823 48 H 4.619242 3.528189 4.881580 3.307365 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480453 6.441946 0.000000 9 N 9.224512 11.339832 7.628576 0.000000 10 C 1.319566 1.359512 5.768333 10.033082 0.000000 11 C 2.201648 1.320678 5.661079 11.375015 2.088874 12 C 2.435536 3.602604 3.348201 10.005475 3.474997 13 C 3.281328 4.363595 2.969771 10.016368 4.256148 14 C 4.615368 5.856766 2.477444 10.048892 5.712127 15 C 5.708740 6.853081 3.164459 10.350814 6.722559 16 C 4.747937 6.427263 1.301709 8.885663 6.007065 17 C 6.097793 8.074007 2.308075 7.753214 7.414889 18 C 5.302764 7.402018 1.381215 6.860040 6.610618 19 C 8.298146 10.464952 6.488034 1.157928 9.188532 20 C 5.691591 7.916903 2.466481 5.385886 6.925898 21 C 6.609049 8.853575 3.731779 4.830894 7.807805 22 C 7.330617 9.584858 4.877066 3.508256 8.428288 23 C 7.241283 9.463675 5.082466 2.596092 8.246551 24 C 6.413781 8.592426 4.250737 3.508548 7.414102 25 C 5.583008 7.776518 2.869319 4.832098 6.709131 26 C 3.968022 4.256252 4.434173 11.372010 4.565711 27 C 4.310788 4.309651 5.216600 11.584934 4.639549 28 C 5.374699 4.839097 6.565066 12.913626 5.453167 29 C 6.067125 5.297853 7.223615 13.977390 6.132108 30 C 5.829041 5.250590 6.683868 13.809287 6.075724 31 C 4.846781 4.747582 5.348162 12.568910 5.340431 32 H 2.099629 2.152039 6.401083 9.770099 1.080738 33 H 3.229956 2.150799 6.133841 12.303142 3.150019 34 H 3.214914 4.976144 1.978420 8.181287 4.337796 35 H 5.108554 6.101356 3.321216 10.943630 6.142851 36 H 6.974144 8.972925 3.350902 7.706310 8.280259 37 H 6.979375 9.173238 4.068966 5.637106 8.202761 38 H 8.164841 10.402364 5.836392 3.487609 9.234810 39 H 6.665351 8.738786 4.893291 3.488196 7.544876 40 H 5.159895 7.246312 2.520736 5.647889 6.256493 41 H 4.110389 4.391740 4.985093 10.808741 4.448986 42 H 7.003628 6.004555 8.298708 14.987672 6.939936 43 H 6.625823 5.928435 7.431463 14.701726 6.849049 44 H 3.264253 3.971082 4.035026 10.905888 4.128827 45 H 2.521541 4.196622 2.733652 9.136797 3.756205 46 H 5.583368 6.871564 2.968414 9.613072 6.584722 47 H 6.623827 7.853602 3.464576 10.531431 7.699819 48 H 6.029623 6.830794 4.169457 11.308856 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956861 2.518794 1.506664 2.483359 17 C 7.216300 4.762574 4.810624 3.914175 4.677915 18 C 6.680955 4.355706 4.268602 3.669743 4.344297 19 C 10.414807 8.933266 8.936876 8.922528 9.254913 20 C 7.408280 5.334104 5.287141 4.936554 5.475475 21 C 8.397395 6.367039 6.524174 6.143348 6.765256 22 C 9.284321 7.446919 7.594035 7.342822 7.879601 23 C 9.285487 7.636687 7.628362 7.536952 7.918404 24 C 8.402835 6.804492 6.607798 6.599985 6.859459 25 C 7.418372 5.607359 5.350816 5.237074 5.548811 26 C 3.205121 2.506571 1.523982 2.531171 3.006483 27 C 3.592945 3.568787 2.536969 3.623756 3.675407 28 C 4.221243 4.698803 3.806976 4.768885 4.683792 29 C 4.521300 5.054430 4.348115 5.121328 5.137412 30 C 4.214088 4.367920 3.843129 4.414491 4.679858 31 C 3.558431 3.090517 2.553829 3.112258 3.643510 32 H 3.132475 4.460901 5.181551 6.618764 7.568360 33 H 1.081515 2.856848 3.537781 4.810476 5.840038 34 H 4.349049 2.645332 1.931024 2.509585 3.071829 35 H 4.876850 2.762380 2.165311 1.092980 2.159899 36 H 8.138794 5.719136 5.868580 4.950109 5.679091 37 H 8.632749 6.514257 6.807175 6.304174 7.042531 38 H 10.123208 8.306606 8.554129 8.274254 8.860680 39 H 8.657794 7.268999 6.956980 7.080245 7.202141 40 H 6.865058 5.126925 4.638917 4.612763 4.771662 41 H 3.906426 3.820735 2.739676 3.875073 3.819049 42 H 5.344940 6.099451 5.431050 6.173116 6.106491 43 H 4.867171 5.044431 4.688196 5.085137 5.397050 44 H 2.736019 1.091208 2.188964 2.810534 4.234356 45 H 3.312021 1.091441 2.178588 2.765480 4.189008 46 H 6.001445 4.198233 2.769885 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155711 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236326 5.758793 10.319568 6.777484 27 C 4.886739 7.252578 6.585417 10.596392 7.417765 28 C 6.136789 8.537792 7.935465 11.943673 8.799121 29 C 6.574815 8.974340 8.560617 12.967919 9.573782 30 C 5.854498 8.179358 7.946962 12.750287 9.092482 31 C 4.506596 6.813993 6.585668 11.490528 7.752106 32 H 6.802842 8.040657 7.145071 9.018837 7.253701 33 H 5.688111 7.593666 7.199293 11.311501 8.078143 34 H 2.489309 4.244969 3.229121 7.127215 3.829820 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734894 2.724664 4.588568 2.160819 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185301 5.879615 4.636446 2.673580 3.405811 40 H 3.776290 4.027405 2.685774 4.597580 2.150696 41 H 4.924931 7.180519 6.337263 9.863888 6.984231 42 H 7.639952 10.041084 9.638728 13.993002 10.647196 43 H 6.488303 8.720047 8.631039 13.624666 9.850632 44 H 3.342962 5.069715 4.941457 9.816844 6.063087 45 H 2.571673 3.923360 3.505836 8.053062 4.429511 46 H 2.756884 4.791183 4.174101 8.553894 5.068605 47 H 2.695079 4.494729 4.395847 9.426933 5.581228 48 H 3.437677 5.711744 5.399168 10.229309 6.520991 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086632 9.048503 7.955366 6.740411 27 C 8.739098 9.657156 9.422634 8.215968 7.123595 28 C 10.121007 11.043044 10.790858 9.565848 8.493951 29 C 10.854805 11.875917 11.752465 10.585757 9.433726 30 C 10.305455 11.423954 11.461796 10.391239 9.153566 31 C 8.942498 10.082147 10.175658 9.154058 7.887087 32 H 8.053729 8.509245 8.218712 7.431106 6.914196 33 H 9.089959 10.064587 10.129358 9.234839 8.168234 34 H 5.155057 6.041610 5.872898 4.756716 3.573801 35 H 6.798201 8.069745 8.394604 7.545756 6.169691 36 H 2.924851 4.245392 5.261185 5.279994 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326808 9.130201 8.762008 7.500265 6.509148 42 H 11.934105 12.945619 12.796047 11.609968 10.478163 43 H 11.013432 12.183985 12.307531 11.286104 10.016413 44 H 7.009674 8.170446 8.489830 7.732952 6.498098 45 H 5.364824 6.456155 6.741672 6.029221 4.846731 46 H 6.425399 7.411070 7.280365 6.125294 4.893897 47 H 6.780583 7.934247 8.075941 7.110771 5.798515 48 H 7.825680 8.926525 8.915936 7.805367 6.523539 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463446 6.245019 7.015347 7.070330 33 H 3.044875 3.539213 3.907239 3.884200 3.429552 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021727 4.065984 36 H 7.287380 8.326568 9.605337 10.008507 9.167051 37 H 8.326583 9.166236 10.530203 11.147912 10.474844 38 H 10.060563 10.676100 12.062221 12.863700 12.365125 39 H 8.191976 8.270348 9.572098 10.686435 10.632199 40 H 5.930930 6.198308 7.549133 8.540848 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969246 4.035038 45 H 3.457249 4.471187 5.688343 6.113787 5.417551 46 H 3.347460 3.694225 4.800331 5.516630 5.289998 47 H 4.007618 4.731012 5.656735 5.990203 5.435516 48 H 2.667858 3.178202 3.938755 4.281078 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376326 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966554 4.925377 0.000000 35 H 2.796665 7.125224 4.720292 3.515151 0.000000 36 H 7.805779 8.861829 8.518102 5.285656 5.201922 37 H 9.093321 8.518699 9.255019 5.684083 6.805458 38 H 11.009710 9.277783 10.904874 7.065650 8.938842 39 H 9.467681 7.466484 9.520766 5.037294 8.088516 40 H 7.143576 6.520095 7.581334 2.783051 5.628324 41 H 3.371842 5.124885 4.128228 3.185750 4.516332 42 H 3.388286 7.773744 4.646214 6.937074 6.028486 43 H 2.134549 7.863590 3.942388 6.556770 4.534121 44 H 2.799701 5.165080 2.694312 3.631149 2.580015 45 H 4.099135 4.604477 3.798626 2.526102 3.094582 46 H 4.288495 7.319817 6.177232 2.624051 3.062932 47 H 4.442076 8.545880 6.759353 3.893953 2.514805 48 H 3.111716 7.776599 5.647133 3.725490 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304694 0.000000 38 H 4.709134 2.464188 0.000000 39 H 6.294408 4.960135 4.302289 0.000000 40 H 4.753691 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866624 10.172126 7.449923 5.536337 42 H 11.070717 12.230997 13.937743 11.671639 9.565959 43 H 9.655850 11.097116 13.091939 11.581319 9.260919 44 H 5.955747 7.009146 8.973050 8.261361 6.070407 45 H 4.829091 5.474646 7.277603 6.600979 4.538284 46 H 5.804377 6.861024 8.438281 6.353433 4.009282 47 H 5.388496 6.968872 8.867531 7.527545 5.133060 48 H 6.710697 8.105460 9.918231 8.070881 5.680713 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506729 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522712 6.479639 6.126794 4.755431 4.377640 47 H 4.895991 6.910688 6.020166 4.915374 4.848562 48 H 3.518287 5.183627 4.622045 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924408311 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000018 -0.000001 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000030 -0.000002976 -0.000001251 2 9 -0.000001002 -0.000001314 -0.000000246 3 9 0.000001025 0.000002922 0.000000935 4 8 0.000000401 0.000000892 0.000000254 5 7 -0.000001861 0.000000701 0.000000865 6 7 -0.000002138 0.000001539 0.000001168 7 7 -0.000002891 0.000002150 0.000001618 8 7 0.000000631 -0.000000882 -0.000000568 9 7 0.000001319 0.000001229 0.000000143 10 6 -0.000002592 0.000002108 0.000001777 11 6 -0.000002733 0.000001204 0.000001217 12 6 -0.000001302 -0.000000234 0.000000245 13 6 -0.000000135 0.000000045 0.000000023 14 6 0.000000537 -0.000001116 -0.000000622 15 6 0.000001824 -0.000000891 -0.000000895 16 6 0.000000428 -0.000001595 -0.000000701 17 6 0.000000145 -0.000002586 -0.000001085 18 6 0.000000482 -0.000001479 -0.000000855 19 6 0.000001025 0.000000848 -0.000000049 20 6 0.000000622 -0.000000927 -0.000000560 21 6 0.000000175 -0.000001414 -0.000000640 22 6 0.000000478 -0.000000907 -0.000000483 23 6 0.000001032 0.000000158 -0.000000159 24 6 0.000001339 0.000000701 -0.000000006 25 6 0.000001209 0.000000149 -0.000000275 26 6 -0.000000007 0.000000348 0.000000158 27 6 0.000000484 0.000001496 0.000000481 28 6 0.000000551 0.000001808 0.000000591 29 6 0.000000090 0.000001169 0.000000461 30 6 -0.000000454 0.000000090 0.000000168 31 6 -0.000000470 -0.000000307 0.000000033 32 1 -0.000002772 0.000002953 0.000002023 33 1 -0.000002582 0.000000832 0.000001047 34 1 0.000000537 0.000000530 0.000000085 35 1 0.000000122 -0.000001737 -0.000000758 36 1 0.000000027 -0.000003298 -0.000001358 37 1 -0.000000267 -0.000002243 -0.000000871 38 1 0.000000052 -0.000001260 -0.000000544 39 1 0.000001804 0.000001560 0.000000133 40 1 0.000001500 0.000000558 -0.000000204 41 1 0.000000871 0.000002041 0.000000604 42 1 0.000000133 0.000001513 0.000000585 43 1 -0.000000817 -0.000000459 0.000000045 44 1 -0.000001852 -0.000000898 0.000000136 45 1 -0.000001486 -0.000000583 0.000000156 46 1 0.000002254 -0.000000195 -0.000000712 47 1 0.000002285 -0.000001629 -0.000001317 48 1 0.000001953 -0.000000615 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000050 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.77D-11 DEPred=-5.99D-12 R= 2.96D+00 Trust test= 2.96D+00 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00219 0.00349 0.00463 0.00614 0.00757 Eigenvalues --- 0.00849 0.01027 0.01156 0.01619 0.01672 Eigenvalues --- 0.01803 0.01882 0.01971 0.02052 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02313 0.02437 0.02485 Eigenvalues --- 0.02511 0.03164 0.03598 0.04523 0.04769 Eigenvalues --- 0.05148 0.05367 0.05535 0.05578 0.05625 Eigenvalues --- 0.05690 0.06072 0.06828 0.07198 0.08081 Eigenvalues --- 0.08429 0.08907 0.08992 0.09538 0.12884 Eigenvalues --- 0.14742 0.15509 0.15807 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16086 0.16408 0.17757 0.18230 Eigenvalues --- 0.19337 0.20563 0.21640 0.21983 0.22244 Eigenvalues --- 0.22724 0.22887 0.23093 0.23639 0.23873 Eigenvalues --- 0.24385 0.24548 0.24720 0.24964 0.25030 Eigenvalues --- 0.25174 0.25323 0.25959 0.26527 0.28608 Eigenvalues --- 0.29333 0.30261 0.30840 0.30953 0.32601 Eigenvalues --- 0.33451 0.34169 0.34510 0.34562 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35460 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35779 Eigenvalues --- 0.35968 0.36029 0.36172 0.37528 0.38378 Eigenvalues --- 0.38745 0.39588 0.41062 0.42533 0.42923 Eigenvalues --- 0.43618 0.43743 0.45660 0.45802 0.45903 Eigenvalues --- 0.46787 0.47201 0.47528 0.47635 0.48035 Eigenvalues --- 0.48182 0.49776 0.50739 0.52083 0.53480 Eigenvalues --- 0.54122 0.54879 0.56049 0.60339 0.62589 Eigenvalues --- 0.66791 0.71673 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-4.71563111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18882741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.056202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963054 7.947526 6.664971 2 9 0 -2.011441 10.803158 2.889709 3 9 0 2.350529 9.529344 -0.057313 4 8 0 1.107019 8.410685 4.442313 5 7 0 1.134135 11.170768 5.057480 6 7 0 2.182750 10.901514 5.860808 7 7 0 2.701604 12.555766 4.412628 8 7 0 -0.483079 7.355949 6.490678 9 7 0 3.712712 4.224913 12.039290 10 6 0 3.095458 11.756179 5.439181 11 6 0 1.462074 12.153098 4.199056 12 6 0 -0.086762 10.392971 5.137944 13 6 0 -0.044991 9.172823 4.182738 14 6 0 -1.330256 8.307986 4.366145 15 6 0 -1.303606 7.079405 3.446987 16 6 0 -1.463270 7.860866 5.798774 17 6 0 -2.194699 7.255972 8.035854 18 6 0 -0.876006 7.013149 7.769682 19 6 0 2.938091 4.698216 11.320442 20 6 0 0.107470 6.424423 8.696814 21 6 0 -0.142985 6.371988 10.074296 22 6 0 0.779613 5.803776 10.938388 23 6 0 1.975769 5.285708 10.427634 24 6 0 2.242396 5.340184 9.055292 25 6 0 1.310162 5.907486 8.199256 26 6 0 0.061122 9.664452 2.744142 27 6 0 1.175341 9.353119 1.965873 28 6 0 1.265917 9.842410 0.671864 29 6 0 0.286743 10.640935 0.103437 30 6 0 -0.829754 10.957570 0.870871 31 6 0 -0.920163 10.467489 2.162848 32 1 0 4.075909 11.808980 5.890758 33 1 0 0.774349 12.537245 3.458016 34 1 0 0.973657 7.975164 5.303820 35 1 0 -2.195500 8.928288 4.118792 36 1 0 -2.751211 7.051479 8.938415 37 1 0 -1.057073 6.792545 10.479358 38 1 0 0.584413 5.766316 12.004023 39 1 0 3.171376 4.937416 8.667823 40 1 0 1.505792 5.947169 7.133990 41 1 0 1.965635 8.736295 2.373692 42 1 0 0.400123 11.002539 -0.911408 43 1 0 -1.629012 11.578386 0.483640 44 1 0 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6.252914 9.556499 5.014802 5.939485 18 C 2.539531 6.282318 8.831965 4.117872 5.355604 19 C 8.188708 11.525860 12.374907 8.027696 9.185471 20 C 3.984514 7.575327 9.555447 4.800532 6.068491 21 C 4.696659 8.645502 10.901193 6.118662 7.058879 22 C 6.071682 9.877502 11.715505 7.007293 7.969653 23 C 6.755360 10.156792 11.317376 6.807662 8.011294 24 C 6.293535 9.271118 10.029971 5.656556 7.155868 25 C 4.977567 7.949336 9.075855 4.519059 6.132200 26 C 5.240838 2.369252 3.620467 2.355763 2.961735 27 C 6.417439 3.621003 2.346359 2.650586 3.586582 28 C 7.575758 4.072216 1.343909 4.036258 4.584269 29 C 7.801882 3.615422 2.349614 4.946991 5.053844 30 C 6.868983 2.344340 3.607707 4.795093 4.629255 31 C 5.549119 1.353472 4.062838 3.679113 3.618512 32 H 8.065806 6.861035 6.599486 4.739273 3.123412 33 H 6.731884 3.330264 4.887674 4.255351 2.134242 34 H 4.165476 4.768259 5.749173 0.974504 3.209100 35 H 2.834442 2.249369 6.202217 3.358453 4.122659 36 H 2.452820 7.156061 10.634410 6.078512 6.864846 37 H 4.417725 8.637049 11.407157 6.614195 7.305271 38 H 6.771092 10.732146 12.757561 8.027780 8.818433 39 H 7.120633 9.729086 9.893815 5.846375 7.485960 40 H 4.918535 7.346120 8.078390 3.670566 5.633472 41 H 6.582492 4.511687 2.585895 2.263281 3.717629 42 H 8.834341 4.505982 2.589182 5.989970 6.016202 43 H 7.291890 2.556638 4.508652 5.761188 5.359211 44 H 4.094740 2.295676 6.138689 3.359559 2.079119 45 H 3.531314 3.836653 6.740427 2.705853 2.048157 46 H 4.207401 4.672447 5.544586 2.582479 5.136190 47 H 3.481075 4.401194 6.593689 3.918620 5.940823 48 H 4.619247 3.528184 4.881588 3.307365 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480448 6.441940 0.000000 9 N 9.224502 11.339816 7.628575 0.000000 10 C 1.319566 1.359512 5.768326 10.033066 0.000000 11 C 2.201648 1.320678 5.661076 11.375006 2.088874 12 C 2.435536 3.602603 3.348202 10.005475 3.474996 13 C 3.281330 4.363593 2.969770 10.016364 4.256148 14 C 4.615368 5.856765 2.477443 10.048889 5.712125 15 C 5.708741 6.853079 3.164458 10.350809 6.722559 16 C 4.747932 6.427260 1.301709 8.885662 6.007060 17 C 6.097776 8.073994 2.308075 7.753214 7.414873 18 C 5.302751 7.402007 1.381215 6.860040 6.610604 19 C 8.298135 10.464938 6.488033 1.157928 9.188516 20 C 5.691579 7.916891 2.466481 5.385885 6.925883 21 C 6.609020 8.853547 3.731778 4.830894 7.807773 22 C 7.330590 9.584830 4.877065 3.508256 8.428257 23 C 7.241272 9.463662 5.082466 2.596092 8.246536 24 C 6.413788 8.592429 4.250737 3.508548 7.414105 25 C 5.583016 7.776522 2.869320 4.832097 6.709136 26 C 3.968027 4.256253 4.434171 11.372004 4.565714 27 C 4.310791 4.309645 5.216599 11.584924 4.639548 28 C 5.374702 4.839092 6.565065 12.913615 5.453168 29 C 6.067130 5.297854 7.223614 13.977382 6.132113 30 C 5.829048 5.250597 6.683867 13.809282 6.075732 31 C 4.846788 4.747589 5.348161 12.568906 5.340439 32 H 2.099629 2.152039 6.401075 9.770079 1.080738 33 H 3.229956 2.150799 6.133840 12.303134 3.150020 34 H 3.214914 4.976138 1.978418 8.181281 4.337792 35 H 5.108553 6.101358 3.321216 10.943628 6.142851 36 H 6.974125 8.972911 3.350902 7.706310 8.280240 37 H 6.979333 9.173200 4.068963 5.637106 8.202716 38 H 8.164805 10.402328 5.836390 3.487610 9.234769 39 H 6.665372 8.738801 4.893292 3.488194 7.544893 40 H 5.159923 7.246333 2.520738 5.647888 6.256517 41 H 4.110388 4.391728 4.985091 10.808730 4.448980 42 H 7.003632 6.004555 8.298706 14.987663 6.939940 43 H 6.625830 5.928444 7.431463 14.701722 6.849059 44 H 3.264252 3.971083 4.035030 10.905891 4.128827 45 H 2.521540 4.196622 2.733654 9.136800 3.756205 46 H 5.583369 6.871561 2.968411 9.613065 6.584721 47 H 6.623827 7.853601 3.464576 10.531428 7.699818 48 H 6.029626 6.830793 4.169455 11.308849 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339693 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956861 2.518793 1.506664 2.483360 17 C 7.216291 4.762568 4.810620 3.914175 4.677919 18 C 6.680948 4.355703 4.268599 3.669743 4.344297 19 C 10.414798 8.933266 8.936873 8.922526 9.254909 20 C 7.408272 5.334103 5.287138 4.936553 5.475474 21 C 8.397375 6.367028 6.524166 6.143346 6.765257 22 C 9.284301 7.446910 7.594028 7.342819 7.879601 23 C 9.285478 7.636687 7.628359 7.536950 7.918401 24 C 8.402840 6.804502 6.607801 6.599984 6.859453 25 C 7.418379 5.607371 5.350821 5.237074 5.548805 26 C 3.205120 2.506571 1.523982 2.531171 3.006483 27 C 3.592938 3.568785 2.536968 3.623758 3.675412 28 C 4.221236 4.698800 3.806976 4.768887 4.683797 29 C 4.521298 5.054429 4.348115 5.121329 5.137415 30 C 4.214093 4.367919 3.843129 4.414492 4.679858 31 C 3.558436 3.090518 2.553829 3.112257 3.643508 32 H 3.132476 4.460901 5.181551 6.618763 7.568360 33 H 1.081515 2.856848 3.537779 4.810477 5.840037 34 H 4.349044 2.645334 1.931024 2.509585 3.071829 35 H 4.876852 2.762380 2.165311 1.092980 2.159899 36 H 8.138785 5.719130 5.868577 4.950109 5.679095 37 H 8.632718 6.514237 6.807162 6.304170 7.042535 38 H 10.123181 8.306591 8.554118 8.274251 8.860682 39 H 8.657809 7.269015 6.956987 7.080244 7.202132 40 H 6.865078 5.126946 4.638928 4.612763 4.771652 41 H 3.906413 3.820732 2.739675 3.875076 3.819055 42 H 5.344938 6.099449 5.431050 6.173118 6.106494 43 H 4.867178 5.044431 4.688196 5.085137 5.397049 44 H 2.736021 1.091208 2.188964 2.810536 4.234357 45 H 3.312021 1.091441 2.178588 2.765479 4.189007 46 H 6.001444 4.198234 2.769886 2.164881 1.091995 47 H 6.785701 4.710392 3.502151 2.169639 1.092015 48 H 5.788085 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024269 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758791 10.319563 6.777481 27 C 4.886739 7.252577 6.585414 10.596384 7.417761 28 C 6.136790 8.537792 7.935463 11.943664 8.799117 29 C 6.574815 8.974340 8.560615 12.967912 9.573779 30 C 5.854498 8.179358 7.946961 12.750282 9.092480 31 C 4.506596 6.813992 6.585666 11.490524 7.752104 32 H 6.802836 8.040638 7.145055 9.018817 7.253683 33 H 5.688111 7.593662 7.199290 11.311494 8.078139 34 H 2.489308 4.244965 3.229117 7.127210 3.829815 35 H 2.120823 4.259110 4.328720 9.803623 5.703621 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818108 2.734898 2.724664 4.588569 2.160818 38 H 6.861870 5.068422 4.649415 2.673559 3.405615 39 H 6.185301 5.879613 4.636445 2.673580 3.405811 40 H 3.776290 4.027401 2.685773 4.597580 2.150696 41 H 4.924932 7.180517 6.337260 9.863878 6.984225 42 H 7.639953 10.041084 9.638727 13.992995 10.647193 43 H 6.488303 8.720046 8.631038 13.624663 9.850631 44 H 3.342965 5.069714 4.941458 9.816847 6.063089 45 H 2.571671 3.923350 3.505832 8.053065 4.429511 46 H 2.756884 4.791186 4.174100 8.553887 5.068602 47 H 2.695080 4.494736 4.395849 9.426930 5.581230 48 H 3.437678 5.711748 5.399168 10.229303 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038231 9.086623 9.048499 7.955367 6.740413 27 C 8.739088 9.657145 9.422627 8.215967 7.123596 28 C 10.120997 11.043033 10.790851 9.565846 8.493952 29 C 10.854797 11.875908 11.752460 10.585757 9.433727 30 C 10.305448 11.423947 11.461793 10.391240 9.153568 31 C 8.942491 10.082140 10.175655 9.154060 7.887090 32 H 8.053692 8.509208 8.218693 7.431108 6.914200 33 H 9.089943 10.064571 10.129352 9.234844 8.168241 34 H 5.155047 6.041600 5.872893 4.756717 3.573804 35 H 6.798200 8.069744 8.394603 7.545756 6.169692 36 H 2.924855 4.245395 5.261185 5.279991 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326797 9.130188 8.762000 7.500263 6.509148 42 H 11.934097 12.945609 12.796041 11.609967 10.478164 43 H 11.013426 12.183979 12.307528 11.286105 10.016415 44 H 7.009668 8.170442 8.489833 7.732964 6.498110 45 H 5.364813 6.456147 6.741675 6.029235 4.846745 46 H 6.425399 7.411068 7.280360 6.125285 4.893888 47 H 6.780590 7.934252 8.075939 7.110764 5.798508 48 H 7.825681 8.926524 8.915932 7.805360 6.523533 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533417 5.463448 6.245022 7.015354 7.070339 33 H 3.044872 3.539201 3.907227 3.884193 3.429554 34 H 3.199745 3.616811 5.002704 5.884061 5.638978 35 H 2.742981 4.022202 4.969742 5.021729 4.065985 36 H 7.287378 8.326566 9.605337 10.008507 9.167051 37 H 8.326571 9.166222 10.530190 11.147900 10.474833 38 H 10.060552 10.676086 12.062207 12.863688 12.365115 39 H 8.191981 8.270351 9.572100 10.686437 10.632203 40 H 5.930939 6.198316 7.549140 8.540854 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746503 3.990506 4.917598 4.969242 4.035036 45 H 3.457249 4.471186 5.688341 6.113786 5.417550 46 H 3.347461 3.694230 4.800336 5.516633 5.289999 47 H 4.007619 4.731016 5.656739 5.990205 5.435516 48 H 2.667858 3.178206 3.938760 4.281080 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376334 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966550 4.925373 0.000000 35 H 2.796666 7.125224 4.720296 3.515151 0.000000 36 H 7.805778 8.861806 8.518097 5.285652 5.201922 37 H 9.093310 8.518649 9.254995 5.684069 6.805455 38 H 11.009700 9.277734 10.904852 7.065638 8.938840 39 H 9.467687 7.466503 9.520779 5.037301 8.088516 40 H 7.143584 6.520119 7.581352 2.783065 5.628325 41 H 3.371842 5.124881 4.128213 3.185748 4.516334 42 H 3.388286 7.773751 4.646207 6.937074 6.028489 43 H 2.134549 7.863601 3.942394 6.556770 4.534121 44 H 2.799700 5.165081 2.694315 3.631151 2.580016 45 H 4.099135 4.604476 3.798627 2.526106 3.094578 46 H 4.288495 7.319817 6.177230 2.624051 3.062932 47 H 4.442074 8.545879 6.759354 3.893954 2.514805 48 H 3.111714 7.776601 5.647132 3.725490 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304703 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294404 4.960135 4.302288 0.000000 40 H 4.753686 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866609 10.172111 7.449925 5.536345 42 H 11.070718 12.230985 13.937731 11.671641 9.565965 43 H 9.655850 11.097106 13.091930 11.581323 9.260926 44 H 5.955745 7.009131 8.973040 8.261379 6.070428 45 H 4.829080 5.474623 7.277589 6.601001 4.538310 46 H 5.804379 6.861026 8.438281 6.353421 4.009268 47 H 5.388505 6.968883 8.867539 7.527533 5.133045 48 H 6.710702 8.105462 9.918231 8.070872 5.680704 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484828 5.966552 4.506727 0.000000 45 H 4.552397 7.169206 6.066714 1.778070 0.000000 46 H 3.522719 6.479643 6.126793 4.755433 4.377641 47 H 4.895998 6.910691 6.020164 4.915376 4.848561 48 H 3.518294 5.183631 4.622043 4.442279 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358969 0.0722495 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8928754739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000014 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000132 -0.000002946 -0.000001240 2 9 -0.000000948 -0.000001330 -0.000000259 3 9 0.000001051 0.000002847 0.000000849 4 8 0.000000479 0.000000774 0.000000221 5 7 -0.000002081 0.000000773 0.000000829 6 7 -0.000001926 0.000001195 0.000001145 7 7 -0.000002925 0.000002070 0.000001813 8 7 0.000000561 -0.000000901 -0.000000531 9 7 0.000001214 0.000001270 0.000000147 10 6 -0.000002697 0.000002477 0.000001549 11 6 -0.000002332 0.000001334 0.000001222 12 6 -0.000001631 -0.000000404 0.000000322 13 6 -0.000000103 0.000000055 -0.000000035 14 6 0.000000521 -0.000001144 -0.000000588 15 6 0.000001918 -0.000000815 -0.000000829 16 6 0.000000439 -0.000001459 -0.000000828 17 6 0.000000173 -0.000002685 -0.000001180 18 6 0.000000415 -0.000001552 -0.000000596 19 6 0.000001381 0.000000647 0.000000164 20 6 0.000000659 -0.000000933 -0.000000559 21 6 0.000000206 -0.000001461 -0.000000690 22 6 0.000000237 -0.000000883 -0.000000462 23 6 0.000000866 0.000000260 -0.000000281 24 6 0.000001446 0.000000774 -0.000000146 25 6 0.000001123 0.000000242 -0.000000258 26 6 -0.000000063 0.000000444 0.000000220 27 6 0.000000558 0.000001459 0.000000395 28 6 0.000000472 0.000001874 0.000000710 29 6 0.000000077 0.000001180 0.000000447 30 6 -0.000000401 0.000000112 0.000000140 31 6 -0.000000501 -0.000000220 0.000000068 32 1 -0.000002857 0.000002916 0.000001964 33 1 -0.000002602 0.000000776 0.000001065 34 1 0.000000468 0.000000577 0.000000112 35 1 0.000000114 -0.000001740 -0.000000768 36 1 0.000000041 -0.000003293 -0.000001387 37 1 -0.000000290 -0.000002320 -0.000000865 38 1 0.000000035 -0.000001338 -0.000000537 39 1 0.000001869 0.000001603 0.000000140 40 1 0.000001560 0.000000606 -0.000000187 41 1 0.000000853 0.000002011 0.000000575 42 1 0.000000104 0.000001491 0.000000591 43 1 -0.000000800 -0.000000461 0.000000031 44 1 -0.000001846 -0.000000881 0.000000120 45 1 -0.000001445 -0.000000558 0.000000219 46 1 0.000002257 -0.000000203 -0.000000729 47 1 0.000002276 -0.000001628 -0.000001306 48 1 0.000001945 -0.000000612 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000366 RMS 0.000000086 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= 2.05D-11 DEPred=-8.06D-12 R=-2.54D+00 Trust test=-2.54D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00219 0.00349 0.00463 0.00614 0.00757 Eigenvalues --- 0.00849 0.01027 0.01156 0.01619 0.01672 Eigenvalues --- 0.01803 0.01882 0.01971 0.02052 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02313 0.02437 0.02485 Eigenvalues --- 0.02511 0.03164 0.03598 0.04523 0.04769 Eigenvalues --- 0.05148 0.05367 0.05535 0.05578 0.05625 Eigenvalues --- 0.05690 0.06072 0.06828 0.07198 0.08081 Eigenvalues --- 0.08429 0.08907 0.08992 0.09538 0.12884 Eigenvalues --- 0.14742 0.15509 0.15807 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16086 0.16408 0.17757 0.18230 Eigenvalues --- 0.19337 0.20563 0.21640 0.21983 0.22244 Eigenvalues --- 0.22724 0.22887 0.23093 0.23639 0.23873 Eigenvalues --- 0.24385 0.24548 0.24720 0.24964 0.25030 Eigenvalues --- 0.25174 0.25323 0.25959 0.26527 0.28608 Eigenvalues --- 0.29333 0.30261 0.30840 0.30953 0.32601 Eigenvalues --- 0.33451 0.34169 0.34510 0.34562 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35460 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35779 Eigenvalues --- 0.35968 0.36029 0.36172 0.37528 0.38378 Eigenvalues --- 0.38745 0.39588 0.41062 0.42533 0.42923 Eigenvalues --- 0.43618 0.43743 0.45660 0.45802 0.45903 Eigenvalues --- 0.46787 0.47201 0.47528 0.47635 0.48035 Eigenvalues --- 0.48182 0.49776 0.50739 0.52083 0.53480 Eigenvalues --- 0.54122 0.54879 0.56049 0.60339 0.62589 Eigenvalues --- 0.66791 0.71673 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.55020527D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18882740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.879650D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963056 7.947517 6.664968 2 9 0 -2.011430 10.803175 2.889721 3 9 0 2.350508 9.529321 -0.057329 4 8 0 1.107021 8.410679 4.442309 5 7 0 1.134148 11.170767 5.057471 6 7 0 2.182773 10.901509 5.860786 7 7 0 2.701607 12.555774 4.412613 8 7 0 -0.483077 7.355956 6.490683 9 7 0 3.712704 4.224916 12.039306 10 6 0 3.095473 11.756180 5.439157 11 6 0 1.462076 12.153104 4.199051 12 6 0 -0.086748 10.392970 5.137945 13 6 0 -0.044986 9.172823 4.182739 14 6 0 -1.330253 8.307992 4.366149 15 6 0 -1.303611 7.079412 3.446990 16 6 0 -1.463267 7.860870 5.798778 17 6 0 -2.194704 7.255959 8.035851 18 6 0 -0.876007 7.013146 7.769684 19 6 0 2.938085 4.698218 11.320454 20 6 0 0.107468 6.424422 8.696818 21 6 0 -0.143008 6.371949 10.074295 22 6 0 0.779589 5.803738 10.938389 23 6 0 1.975765 5.285709 10.427643 24 6 0 2.242413 5.340224 9.055307 25 6 0 1.310180 5.907523 8.199268 26 6 0 0.061123 9.664453 2.744142 27 6 0 1.175335 9.353110 1.965866 28 6 0 1.265905 9.842398 0.671856 29 6 0 0.286734 10.640930 0.103434 30 6 0 -0.829755 10.957576 0.870876 31 6 0 -0.920159 10.467497 2.162855 32 1 0 4.075929 11.808980 5.890723 33 1 0 0.774343 12.537255 3.458021 34 1 0 0.973661 7.975163 5.303819 35 1 0 -2.195496 8.928298 4.118798 36 1 0 -2.751219 7.051461 8.938408 37 1 0 -1.057112 6.792474 10.479351 38 1 0 0.584371 5.766249 12.004020 39 1 0 3.171409 4.937486 8.667843 40 1 0 1.505827 5.947235 7.134006 41 1 0 1.965625 8.736279 2.373679 42 1 0 0.400109 11.002531 -0.911412 43 1 0 -1.629011 11.578397 0.483649 44 1 0 -0.935035 11.038175 4.903736 45 1 0 -0.171269 10.052957 6.171624 46 1 0 -0.415697 6.478952 3.655577 47 1 0 -2.191491 6.465252 3.611225 48 1 0 -1.283153 7.386048 2.398818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828339 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660499 4.226026 4.800455 0.000000 5 N 5.455315 3.837828 5.507727 2.827940 0.000000 6 N 5.987682 5.140840 6.077428 3.061627 1.348120 7 N 7.641828 5.253906 5.409536 4.441329 2.188839 8 N 2.555507 5.214030 7.458497 2.799408 4.384324 9 N 9.343823 12.639386 13.278587 9.056741 10.180364 10 C 7.260461 5.786907 5.977059 4.017465 2.082112 11 C 6.584034 3.949924 5.078418 3.767092 1.345142 12 C 4.072491 2.987838 5.803187 2.416293 1.449839 13 C 4.022184 2.863012 4.882997 1.405476 2.479373 14 C 2.842632 2.978217 5.882755 2.440625 3.840141 15 C 3.723271 3.831183 5.624490 2.928152 5.027475 16 C 1.734116 4.173757 7.184886 2.957816 4.272180 17 C 1.716956 6.252917 9.556499 5.014808 5.939505 18 C 2.539531 6.282319 8.831968 4.117878 5.355617 19 C 8.188709 11.525859 12.374924 8.027704 9.185479 20 C 3.984514 7.575327 9.555455 4.800538 6.068501 21 C 4.696658 8.645511 10.901212 6.118681 7.058917 22 C 6.071680 9.877509 11.715526 7.007311 7.969686 23 C 6.755360 10.156791 11.317389 6.807670 8.011302 24 C 6.293537 9.271108 10.029972 5.656550 7.155849 25 C 4.977569 7.949326 9.075852 4.519049 6.132178 26 C 5.240840 2.369252 3.620467 2.355764 2.961731 27 C 6.417439 3.621003 2.346359 2.650587 3.586585 28 C 7.575756 4.072216 1.343909 4.036259 4.584272 29 C 7.801880 3.615422 2.349614 4.946992 5.053842 30 C 6.868983 2.344341 3.607707 4.795093 4.629249 31 C 5.549121 1.353472 4.062838 3.679113 3.618504 32 H 8.065833 6.861020 6.599488 4.739280 3.123412 33 H 6.731890 3.330244 4.887704 4.255364 2.134242 34 H 4.165480 4.768257 5.749175 0.974504 3.209101 35 H 2.834441 2.249372 6.202211 3.358453 4.122657 36 H 2.452819 7.156064 10.634411 6.078519 6.864869 37 H 4.417722 8.637067 11.407184 6.614222 7.305330 38 H 6.771089 10.732159 12.757589 8.027804 8.818481 39 H 7.120636 9.729071 9.893809 5.846358 7.485921 40 H 4.918540 7.346101 8.078374 3.670536 5.633421 41 H 6.582492 4.511688 2.585894 2.263283 3.717637 42 H 8.834337 4.505982 2.589182 5.989971 6.016201 43 H 7.291890 2.556638 4.508652 5.761189 5.359203 44 H 4.094749 2.295671 6.138697 3.359560 2.079119 45 H 3.531337 3.836652 6.740430 2.705851 2.048157 46 H 4.207392 4.672451 5.544575 2.582477 5.136190 47 H 3.481059 4.401200 6.593676 3.918618 5.940823 48 H 4.619238 3.528190 4.881574 3.307364 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480455 6.441949 0.000000 9 N 9.224516 11.339839 7.628578 0.000000 10 C 1.319566 1.359512 5.768336 10.033089 0.000000 11 C 2.201648 1.320678 5.661080 11.375020 2.088874 12 C 2.435536 3.602604 3.348198 10.005474 3.474997 13 C 3.281328 4.363597 2.969771 10.016370 4.256149 14 C 4.615369 5.856767 2.477444 10.048894 5.712128 15 C 5.708740 6.853083 3.164462 10.350819 6.722561 16 C 4.747941 6.427267 1.301709 8.885664 6.007069 17 C 6.097806 8.074017 2.308075 7.753215 7.414902 18 C 5.302772 7.402025 1.381215 6.860041 6.610627 19 C 8.298150 10.464959 6.488035 1.157928 9.188539 20 C 5.691597 7.916909 2.466481 5.385887 6.925906 21 C 6.609072 8.853597 3.731781 4.830894 7.807830 22 C 7.330637 9.584878 4.877068 3.508256 8.428312 23 C 7.241287 9.463682 5.082467 2.596093 8.246559 24 C 6.413768 8.592417 4.250737 3.508549 7.414091 25 C 5.582993 7.776507 2.869318 4.832099 6.709119 26 C 3.968019 4.256253 4.434173 11.372013 4.565709 27 C 4.310786 4.309657 5.216601 11.584938 4.639550 28 C 5.374697 4.839103 6.565066 12.913631 5.453168 29 C 6.067122 5.297855 7.223615 13.977394 6.132107 30 C 5.829037 5.250587 6.683868 13.809289 6.075720 31 C 4.846778 4.747579 5.348162 12.568911 5.340427 32 H 2.099629 2.152039 6.401087 9.770109 1.080738 33 H 3.229956 2.150799 6.133841 12.303145 3.150019 34 H 3.214914 4.976148 1.978421 8.181290 4.337799 35 H 5.108554 6.101355 3.321216 10.943631 6.142851 36 H 6.974160 8.972937 3.350902 7.706310 8.280275 37 H 6.979410 9.173272 4.068968 5.637105 8.202799 38 H 8.164870 10.402394 5.836394 3.487609 9.234844 39 H 6.665324 8.738765 4.893290 3.488197 7.544851 40 H 5.159862 7.246286 2.520733 5.647889 6.256463 41 H 4.110389 4.391750 4.985094 10.808747 4.448990 42 H 7.003625 6.004557 8.298707 14.987676 6.939935 43 H 6.625819 5.928430 7.431462 14.701728 6.849044 44 H 3.264253 3.971080 4.035022 10.905885 4.128826 45 H 2.521542 4.196621 2.733649 9.136793 3.756206 46 H 5.583369 6.871569 2.968418 9.613079 6.584725 47 H 6.623828 7.853604 3.464580 10.531438 7.699821 48 H 6.029621 6.830795 4.169459 11.308861 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525560 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827261 3.914045 2.551045 1.534591 0.000000 16 C 5.435074 2.956862 2.518794 1.506664 2.483359 17 C 7.216308 4.762580 4.810626 3.914174 4.677912 18 C 6.680959 4.355708 4.268604 3.669744 4.344297 19 C 10.414811 8.933265 8.936878 8.922530 9.254918 20 C 7.408284 5.334104 5.287142 4.936555 5.475477 21 C 8.397413 6.367050 6.524181 6.143350 6.765255 22 C 9.284336 7.446928 7.594042 7.342824 7.879602 23 C 9.285491 7.636686 7.628363 7.536953 7.918408 24 C 8.402826 6.804481 6.607794 6.599985 6.859467 25 C 7.418361 5.607347 5.350810 5.237074 5.548817 26 C 3.205123 2.506571 1.523981 2.531170 3.006482 27 C 3.592952 3.568788 2.536969 3.623755 3.675405 28 C 4.221250 4.698804 3.806976 4.768883 4.683789 29 C 4.521303 5.054431 4.348115 5.121326 5.137409 30 C 4.214088 4.367920 3.843129 4.414490 4.679856 31 C 3.558429 3.090517 2.553828 3.112257 3.643509 32 H 3.132475 4.460902 5.181552 6.618766 7.568362 33 H 1.081515 2.856848 3.537784 4.810477 5.840039 34 H 4.349052 2.645330 1.931024 2.509586 3.071831 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138804 5.719144 5.868583 4.950108 5.679087 37 H 8.632777 6.514276 6.807187 6.304177 7.042528 38 H 10.123232 8.306620 8.554138 8.274257 8.860679 39 H 8.657775 7.268980 6.956971 7.080244 7.202150 40 H 6.865033 5.126901 4.638903 4.612761 4.771672 41 H 3.906436 3.820737 2.739676 3.875072 3.819046 42 H 5.344944 6.099452 5.431050 6.173114 6.106487 43 H 4.867168 5.044431 4.688196 5.085136 5.397049 44 H 2.736017 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765482 4.189009 46 H 6.001450 4.198233 2.769886 2.164881 1.091995 47 H 6.785702 4.710391 3.502150 2.169638 1.092015 48 H 5.788087 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737130 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227959 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402282 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939366 3.765108 2.455000 2.421154 25 C 4.155710 3.758882 2.487239 3.722136 1.400448 26 C 3.861020 6.236328 5.758795 10.319570 6.777485 27 C 4.886738 7.252580 6.585418 10.596396 7.417767 28 C 6.136788 8.537793 7.935466 11.943677 8.799123 29 C 6.574814 8.974341 8.560617 12.967923 9.573783 30 C 5.854497 8.179359 7.946963 12.750289 9.092483 31 C 4.506596 6.813995 6.585668 11.490529 7.752106 32 H 6.802847 8.040672 7.145082 9.018847 7.253711 33 H 5.688111 7.593671 7.199296 11.311504 8.078146 34 H 2.489310 4.244972 3.229123 7.127218 3.829821 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734891 2.724664 4.588568 2.160819 38 H 6.861872 5.068418 4.649415 2.673559 3.405615 39 H 6.185300 5.879617 4.636446 2.673581 3.405811 40 H 3.776289 4.027407 2.685774 4.597581 2.150696 41 H 4.924931 7.180520 6.337265 9.863893 6.984233 42 H 7.639951 10.041084 9.638729 13.993006 10.647197 43 H 6.488302 8.720047 8.631039 13.624667 9.850633 44 H 3.342962 5.069720 4.941457 9.816841 6.063085 45 H 2.571676 3.923369 3.505838 8.053059 4.429511 46 H 2.756884 4.791180 4.174101 8.553900 5.068608 47 H 2.695079 4.494724 4.395847 9.426939 5.581231 48 H 3.437677 5.711741 5.399169 10.229314 6.520993 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038246 9.086638 9.048505 7.955362 6.740405 27 C 8.739106 9.657164 9.422637 8.215965 7.123591 28 C 10.121014 11.043051 10.790862 9.565845 8.493947 29 C 10.854812 11.875924 11.752468 10.585754 9.433722 30 C 10.305461 11.423959 11.461798 10.391235 9.153561 31 C 8.942503 10.082152 10.175659 9.154053 7.887082 32 H 8.053758 8.509273 8.218722 7.431096 6.914184 33 H 9.089973 10.064600 10.129361 9.234830 8.168224 34 H 5.155065 6.041617 5.872899 4.756711 3.573795 35 H 6.798203 8.069747 8.394605 7.545756 6.169690 36 H 2.924848 4.245390 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326817 9.130210 8.762013 7.500263 6.509144 42 H 11.934112 12.945626 12.796050 11.609965 10.478159 43 H 11.013437 12.183990 12.307532 11.286099 10.016408 44 H 7.009683 8.170453 8.489827 7.732940 6.498085 45 H 5.364836 6.456163 6.741669 6.029207 4.846715 46 H 6.425399 7.411071 7.280370 6.125303 4.893906 47 H 6.780580 7.934246 8.075946 7.110783 5.798526 48 H 7.825680 8.926527 8.915940 7.805373 6.523544 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533411 5.463447 6.245019 7.015344 7.070325 33 H 3.044880 3.539223 3.907250 3.884207 3.429554 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065983 36 H 7.287382 8.326569 9.605338 10.008507 9.167052 37 H 8.326595 9.166248 10.530215 11.147923 10.474854 38 H 10.060573 10.676111 12.062232 12.863711 12.365134 39 H 8.191968 8.270341 9.572091 10.686428 10.632192 40 H 5.930918 6.198296 7.549123 8.540838 8.353757 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746505 3.990512 4.917604 4.969248 4.035039 45 H 3.457249 4.471188 5.688343 6.113788 5.417552 46 H 3.347460 3.694223 4.800328 5.516628 5.289997 47 H 4.007617 4.731009 5.656730 5.990199 5.435514 48 H 2.667856 3.178198 3.938750 4.281073 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971984 4.165200 0.000000 34 H 4.434404 4.966557 4.925381 0.000000 35 H 2.796665 7.125225 4.720290 3.515152 0.000000 36 H 7.805781 8.861847 8.518108 5.285659 5.201921 37 H 9.093331 8.518742 9.255042 5.684095 6.805461 38 H 11.009718 9.277822 10.904893 7.065660 8.938844 39 H 9.467673 7.466458 9.520749 5.037285 8.088514 40 H 7.143566 6.520064 7.581312 2.783034 5.628322 41 H 3.371842 5.124888 4.128241 3.185751 4.516331 42 H 3.388286 7.773741 4.646221 6.937075 6.028484 43 H 2.134549 7.863584 3.942386 6.556770 4.534120 44 H 2.799701 5.165080 2.694310 3.631147 2.580014 45 H 4.099135 4.604478 3.798625 2.526099 3.094583 46 H 4.288496 7.319821 6.177237 2.624054 3.062932 47 H 4.442075 8.545882 6.759353 3.893956 2.514804 48 H 3.111715 7.776599 5.647135 3.725492 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304686 0.000000 38 H 4.709130 2.464188 0.000000 39 H 6.294412 4.960135 4.302289 0.000000 40 H 4.753696 4.298188 4.959725 2.479196 0.000000 41 H 8.257294 8.866637 10.172139 7.449916 5.536325 42 H 11.070717 12.231008 13.937754 11.671632 9.565949 43 H 9.655851 11.097125 13.091947 11.581311 9.260909 44 H 5.955753 7.009163 8.973061 8.261343 6.070386 45 H 4.829101 5.474667 7.277617 6.600958 4.538257 46 H 5.804372 6.861021 8.438281 6.353445 4.009295 47 H 5.388490 6.968863 8.867527 7.527560 5.133079 48 H 6.710694 8.105458 9.918231 8.070889 5.680722 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966559 4.506729 0.000000 45 H 4.552399 7.169209 6.066715 1.778070 0.000000 46 H 3.522709 6.479637 6.126793 4.755431 4.377641 47 H 4.895988 6.910682 6.020163 4.915373 4.848563 48 H 3.518283 5.183622 4.622043 4.442278 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921398453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000023 -0.000008 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2399. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1443 955. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 4.48D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000005 -0.000002955 -0.000001219 2 9 -0.000001052 -0.000001275 -0.000000252 3 9 0.000000956 0.000002928 0.000000977 4 8 0.000000357 0.000000989 0.000000235 5 7 -0.000002065 0.000000650 0.000000962 6 7 -0.000002187 0.000001633 0.000001153 7 7 -0.000002924 0.000002268 0.000001652 8 7 0.000000714 -0.000000923 -0.000000561 9 7 0.000001345 0.000001221 0.000000176 10 6 -0.000002500 0.000002012 0.000001682 11 6 -0.000002652 0.000001096 0.000001190 12 6 -0.000001123 -0.000000081 0.000000217 13 6 -0.000000047 -0.000000113 0.000000117 14 6 0.000000556 -0.000001061 -0.000000627 15 6 0.000001755 -0.000000969 -0.000000962 16 6 0.000000344 -0.000001564 -0.000000662 17 6 0.000000171 -0.000002590 -0.000001103 18 6 0.000000457 -0.000001459 -0.000000899 19 6 0.000000901 0.000000913 -0.000000188 20 6 0.000000569 -0.000000910 -0.000000554 21 6 0.000000196 -0.000001450 -0.000000600 22 6 0.000000487 -0.000000927 -0.000000483 23 6 0.000001059 0.000000143 -0.000000093 24 6 0.000001313 0.000000732 -0.000000040 25 6 0.000001320 0.000000108 -0.000000266 26 6 0.000000074 0.000000357 0.000000107 27 6 0.000000382 0.000001490 0.000000576 28 6 0.000000662 0.000001804 0.000000448 29 6 0.000000055 0.000001174 0.000000520 30 6 -0.000000487 0.000000093 0.000000184 31 6 -0.000000394 -0.000000339 -0.000000065 32 1 -0.000002758 0.000002946 0.000002043 33 1 -0.000002592 0.000000859 0.000001078 34 1 0.000000525 0.000000523 0.000000055 35 1 0.000000136 -0.000001764 -0.000000737 36 1 0.000000018 -0.000003304 -0.000001347 37 1 -0.000000282 -0.000002245 -0.000000858 38 1 0.000000042 -0.000001267 -0.000000560 39 1 0.000001821 0.000001571 0.000000137 40 1 0.000001512 0.000000567 -0.000000199 41 1 0.000000866 0.000002034 0.000000621 42 1 0.000000147 0.000001516 0.000000571 43 1 -0.000000823 -0.000000447 0.000000050 44 1 -0.000001842 -0.000000942 0.000000192 45 1 -0.000001528 -0.000000604 0.000000142 46 1 0.000002268 -0.000000187 -0.000000698 47 1 0.000002305 -0.000001631 -0.000001320 48 1 0.000001950 -0.000000621 -0.000000790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000051 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 2.09D-11 DEPred=-2.88D-11 R=-7.26D-01 Trust test=-7.26D-01 RLast= 7.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00219 0.00349 0.00463 0.00614 0.00757 Eigenvalues --- 0.00849 0.01027 0.01156 0.01619 0.01672 Eigenvalues --- 0.01803 0.01882 0.01971 0.02052 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02313 0.02437 0.02485 Eigenvalues --- 0.02511 0.03164 0.03598 0.04523 0.04769 Eigenvalues --- 0.05148 0.05367 0.05535 0.05578 0.05625 Eigenvalues --- 0.05690 0.06072 0.06828 0.07198 0.08081 Eigenvalues --- 0.08429 0.08907 0.08992 0.09538 0.12884 Eigenvalues --- 0.14742 0.15509 0.15807 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16086 0.16408 0.17757 0.18230 Eigenvalues --- 0.19337 0.20563 0.21640 0.21983 0.22244 Eigenvalues --- 0.22724 0.22887 0.23093 0.23639 0.23873 Eigenvalues --- 0.24385 0.24548 0.24720 0.24964 0.25030 Eigenvalues --- 0.25174 0.25323 0.25959 0.26527 0.28608 Eigenvalues --- 0.29333 0.30261 0.30840 0.30953 0.32601 Eigenvalues --- 0.33451 0.34169 0.34510 0.34562 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35460 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35779 Eigenvalues --- 0.35968 0.36029 0.36172 0.37528 0.38378 Eigenvalues --- 0.38745 0.39588 0.41062 0.42533 0.42923 Eigenvalues --- 0.43618 0.43743 0.45660 0.45802 0.45903 Eigenvalues --- 0.46787 0.47201 0.47528 0.47635 0.48035 Eigenvalues --- 0.48182 0.49776 0.50739 0.52083 0.53480 Eigenvalues --- 0.54122 0.54879 0.56049 0.60339 0.62589 Eigenvalues --- 0.66791 0.71673 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.73232415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18882741D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15802 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09492 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12094 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 0.00000 0.00000 1.23711 D6 -0.88269 0.00000 0.00000 0.00000 0.00000 -0.88269 D7 -2.98088 0.00000 0.00000 0.00000 0.00000 -2.98088 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 0.00000 0.00000 -3.07922 D13 0.07109 0.00000 0.00000 0.00000 0.00000 0.07109 D14 -1.57196 0.00000 0.00000 0.00000 0.00000 -1.57196 D15 2.57305 -0.00000 0.00000 -0.00000 -0.00000 2.57305 D16 0.52041 -0.00000 0.00000 -0.00000 -0.00000 0.52041 D17 1.49293 0.00000 0.00000 -0.00000 -0.00000 1.49293 D18 -0.64525 -0.00000 0.00000 -0.00000 -0.00000 -0.64525 D19 -2.69789 -0.00000 0.00000 -0.00000 -0.00000 -2.69789 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13164 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12764 -0.00000 0.00000 -0.00000 -0.00000 -3.12765 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14122 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.381354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963055 7.947522 6.664970 2 9 0 -2.011433 10.803169 2.889717 3 9 0 2.350516 9.529327 -0.057322 4 8 0 1.107020 8.410680 4.442311 5 7 0 1.134144 11.170767 5.057474 6 7 0 2.182766 10.901510 5.860793 7 7 0 2.701606 12.555772 4.412618 8 7 0 -0.483078 7.355953 6.490681 9 7 0 3.712708 4.224916 12.039299 10 6 0 3.095468 11.756179 5.439164 11 6 0 1.462075 12.153103 4.199054 12 6 0 -0.086753 10.392970 5.137945 13 6 0 -0.044988 9.172823 4.182739 14 6 0 -1.330255 8.307990 4.366147 15 6 0 -1.303610 7.079410 3.446989 16 6 0 -1.463269 7.860869 5.798777 17 6 0 -2.194702 7.255965 8.035853 18 6 0 -0.876007 7.013147 7.769683 19 6 0 2.938087 4.698218 11.320449 20 6 0 0.107469 6.424422 8.696816 21 6 0 -0.143001 6.371960 10.074295 22 6 0 0.779597 5.803749 10.938388 23 6 0 1.975767 5.285709 10.427639 24 6 0 2.242408 5.340213 9.055301 25 6 0 1.310175 5.907513 8.199264 26 6 0 0.061123 9.664453 2.744142 27 6 0 1.175338 9.353112 1.965869 28 6 0 1.265910 9.842401 0.671859 29 6 0 0.286738 10.640930 0.103435 30 6 0 -0.829754 10.957573 0.870874 31 6 0 -0.920160 10.467494 2.162853 32 1 0 4.075923 11.808979 5.890733 33 1 0 0.774343 12.537253 3.458022 34 1 0 0.973659 7.975162 5.303819 35 1 0 -2.195497 8.928295 4.118796 36 1 0 -2.751216 7.051470 8.938412 37 1 0 -1.057101 6.792494 10.479353 38 1 0 0.584385 5.766268 12.004020 39 1 0 3.171400 4.937466 8.667836 40 1 0 1.505816 5.947217 7.134001 41 1 0 1.965629 8.736284 2.373685 42 1 0 0.400115 11.002532 -0.911410 43 1 0 -1.629010 11.578392 0.483646 44 1 0 -0.935039 11.038174 4.903734 45 1 0 -0.171276 10.052957 6.171623 46 1 0 -0.415696 6.478951 3.655578 47 1 0 -2.191490 6.465249 3.611223 48 1 0 -1.283151 7.386045 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828337 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660498 4.226026 4.800453 0.000000 5 N 5.455308 3.837832 5.507725 2.827939 0.000000 6 N 5.987673 5.140843 6.077426 3.061626 1.348120 7 N 7.641822 5.253911 5.409528 4.441325 2.188839 8 N 2.555507 5.214030 7.458496 2.799407 4.384323 9 N 9.343823 12.639385 13.278576 9.056736 10.180359 10 C 7.260453 5.786912 5.977054 4.017462 2.082112 11 C 6.584028 3.949929 5.078412 3.767089 1.345142 12 C 4.072485 2.987840 5.803185 2.416293 1.449838 13 C 4.022182 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882756 2.440626 3.840141 15 C 3.723275 3.831181 5.624494 2.928154 5.027475 16 C 1.734116 4.173756 7.184887 2.957816 4.272178 17 C 1.716956 6.252916 9.556499 5.014806 5.939497 18 C 2.539531 6.282319 8.831966 4.117875 5.355612 19 C 8.188708 11.525858 12.374915 8.027700 9.185475 20 C 3.984514 7.575326 9.555451 4.800535 6.068497 21 C 4.696658 8.645508 10.901205 6.118674 7.058905 22 C 6.071681 9.877507 11.715518 7.007304 7.969676 23 C 6.755360 10.156790 11.317382 6.807666 8.011298 24 C 6.293536 9.271110 10.029969 5.656550 7.155853 25 C 4.977569 7.949328 9.075850 4.519050 6.132183 26 C 5.240839 2.369252 3.620467 2.355763 2.961733 27 C 6.417439 3.621003 2.346359 2.650586 3.586584 28 C 7.575757 4.072216 1.343909 4.036258 4.584271 29 C 7.801880 3.615422 2.349614 4.946991 5.053843 30 C 6.868983 2.344341 3.607707 4.795093 4.629251 31 C 5.549121 1.353472 4.062838 3.679113 3.618507 32 H 8.065824 6.861024 6.599485 4.739277 3.123412 33 H 6.731886 3.330250 4.887698 4.255362 2.134242 34 H 4.165479 4.768258 5.749174 0.974504 3.209101 35 H 2.834442 2.249371 6.202213 3.358453 4.122658 36 H 2.452820 7.156063 10.634410 6.078516 6.864860 37 H 4.417723 8.637062 11.407175 6.614214 7.305313 38 H 6.771090 10.732156 12.757579 8.027796 8.818466 39 H 7.120635 9.729074 9.893807 5.846361 7.485931 40 H 4.918539 7.346105 8.078376 3.670543 5.633434 41 H 6.582492 4.511687 2.585895 2.263281 3.717634 42 H 8.834338 4.505982 2.589182 5.989970 6.016202 43 H 7.291890 2.556638 4.508652 5.761188 5.359206 44 H 4.094745 2.295673 6.138694 3.359560 2.079119 45 H 3.531328 3.836653 6.740429 2.705851 2.048157 46 H 4.207396 4.672449 5.544579 2.582478 5.136191 47 H 3.481065 4.401198 6.593680 3.918620 5.940823 48 H 4.619241 3.528188 4.881579 3.307365 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480453 6.441946 0.000000 9 N 9.224509 11.339830 7.628576 0.000000 10 C 1.319566 1.359512 5.768333 10.033080 0.000000 11 C 2.201648 1.320678 5.661079 11.375014 2.088874 12 C 2.435536 3.602604 3.348200 10.005472 3.474997 13 C 3.281328 4.363596 2.969770 10.016367 4.256148 14 C 4.615369 5.856766 2.477443 10.048891 5.712127 15 C 5.708741 6.853082 3.164461 10.350815 6.722561 16 C 4.747938 6.427265 1.301709 8.885663 6.007066 17 C 6.097796 8.074008 2.308075 7.753214 7.414892 18 C 5.302765 7.402019 1.381215 6.860040 6.610619 19 C 8.298144 10.464951 6.488034 1.157928 9.188530 20 C 5.691591 7.916903 2.466481 5.385886 6.925899 21 C 6.609056 8.853582 3.731780 4.830893 7.807813 22 C 7.330623 9.584863 4.877067 3.508256 8.428295 23 C 7.241281 9.463674 5.082466 2.596092 8.246551 24 C 6.413772 8.592419 4.250737 3.508548 7.414094 25 C 5.582999 7.776510 2.869318 4.832098 6.709122 26 C 3.968021 4.256253 4.434172 11.372008 4.565710 27 C 4.310786 4.309653 5.216599 11.584931 4.639548 28 C 5.374697 4.839099 6.565065 12.913623 5.453166 29 C 6.067124 5.297855 7.223614 13.977387 6.132108 30 C 5.829040 5.250590 6.683867 13.809285 6.075723 31 C 4.846780 4.747582 5.348161 12.568908 5.340430 32 H 2.099629 2.152039 6.401084 9.770097 1.080738 33 H 3.229956 2.150799 6.133841 12.303140 3.150020 34 H 3.214914 4.976146 1.978419 8.181285 4.337797 35 H 5.108554 6.101356 3.321216 10.943629 6.142851 36 H 6.974147 8.972927 3.350902 7.706310 8.280262 37 H 6.979388 9.173250 4.068967 5.637105 8.202774 38 H 8.164850 10.402374 5.836393 3.487609 9.234821 39 H 6.665336 8.738774 4.893290 3.488196 7.544861 40 H 5.159878 7.246298 2.520734 5.647888 6.256477 41 H 4.110386 4.391742 4.985092 10.808738 4.448984 42 H 7.003626 6.004556 8.298706 14.987669 6.939935 43 H 6.625822 5.928434 7.431462 14.701724 6.849048 44 H 3.264253 3.971081 4.035025 10.905885 4.128826 45 H 2.521542 4.196622 2.733651 9.136794 3.756206 46 H 5.583369 6.871567 2.968415 9.613073 6.584724 47 H 6.623828 7.853604 3.464579 10.531435 7.699821 48 H 6.029623 6.830795 4.169457 11.308857 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435073 2.956862 2.518794 1.506664 2.483359 17 C 7.216301 4.762575 4.810624 3.914175 4.677915 18 C 6.680955 4.355705 4.268602 3.669743 4.344297 19 C 10.414806 8.933264 8.936875 8.922528 9.254914 20 C 7.408279 5.334103 5.287140 4.936554 5.475476 21 C 8.397401 6.367043 6.524176 6.143349 6.765255 22 C 9.284325 7.446922 7.594037 7.342822 7.879601 23 C 9.285486 7.636685 7.628360 7.536952 7.918406 24 C 8.402828 6.804486 6.607794 6.599984 6.859462 25 C 7.418365 5.607353 5.350812 5.237073 5.548813 26 C 3.205123 2.506571 1.523981 2.531171 3.006482 27 C 3.592949 3.568787 2.536968 3.623756 3.675407 28 C 4.221247 4.698803 3.806976 4.768884 4.683792 29 C 4.521302 5.054431 4.348114 5.121327 5.137411 30 C 4.214090 4.367920 3.843129 4.414490 4.679856 31 C 3.558432 3.090517 2.553828 3.112257 3.643508 32 H 3.132476 4.460902 5.181551 6.618765 7.568361 33 H 1.081515 2.856847 3.537783 4.810477 5.840040 34 H 4.349051 2.645332 1.931024 2.509586 3.071831 35 H 4.876849 2.762380 2.165311 1.092980 2.159899 36 H 8.138795 5.719138 5.868580 4.950109 5.679090 37 H 8.632759 6.514265 6.807179 6.304175 7.042530 38 H 10.123216 8.306611 8.554132 8.274255 8.860680 39 H 8.657783 7.268989 6.956974 7.080243 7.202144 40 H 6.865045 5.126913 4.638909 4.612761 4.771666 41 H 3.906429 3.820735 2.739676 3.875073 3.819050 42 H 5.344943 6.099451 5.431050 6.173115 6.106490 43 H 4.867171 5.044431 4.688196 5.085136 5.397048 44 H 2.736018 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765480 4.189008 46 H 6.001449 4.198233 2.769886 2.164881 1.091995 47 H 6.785703 4.710392 3.502151 2.169639 1.092015 48 H 5.788087 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487239 3.722135 1.400448 26 C 3.861020 6.236326 5.758793 10.319566 6.777483 27 C 4.886738 7.252578 6.585416 10.596390 7.417763 28 C 6.136788 8.537792 7.935464 11.943670 8.799120 29 C 6.574814 8.974340 8.560616 12.967917 9.573781 30 C 5.854497 8.179358 7.946962 12.750285 9.092481 31 C 4.506596 6.813993 6.585667 11.490526 7.752105 32 H 6.802843 8.040660 7.145073 9.018836 7.253702 33 H 5.688111 7.593666 7.199293 11.311499 8.078143 34 H 2.489309 4.244969 3.229121 7.127214 3.829818 35 H 2.120823 4.259110 4.328721 9.803624 5.703621 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734893 2.724664 4.588568 2.160819 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776288 4.027406 2.685774 4.597580 2.150696 41 H 4.924931 7.180518 6.337262 9.863885 6.984229 42 H 7.639951 10.041083 9.638727 13.993000 10.647194 43 H 6.488302 8.720047 8.631038 13.624664 9.850631 44 H 3.342963 5.069717 4.941457 9.816842 6.063086 45 H 2.571674 3.923361 3.505835 8.053060 4.429510 46 H 2.756884 4.791182 4.174101 8.553895 5.068605 47 H 2.695079 4.494729 4.395848 9.426936 5.581231 48 H 3.437677 5.711744 5.399169 10.229310 6.520992 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086633 9.048501 7.955362 6.740406 27 C 8.739099 9.657157 9.422632 8.215963 7.123590 28 C 10.121008 11.043044 10.790856 9.565843 8.493946 29 C 10.854807 11.875918 11.752463 10.585753 9.433721 30 C 10.305456 11.423955 11.461795 10.391235 9.153562 31 C 8.942499 10.082148 10.175656 9.154054 7.887083 32 H 8.053738 8.509253 8.218712 7.431097 6.914187 33 H 9.089963 10.064590 10.129357 9.234833 8.168228 34 H 5.155058 6.041611 5.872896 4.756711 3.573796 35 H 6.798202 8.069746 8.394604 7.545755 6.169690 36 H 2.924850 4.245391 5.261186 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326809 9.130201 8.762006 7.500260 6.509142 42 H 11.934106 12.945619 12.796045 11.609963 10.478159 43 H 11.013433 12.183986 12.307529 11.286099 10.016409 44 H 7.009678 8.170449 8.489828 7.732946 6.498091 45 H 5.364828 6.456158 6.741670 6.029214 4.846723 46 H 6.425398 7.411069 7.280366 6.125296 4.893900 47 H 6.780583 7.934248 8.075944 7.110777 5.798521 48 H 7.825680 8.926525 8.915937 7.805369 6.523540 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463445 6.245018 7.015346 7.070328 33 H 3.044880 3.539219 3.907246 3.884206 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065984 36 H 7.287380 8.326567 9.605337 10.008506 9.167051 37 H 8.326587 9.166240 10.530207 11.147916 10.474848 38 H 10.060566 10.676102 12.062223 12.863703 12.365127 39 H 8.191969 8.270341 9.572091 10.686427 10.632193 40 H 5.930922 6.198300 7.549125 8.540840 8.353760 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990510 4.917602 4.969246 4.035039 45 H 3.457249 4.471187 5.688343 6.113787 5.417551 46 H 3.347461 3.694226 4.800331 5.516630 5.289997 47 H 4.007618 4.731012 5.656733 5.990200 5.435514 48 H 2.667857 3.178201 3.938754 4.281075 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966555 4.925380 0.000000 35 H 2.796665 7.125224 4.720292 3.515152 0.000000 36 H 7.805779 8.861832 8.518102 5.285656 5.201922 37 H 9.093325 8.518714 9.255027 5.684087 6.805459 38 H 11.009712 9.277795 10.904880 7.065652 8.938843 39 H 9.467675 7.466468 9.520756 5.037288 8.088514 40 H 7.143569 6.520078 7.581323 2.783041 5.628322 41 H 3.371842 5.124883 4.128234 3.185749 4.516332 42 H 3.388286 7.773742 4.646219 6.937074 6.028486 43 H 2.134549 7.863589 3.942390 6.556769 4.534120 44 H 2.799701 5.165080 2.694310 3.631149 2.580014 45 H 4.099135 4.604478 3.798625 2.526102 3.094581 46 H 4.288495 7.319820 6.177237 2.624053 3.062932 47 H 4.442074 8.545881 6.759354 3.893955 2.514805 48 H 3.111714 7.776599 5.647136 3.725491 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304690 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294410 4.960135 4.302288 0.000000 40 H 4.753693 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866627 10.172128 7.449915 5.536328 42 H 11.070717 12.231001 13.937746 11.671632 9.565951 43 H 9.655850 11.097120 13.091942 11.581312 9.260912 44 H 5.955748 7.009154 8.973055 8.261352 6.070397 45 H 4.829092 5.474654 7.277608 6.600970 4.538272 46 H 5.804375 6.861022 8.438280 6.353437 4.009286 47 H 5.388496 6.968870 8.867531 7.527552 5.133069 48 H 6.710697 8.105459 9.918230 8.070883 5.680715 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506729 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522714 6.479639 6.126793 4.755432 4.377641 47 H 4.895992 6.910685 6.020162 4.915374 4.848563 48 H 3.518288 5.183625 4.622042 4.442278 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925086509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000007 0.000002 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2647. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3036 2935. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000034 -0.000002949 -0.000001259 2 9 -0.000001036 -0.000001291 -0.000000254 3 9 0.000000998 0.000002870 0.000000896 4 8 0.000000405 0.000000843 0.000000265 5 7 -0.000001940 0.000000697 0.000000967 6 7 -0.000002196 0.000001439 0.000000998 7 7 -0.000002811 0.000002318 0.000001692 8 7 0.000000554 -0.000000866 -0.000000457 9 7 0.000001263 0.000001244 0.000000165 10 6 -0.000002587 0.000002162 0.000001732 11 6 -0.000002673 0.000001045 0.000001249 12 6 -0.000001346 -0.000000195 0.000000295 13 6 -0.000000055 -0.000000011 0.000000023 14 6 0.000000533 -0.000001086 -0.000000610 15 6 0.000001854 -0.000000882 -0.000000887 16 6 0.000000463 -0.000001523 -0.000000749 17 6 0.000000212 -0.000002700 -0.000001123 18 6 0.000000481 -0.000001504 -0.000000791 19 6 0.000001227 0.000000737 0.000000041 20 6 0.000000590 -0.000000903 -0.000000594 21 6 0.000000203 -0.000001474 -0.000000623 22 6 0.000000325 -0.000000909 -0.000000459 23 6 0.000000915 0.000000228 -0.000000200 24 6 0.000001387 0.000000792 -0.000000143 25 6 0.000001228 0.000000190 -0.000000269 26 6 -0.000000001 0.000000399 0.000000163 27 6 0.000000457 0.000001469 0.000000484 28 6 0.000000569 0.000001856 0.000000597 29 6 0.000000063 0.000001182 0.000000472 30 6 -0.000000447 0.000000124 0.000000154 31 6 -0.000000387 -0.000000284 -0.000000010 32 1 -0.000002794 0.000002944 0.000001981 33 1 -0.000002572 0.000000843 0.000001056 34 1 0.000000494 0.000000577 0.000000062 35 1 0.000000114 -0.000001758 -0.000000754 36 1 0.000000021 -0.000003312 -0.000001362 37 1 -0.000000307 -0.000002302 -0.000000858 38 1 0.000000021 -0.000001323 -0.000000552 39 1 0.000001870 0.000001599 0.000000133 40 1 0.000001547 0.000000598 -0.000000175 41 1 0.000000853 0.000002014 0.000000584 42 1 0.000000119 0.000001495 0.000000586 43 1 -0.000000810 -0.000000454 0.000000039 44 1 -0.000001845 -0.000000929 0.000000168 45 1 -0.000001492 -0.000000576 0.000000156 46 1 0.000002263 -0.000000194 -0.000000717 47 1 0.000002289 -0.000001624 -0.000001307 48 1 0.000001946 -0.000000616 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000069 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= -4.77D-11 DEPred=-3.38D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00219 0.00349 0.00463 0.00614 0.00757 Eigenvalues --- 0.00849 0.01027 0.01156 0.01619 0.01672 Eigenvalues --- 0.01803 0.01882 0.01971 0.02052 0.02112 Eigenvalues --- 0.02147 0.02155 0.02167 0.02186 0.02205 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02269 0.02282 0.02313 0.02437 0.02485 Eigenvalues --- 0.02511 0.03164 0.03598 0.04523 0.04769 Eigenvalues --- 0.05148 0.05367 0.05535 0.05578 0.05625 Eigenvalues --- 0.05690 0.06072 0.06828 0.07198 0.08081 Eigenvalues --- 0.08429 0.08907 0.08992 0.09538 0.12884 Eigenvalues --- 0.14742 0.15509 0.15807 0.15893 0.15951 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16026 0.16086 0.16408 0.17757 0.18230 Eigenvalues --- 0.19337 0.20563 0.21640 0.21983 0.22244 Eigenvalues --- 0.22724 0.22887 0.23093 0.23639 0.23873 Eigenvalues --- 0.24385 0.24548 0.24720 0.24964 0.25030 Eigenvalues --- 0.25174 0.25323 0.25959 0.26527 0.28608 Eigenvalues --- 0.29333 0.30261 0.30840 0.30953 0.32601 Eigenvalues --- 0.33451 0.34169 0.34510 0.34562 0.34647 Eigenvalues --- 0.34723 0.34902 0.35147 0.35327 0.35460 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35779 Eigenvalues --- 0.35968 0.36029 0.36172 0.37528 0.38378 Eigenvalues --- 0.38745 0.39588 0.41062 0.42533 0.42923 Eigenvalues --- 0.43618 0.43743 0.45660 0.45802 0.45903 Eigenvalues --- 0.46787 0.47201 0.47528 0.47635 0.48035 Eigenvalues --- 0.48182 0.49776 0.50739 0.52083 0.53480 Eigenvalues --- 0.54122 0.54879 0.56049 0.60339 0.62589 Eigenvalues --- 0.66791 0.71673 1.30218 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.07433490D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18882740D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 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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 0.000021 0.000004 NO Predicted change in Energy=-2.021629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963061 7.947504 6.664964 2 9 0 -2.011425 10.803183 2.889726 3 9 0 2.350499 9.529309 -0.057336 4 8 0 1.107019 8.410674 4.442306 5 7 0 1.134157 11.170761 5.057471 6 7 0 2.182782 10.901499 5.860784 7 7 0 2.701619 12.555767 4.412616 8 7 0 -0.483077 7.355961 6.490685 9 7 0 3.712707 4.224931 12.039311 10 6 0 3.095484 11.756168 5.439156 11 6 0 1.462086 12.153101 4.199055 12 6 0 -0.086743 10.392969 5.137946 13 6 0 -0.044986 9.172823 4.182738 14 6 0 -1.330256 8.307996 4.366149 15 6 0 -1.303621 7.079418 3.446988 16 6 0 -1.463269 7.860871 5.798778 17 6 0 -2.194708 7.255947 8.035847 18 6 0 -0.876008 7.013144 7.769683 19 6 0 2.938087 4.698231 11.320458 20 6 0 0.107468 6.424423 8.696818 21 6 0 -0.143019 6.371931 10.074293 22 6 0 0.779579 5.803723 10.938388 23 6 0 1.975767 5.285718 10.427645 24 6 0 2.242426 5.340253 9.055312 25 6 0 1.310192 5.907549 8.199273 26 6 0 0.061123 9.664453 2.744142 27 6 0 1.175330 9.353105 1.965863 28 6 0 1.265899 9.842392 0.671852 29 6 0 0.286729 10.640928 0.103433 30 6 0 -0.829756 10.957578 0.870877 31 6 0 -0.920158 10.467501 2.162857 32 1 0 4.075941 11.808964 5.890721 33 1 0 0.774352 12.537256 3.458027 34 1 0 0.973660 7.975161 5.303817 35 1 0 -2.195497 8.928305 4.118803 36 1 0 -2.751225 7.051442 8.938402 37 1 0 -1.057133 6.792437 10.479346 38 1 0 0.584353 5.766218 12.004016 39 1 0 3.171431 4.937534 8.667852 40 1 0 1.505847 5.947276 7.134013 41 1 0 1.965620 8.736271 2.373674 42 1 0 0.400103 11.002527 -0.911414 43 1 0 -1.629010 11.578403 0.483653 44 1 0 -0.935027 11.038178 4.903738 45 1 0 -0.171264 10.052955 6.171624 46 1 0 -0.415708 6.478954 3.655572 47 1 0 -2.191502 6.465260 3.611225 48 1 0 -1.283165 7.386056 2.398817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828346 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660502 4.226026 4.800454 0.000000 5 N 5.455329 3.837827 5.507731 2.827940 0.000000 6 N 5.987694 5.140838 6.077431 3.061626 1.348120 7 N 7.641842 5.253906 5.409547 4.441331 2.188839 8 N 2.555507 5.214028 7.458496 2.799407 4.384318 9 N 9.343823 12.639383 13.278588 9.056740 10.180352 10 C 7.260474 5.786907 5.977066 4.017466 2.082111 11 C 6.584047 3.949924 5.078427 3.767094 1.345142 12 C 4.072504 2.987837 5.803189 2.416293 1.449839 13 C 4.022190 2.863012 4.882997 1.405476 2.479374 14 C 2.842631 2.978217 5.882753 2.440625 3.840141 15 C 3.723262 3.831182 5.624486 2.928153 5.027475 16 C 1.734116 4.173758 7.184885 2.957816 4.272181 17 C 1.716956 6.252922 9.556499 5.014811 5.939514 18 C 2.539532 6.282320 8.831968 4.117879 5.355618 19 C 8.188709 11.525856 12.374925 8.027704 9.185468 20 C 3.984514 7.575325 9.555454 4.800538 6.068497 21 C 4.696657 8.645515 10.901218 6.118688 7.058927 22 C 6.071680 9.877512 11.715533 7.007316 7.969692 23 C 6.755361 10.156788 11.317390 6.807669 8.011293 24 C 6.293538 9.271101 10.029966 5.656542 7.155824 25 C 4.977570 7.949318 9.075845 4.519039 6.132154 26 C 5.240844 2.369252 3.620467 2.355764 2.961733 27 C 6.417440 3.621003 2.346359 2.650587 3.586588 28 C 7.575757 4.072216 1.343909 4.036259 4.584275 29 C 7.801881 3.615422 2.349614 4.946992 5.053846 30 C 6.868986 2.344341 3.607707 4.795093 4.629252 31 C 5.549126 1.353472 4.062838 3.679113 3.618505 32 H 8.065846 6.861020 6.599496 4.739281 3.123412 33 H 6.731903 3.330245 4.887715 4.255367 2.134242 34 H 4.165483 4.768257 5.749176 0.974504 3.209097 35 H 2.834442 2.249372 6.202210 3.358453 4.122657 36 H 2.452819 7.156070 10.634411 6.078522 6.864882 37 H 4.417721 8.637076 11.407195 6.614235 7.305355 38 H 6.771088 10.732165 12.757599 8.027814 8.818495 39 H 7.120637 9.729059 9.893798 5.846344 7.485884 40 H 4.918542 7.346088 8.078360 3.670515 5.633381 41 H 6.582493 4.511687 2.585894 2.263283 3.717640 42 H 8.834338 4.505982 2.589182 5.989971 6.016205 43 H 7.291894 2.556638 4.508652 5.761189 5.359205 44 H 4.094765 2.295669 6.138698 3.359560 2.079118 45 H 3.531351 3.836650 6.740432 2.705851 2.048157 46 H 4.207384 4.672450 5.544569 2.582477 5.136191 47 H 3.481045 4.401200 6.593672 3.918619 5.940823 48 H 4.619230 3.528189 4.881571 3.307366 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480448 6.441944 0.000000 9 N 9.224501 11.339824 7.628578 0.000000 10 C 1.319566 1.359512 5.768330 10.033073 0.000000 11 C 2.201648 1.320678 5.661075 11.375007 2.088874 12 C 2.435536 3.602604 3.348194 10.005466 3.474997 13 C 3.281327 4.363598 2.969769 10.016368 4.256150 14 C 4.615368 5.856768 2.477445 10.048896 5.712128 15 C 5.708740 6.853085 3.164468 10.350828 6.722562 16 C 4.747941 6.427268 1.301709 8.885665 6.007070 17 C 6.097816 8.074027 2.308074 7.753214 7.414912 18 C 5.302772 7.402026 1.381215 6.860041 6.610627 19 C 8.298136 10.464945 6.488036 1.157928 9.188524 20 C 5.691592 7.916905 2.466481 5.385887 6.925901 21 C 6.609084 8.853608 3.731782 4.830893 7.807843 22 C 7.330645 9.584885 4.877069 3.508256 8.428319 23 C 7.241275 9.463670 5.082468 2.596092 8.246546 24 C 6.413737 8.592388 4.250736 3.508549 7.414058 25 C 5.582963 7.776480 2.869317 4.832099 6.709088 26 C 3.968019 4.256257 4.434171 11.372012 4.565711 27 C 4.310788 4.309664 5.216600 11.584939 4.639555 28 C 5.374700 4.839112 6.565065 12.913631 5.453174 29 C 6.067125 5.297864 7.223614 13.977394 6.132113 30 C 5.829039 5.250593 6.683866 13.809288 6.075724 31 C 4.846778 4.747582 5.348160 12.568909 5.340429 32 H 2.099629 2.152039 6.401081 9.770090 1.080738 33 H 3.229956 2.150800 6.133837 12.303134 3.150019 34 H 3.214909 4.976146 1.978420 8.181289 4.337795 35 H 5.108553 6.101356 3.321216 10.943631 6.142851 36 H 6.974173 8.972950 3.350902 7.706310 8.280288 37 H 6.979438 9.173299 4.068970 5.637105 8.202827 38 H 8.164888 10.402411 5.836396 3.487608 9.234862 39 H 6.665279 8.738721 4.893289 3.488197 7.544801 40 H 5.159813 7.246242 2.520731 5.647889 6.256414 41 H 4.110390 4.391757 4.985093 10.808749 4.448995 42 H 7.003628 6.004566 8.298706 14.987676 6.939941 43 H 6.625820 5.928435 7.431461 14.701726 6.849048 44 H 3.264253 3.971079 4.035019 10.905878 4.128825 45 H 2.521542 4.196621 2.733643 9.136785 3.756206 46 H 5.583369 6.871571 2.968425 9.613091 6.584727 47 H 6.623827 7.853606 3.464586 10.531449 7.699822 48 H 6.029622 6.830798 4.169464 11.308871 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827263 3.914045 2.551046 1.534591 0.000000 16 C 5.435076 2.956864 2.518795 1.506664 2.483359 17 C 7.216317 4.762589 4.810630 3.914174 4.677907 18 C 6.680960 4.355709 4.268605 3.669744 4.344299 19 C 10.414800 8.933258 8.936876 8.922532 9.254927 20 C 7.408280 5.334102 5.287141 4.936556 5.475482 21 C 8.397423 6.367059 6.524188 6.143352 6.765256 22 C 9.284342 7.446933 7.594046 7.342826 7.879605 23 C 9.285481 7.636680 7.628361 7.536955 7.918416 24 C 8.402801 6.804464 6.607785 6.599985 6.859478 25 C 7.418338 5.607329 5.350801 5.237074 5.548828 26 C 3.205127 2.506571 1.523981 2.531170 3.006481 27 C 3.592959 3.568789 2.536969 3.623754 3.675402 28 C 4.221259 4.698805 3.806976 4.768881 4.683785 29 C 4.521311 5.054432 4.348114 5.121325 5.137405 30 C 4.214093 4.367920 3.843128 4.414489 4.679853 31 C 3.558432 3.090516 2.553828 3.112257 3.643507 32 H 3.132475 4.460902 5.181552 6.618766 7.568363 33 H 1.081515 2.856847 3.537786 4.810478 5.840042 34 H 4.349050 2.645328 1.931023 2.509587 3.071836 35 H 4.876849 2.762379 2.165311 1.092980 2.159899 36 H 8.138815 5.719155 5.868588 4.950108 5.679081 37 H 8.632801 6.514296 6.807199 6.304180 7.042526 38 H 10.123246 8.306631 8.554146 8.274260 8.860681 39 H 8.657738 7.268955 6.956958 7.080243 7.202165 40 H 6.864995 5.126872 4.638886 4.612759 4.771688 41 H 3.906442 3.820738 2.739676 3.875071 3.819044 42 H 5.344952 6.099453 5.431050 6.173113 6.106483 43 H 4.867172 5.044431 4.688196 5.085135 5.397046 44 H 2.736016 1.091207 2.188963 2.810534 4.234354 45 H 3.312019 1.091441 2.178588 2.765481 4.189009 46 H 6.001452 4.198233 2.769886 2.164881 1.091995 47 H 6.785704 4.710392 3.502150 2.169638 1.092015 48 H 5.788089 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737130 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227959 0.000000 21 C 4.715933 3.024264 2.501930 3.721212 1.401048 22 C 5.973090 4.402281 3.774169 2.455046 2.421081 23 C 6.315441 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939367 3.765108 2.454999 2.421155 25 C 4.155710 3.758883 2.487239 3.722136 1.400448 26 C 3.861021 6.236330 5.758795 10.319569 6.777484 27 C 4.886737 7.252581 6.585418 10.596396 7.417766 28 C 6.136787 8.537793 7.935466 11.943677 8.799122 29 C 6.574813 8.974342 8.560617 12.967922 9.573783 30 C 5.854497 8.179361 7.946963 12.750287 9.092482 31 C 4.506596 6.813998 6.585669 11.490527 7.752106 32 H 6.802848 8.040682 7.145082 9.018830 7.253705 33 H 5.688114 7.593680 7.199297 11.311494 8.078142 34 H 2.489311 4.244974 3.229124 7.127217 3.829821 35 H 2.120823 4.259110 4.328721 9.803625 5.703621 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818114 2.734887 2.724664 4.588568 2.160819 38 H 6.861874 5.068416 4.649415 2.673559 3.405615 39 H 6.185299 5.879619 4.636446 2.673581 3.405811 40 H 3.776288 4.027410 2.685775 4.597581 2.150696 41 H 4.924930 7.180521 6.337265 9.863894 6.984234 42 H 7.639950 10.041085 9.638728 13.993006 10.647196 43 H 6.488303 8.720050 8.631039 13.624665 9.850632 44 H 3.342965 5.069731 4.941460 9.816835 6.063083 45 H 2.571677 3.923380 3.505840 8.053051 4.429508 46 H 2.756884 4.791176 4.174104 8.553912 5.068614 47 H 2.695078 4.494716 4.395848 9.426949 5.581236 48 H 3.437677 5.711737 5.399170 10.229323 6.520998 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417265 2.791967 2.407345 1.386971 0.000000 26 C 8.038252 9.086643 9.048503 7.955355 6.740397 27 C 8.739112 9.657170 9.422637 8.215958 7.123583 28 C 10.121020 11.043057 10.790862 9.565839 8.493940 29 C 10.854818 11.875929 11.752467 10.585748 9.433715 30 C 10.305466 11.423963 11.461796 10.391228 9.153554 31 C 8.942509 10.082156 10.175657 9.154046 7.887074 32 H 8.053771 8.509281 8.218707 7.431059 6.914151 33 H 9.089982 10.064605 10.129352 9.234809 8.168203 34 H 5.155071 6.041622 5.872899 4.756703 3.573785 35 H 6.798204 8.069748 8.394604 7.545754 6.169689 36 H 2.924845 4.245388 5.261186 5.279998 4.283679 37 H 1.084665 2.135833 3.386939 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326824 9.130216 8.762013 7.500257 6.509136 42 H 11.934117 12.945631 12.796050 11.609959 10.478152 43 H 11.013442 12.183994 12.307530 11.286092 10.016401 44 H 7.009692 8.170458 8.489821 7.732925 6.498069 45 H 5.364845 6.456168 6.741662 6.029189 4.846696 46 H 6.425402 7.411077 7.280381 6.125318 4.893920 47 H 6.780578 7.934247 8.075955 7.110798 5.798542 48 H 7.825682 8.926531 8.915949 7.805385 6.523555 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533413 5.463451 6.245025 7.015350 7.070329 33 H 3.044885 3.539231 3.907260 3.884217 3.429561 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742980 4.022198 4.969737 5.021724 4.065983 36 H 7.287385 8.326571 9.605339 10.008509 9.167055 37 H 8.326606 9.166260 10.530226 11.147934 10.474864 38 H 10.060581 10.676120 12.062241 12.863719 12.365141 39 H 8.191955 8.270329 9.572080 10.686416 10.632180 40 H 5.930903 6.198281 7.549108 8.540824 8.353744 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746504 3.990512 4.917605 4.969248 4.035039 45 H 3.457249 4.471189 5.688344 6.113789 5.417552 46 H 3.347458 3.694220 4.800323 5.516623 5.289993 47 H 4.007616 4.731007 5.656727 5.990195 5.435511 48 H 2.667856 3.178196 3.938747 4.281069 3.911004 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966553 4.925380 0.000000 35 H 2.796665 7.125224 4.720291 3.515152 0.000000 36 H 7.805784 8.861860 8.518119 5.285662 5.201921 37 H 9.093341 8.518772 9.255064 5.684106 6.805463 38 H 11.009725 9.277842 10.904907 7.065668 8.938845 39 H 9.467661 7.466402 9.520716 5.037272 8.088512 40 H 7.143552 6.520011 7.581279 2.783013 5.628319 41 H 3.371842 5.124892 4.128248 3.185751 4.516331 42 H 3.388286 7.773748 4.646232 6.937075 6.028484 43 H 2.134549 7.863588 3.942392 6.556769 4.534119 44 H 2.799700 5.165079 2.694307 3.631145 2.580013 45 H 4.099135 4.604478 3.798624 2.526097 3.094581 46 H 4.288493 7.319823 6.177239 2.624060 3.062932 47 H 4.442073 8.545883 6.759356 3.893960 2.514805 48 H 3.111713 7.776601 5.647138 3.725497 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304678 0.000000 38 H 4.709126 2.464187 0.000000 39 H 6.294415 4.960135 4.302288 0.000000 40 H 4.753700 4.298188 4.959724 2.479196 0.000000 41 H 8.257295 8.866648 10.172149 7.449904 5.536308 42 H 11.070718 12.231019 13.937762 11.671621 9.565936 43 H 9.655854 11.097135 13.091954 11.581300 9.260897 44 H 5.955766 7.009182 8.973073 8.261320 6.070360 45 H 4.829114 5.474689 7.277628 6.600932 4.538226 46 H 5.804367 6.861020 8.438284 6.353464 4.009316 47 H 5.388480 6.968855 8.867524 7.527582 5.133103 48 H 6.710688 8.105457 9.918233 8.070904 5.680736 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484835 5.966559 4.506729 0.000000 45 H 4.552400 7.169210 6.066715 1.778070 0.000000 46 H 3.522706 6.479631 6.126789 4.755431 4.377642 47 H 4.895987 6.910678 6.020160 4.915373 4.848563 48 H 3.518283 5.183617 4.622038 4.442277 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358969 0.0722495 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920304606 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000010 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3270. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3270. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000148 -0.000002932 -0.000001159 2 9 -0.000001047 -0.000001316 -0.000000302 3 9 0.000000959 0.000002948 0.000001007 4 8 0.000000439 0.000001015 0.000000223 5 7 -0.000002400 0.000000727 0.000000833 6 7 -0.000001831 0.000001511 0.000001566 7 7 -0.000003239 0.000002005 0.000001857 8 7 0.000000807 -0.000000986 -0.000000758 9 7 0.000001367 0.000001209 0.000000172 10 6 -0.000002517 0.000002232 0.000001359 11 6 -0.000002129 0.000001386 0.000000948 12 6 -0.000001227 -0.000000253 0.000000197 13 6 -0.000000124 -0.000000264 0.000000193 14 6 0.000000581 -0.000001039 -0.000000570 15 6 0.000001736 -0.000000944 -0.000000932 16 6 0.000000184 -0.000001510 -0.000000731 17 6 0.000000051 -0.000002529 -0.000001096 18 6 0.000000337 -0.000001458 -0.000000758 19 6 0.000000789 0.000000979 -0.000000279 20 6 0.000000559 -0.000000919 -0.000000422 21 6 0.000000193 -0.000001377 -0.000000541 22 6 0.000000467 -0.000000842 -0.000000528 23 6 0.000001167 0.000000076 -0.000000018 24 6 0.000001293 0.000000666 -0.000000047 25 6 0.000001435 -0.000000012 -0.000000304 26 6 0.000000072 0.000000370 0.000000132 27 6 0.000000521 0.000001452 0.000000501 28 6 0.000000650 0.000001837 0.000000404 29 6 0.000000053 0.000001184 0.000000543 30 6 -0.000000461 0.000000068 0.000000185 31 6 -0.000000560 -0.000000196 -0.000000135 32 1 -0.000002848 0.000002908 0.000002047 33 1 -0.000002597 0.000000817 0.000001112 34 1 0.000000497 0.000000512 0.000000073 35 1 0.000000149 -0.000001782 -0.000000735 36 1 0.000000059 -0.000003293 -0.000001364 37 1 -0.000000231 -0.000002204 -0.000000861 38 1 0.000000049 -0.000001209 -0.000000538 39 1 0.000001786 0.000001523 0.000000114 40 1 0.000001493 0.000000520 -0.000000240 41 1 0.000000873 0.000002032 0.000000645 42 1 0.000000151 0.000001512 0.000000584 43 1 -0.000000825 -0.000000469 0.000000060 44 1 -0.000001884 -0.000000906 0.000000187 45 1 -0.000001524 -0.000000614 0.000000225 46 1 0.000002287 -0.000000196 -0.000000701 47 1 0.000002335 -0.000001610 -0.000001325 48 1 0.000001958 -0.000000627 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000638 RMS 0.000000138 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 171 238 DE= 5.18D-11 DEPred=-2.02D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-4.03701345D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799755D-03 Quartic linear search produced a step of -0.86131. Iteration 1 RMS(Cart)= 0.00001992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 -0.00000 2.65596 R6 1.84155 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 -0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 0.00000 -0.00000 2.71774 R33 2.64760 0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 0.00000 2.04810 R43 2.63487 0.00000 -0.00000 0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 -0.00000 0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 -0.00000 -0.00000 -0.00000 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2.09022 A58 2.09131 -0.00000 -0.00000 0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 -0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 -0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 0.00000 2.10286 A63 2.10473 -0.00000 -0.00000 0.00000 -0.00000 2.10473 A64 2.08370 0.00000 -0.00000 0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 0.00000 2.09473 A66 2.10657 -0.00000 -0.00000 0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 -0.00000 0.00000 -0.00000 2.09492 A71 2.10034 0.00000 0.00000 -0.00000 0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 -0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 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-0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 0.00000 -0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 -0.00000 0.00000 0.00016 D118 3.14052 0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13040 D122 0.00130 -0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.203368D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947529 6.664970 2 9 0 -2.011431 10.803174 2.889722 3 9 0 2.350506 9.529323 -0.057331 4 8 0 1.107024 8.410685 4.442310 5 7 0 1.134144 11.170770 5.057474 6 7 0 2.182769 10.901514 5.860789 7 7 0 2.701606 12.555775 4.412612 8 7 0 -0.483076 7.355952 6.490682 9 7 0 3.712700 4.224911 12.039306 10 6 0 3.095470 11.756182 5.439157 11 6 0 1.462074 12.153105 4.199051 12 6 0 -0.086751 10.392972 5.137946 13 6 0 -0.044986 9.172826 4.182738 14 6 0 -1.330250 8.307990 4.366147 15 6 0 -1.303600 7.079408 3.446992 16 6 0 -1.463265 7.860871 5.798777 17 6 0 -2.194701 7.255968 8.035852 18 6 0 -0.876006 7.013147 7.769684 19 6 0 2.938082 4.698214 11.320454 20 6 0 0.107468 6.424420 8.696817 21 6 0 -0.143006 6.371954 10.074295 22 6 0 0.779590 5.803742 10.938389 23 6 0 1.975763 5.285705 10.427642 24 6 0 2.242408 5.340213 9.055306 25 6 0 1.310176 5.907514 8.199267 26 6 0 0.061123 9.664455 2.744142 27 6 0 1.175334 9.353112 1.965865 28 6 0 1.265903 9.842400 0.671854 29 6 0 0.286730 10.640930 0.103433 30 6 0 -0.829758 10.957575 0.870875 31 6 0 -0.920161 10.467498 2.162854 32 1 0 4.075927 11.808982 5.890724 33 1 0 0.774340 12.537256 3.458021 34 1 0 0.973662 7.975163 5.303816 35 1 0 -2.195495 8.928291 4.118793 36 1 0 -2.751216 7.051474 8.938411 37 1 0 -1.057107 6.792485 10.479352 38 1 0 0.584375 5.766257 12.004021 39 1 0 3.171402 4.937470 8.667842 40 1 0 1.505821 5.947221 7.134005 41 1 0 1.965625 8.736283 2.373678 42 1 0 0.400105 11.002531 -0.911413 43 1 0 -1.629014 11.578396 0.483649 44 1 0 -0.935039 11.038175 4.903738 45 1 0 -0.171271 10.052956 6.171623 46 1 0 -0.415686 6.478950 3.655585 47 1 0 -2.191480 6.465246 3.611223 48 1 0 -1.283137 7.386041 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660498 4.226026 4.800454 0.000000 5 N 5.455304 3.837828 5.507732 2.827938 0.000000 6 N 5.987671 5.140839 6.077432 3.061624 1.348120 7 N 7.641818 5.253905 5.409535 4.441322 2.188839 8 N 2.555507 5.214031 7.458498 2.799411 4.384327 9 N 9.343823 12.639388 13.278590 9.056743 10.180368 10 C 7.260451 5.786907 5.977061 4.017459 2.082112 11 C 6.584023 3.949923 5.078418 3.767087 1.345142 12 C 4.072481 2.987838 5.803189 2.416292 1.449838 13 C 4.022180 2.863012 4.882997 1.405475 2.479373 14 C 2.842632 2.978219 5.882753 2.440625 3.840141 15 C 3.723277 3.831189 5.624487 2.928150 5.027474 16 C 1.734116 4.173756 7.184885 2.957817 4.272178 17 C 1.716956 6.252913 9.556498 5.014808 5.939497 18 C 2.539532 6.282318 8.831968 4.117880 5.355616 19 C 8.188709 11.525861 12.374928 8.027707 9.185483 20 C 3.984514 7.575327 9.555456 4.800541 6.068503 21 C 4.696658 8.645509 10.901212 6.118681 7.058913 22 C 6.071680 9.877509 11.715527 7.007311 7.969685 23 C 6.755360 10.156792 11.317393 6.807673 8.011306 24 C 6.293537 9.271112 10.029978 5.656556 7.155858 25 C 4.977570 7.949329 9.075857 4.519056 6.132188 26 C 5.240836 2.369252 3.620467 2.355764 2.961733 27 C 6.417436 3.621003 2.346359 2.650587 3.586589 28 C 7.575753 4.072216 1.343909 4.036259 4.584276 29 C 7.801876 3.615422 2.349614 4.946992 5.053846 30 C 6.868978 2.344341 3.607707 4.795093 4.629252 31 C 5.549116 1.353472 4.062838 3.679113 3.618506 32 H 8.065822 6.861020 6.599490 4.739273 3.123412 33 H 6.731880 3.330244 4.887705 4.255360 2.134242 34 H 4.165479 4.768258 5.749174 0.974504 3.209104 35 H 2.834441 2.249374 6.202207 3.358453 4.122661 36 H 2.452819 7.156059 10.634410 6.078519 6.864860 37 H 4.417721 8.637063 11.407181 6.614220 7.305322 38 H 6.771089 10.732157 12.757589 8.027804 8.818477 39 H 7.120636 9.729076 9.893817 5.846366 7.485934 40 H 4.918541 7.346107 8.078381 3.670547 5.633435 41 H 6.582490 4.511687 2.585894 2.263282 3.717640 42 H 8.834333 4.505982 2.589182 5.989971 6.016205 43 H 7.291885 2.556638 4.508652 5.761189 5.359205 44 H 4.094737 2.295671 6.138700 3.359560 2.079119 45 H 3.531325 3.836652 6.740432 2.705849 2.048157 46 H 4.207397 4.672458 5.544577 2.582476 5.136190 47 H 3.481070 4.401205 6.593671 3.918617 5.940823 48 H 4.619245 3.528200 4.881567 3.307358 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480457 6.441950 0.000000 9 N 9.224521 11.339843 7.628577 0.000000 10 C 1.319566 1.359512 5.768337 10.033094 0.000000 11 C 2.201648 1.320678 5.661082 11.375024 2.088874 12 C 2.435536 3.602604 3.348202 10.005477 3.474997 13 C 3.281327 4.363594 2.969773 10.016372 4.256146 14 C 4.615368 5.856765 2.477443 10.048893 5.712126 15 C 5.708737 6.853079 3.164456 10.350811 6.722556 16 C 4.747938 6.427264 1.301709 8.885664 6.007066 17 C 6.097798 8.074010 2.308075 7.753214 7.414895 18 C 5.302770 7.402023 1.381215 6.860041 6.610624 19 C 8.298154 10.464963 6.488035 1.157928 9.188543 20 C 5.691599 7.916910 2.466481 5.385886 6.925907 21 C 6.609068 8.853593 3.731781 4.830893 7.807826 22 C 7.330635 9.584876 4.877067 3.508256 8.428309 23 C 7.241292 9.463685 5.082467 2.596092 8.246563 24 C 6.413779 8.592426 4.250737 3.508549 7.414101 25 C 5.583004 7.776516 2.869319 4.832098 6.709128 26 C 3.968020 4.256251 4.434174 11.372015 4.565708 27 C 4.310789 4.309654 5.216602 11.584942 4.639550 28 C 5.374701 4.839103 6.565067 12.913634 5.453169 29 C 6.067126 5.297856 7.223616 13.977397 6.132109 30 C 5.829040 5.250588 6.683869 13.809292 6.075722 31 C 4.846779 4.747579 5.348163 12.568913 5.340427 32 H 2.099629 2.152039 6.401088 9.770114 1.080738 33 H 3.229956 2.150800 6.133843 12.303149 3.150019 34 H 3.214917 4.976147 1.978423 8.181292 4.337798 35 H 5.108556 6.101357 3.321217 10.943632 6.142853 36 H 6.974150 8.972928 3.350902 7.706310 8.280265 37 H 6.979401 9.173263 4.068968 5.637105 8.202789 38 H 8.164865 10.402389 5.836394 3.487608 9.234838 39 H 6.665340 8.738779 4.893290 3.488196 7.544866 40 H 5.159879 7.246300 2.520734 5.647889 6.256478 41 H 4.110392 4.391747 4.985095 10.808751 4.448989 42 H 7.003629 6.004558 8.298708 14.987680 6.939937 43 H 6.625821 5.928431 7.431464 14.701730 6.849046 44 H 3.264253 3.971082 4.035025 10.905887 4.128827 45 H 2.521541 4.196622 2.733652 9.136796 3.756206 46 H 5.583365 6.871564 2.968408 9.613066 6.584719 47 H 6.623826 7.853601 3.464575 10.531430 7.699817 48 H 6.029617 6.830789 4.169453 11.308851 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754988 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551045 1.534591 0.000000 16 C 5.435072 2.956861 2.518794 1.506664 2.483359 17 C 7.216301 4.762574 4.810624 3.914174 4.677913 18 C 6.680958 4.355707 4.268604 3.669743 4.344294 19 C 10.414815 8.933268 8.936880 8.922529 9.254910 20 C 7.408285 5.334106 5.287143 4.936555 5.475472 21 C 8.397409 6.367048 6.524181 6.143349 6.765251 22 C 9.284335 7.446927 7.594042 7.342823 7.879597 23 C 9.285494 7.636689 7.628365 7.536952 7.918401 24 C 8.402834 6.804488 6.607798 6.599984 6.859458 25 C 7.418370 5.607355 5.350815 5.237074 5.548809 26 C 3.205121 2.506572 1.523981 2.531170 3.006483 27 C 3.592951 3.568790 2.536969 3.623753 3.675403 28 C 4.221251 4.698806 3.806976 4.768881 4.683787 29 C 4.521304 5.054433 4.348114 5.121325 5.137410 30 C 4.214088 4.367921 3.843129 4.414490 4.679860 31 C 3.558428 3.090517 2.553828 3.112258 3.643513 32 H 3.132476 4.460901 5.181549 6.618763 7.568356 33 H 1.081515 2.856848 3.537782 4.810477 5.840040 34 H 4.349052 2.645333 1.931024 2.509583 3.071823 35 H 4.876851 2.762384 2.165312 1.092980 2.159899 36 H 8.138795 5.719136 5.868580 4.950108 5.679089 37 H 8.632769 6.514270 6.807184 6.304176 7.042526 38 H 10.123227 8.306617 8.554137 8.274256 8.860675 39 H 8.657787 7.268991 6.956978 7.080244 7.202140 40 H 6.865046 5.126913 4.638911 4.612761 4.771662 41 H 3.906434 3.820739 2.739676 3.875070 3.819041 42 H 5.344946 6.099454 5.431050 6.173113 6.106489 43 H 4.867169 5.044432 4.688196 5.085136 5.397054 44 H 2.736019 1.091207 2.188964 2.810535 4.234358 45 H 3.312020 1.091441 2.178587 2.765481 4.189007 46 H 6.001447 4.198233 2.769887 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788084 4.239786 2.812114 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024266 2.501930 3.721212 1.401048 22 C 5.973089 4.402282 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263964 1.438164 2.789795 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155711 3.758882 2.487239 3.722135 1.400448 26 C 3.861020 6.236325 5.758795 10.319572 6.777486 27 C 4.886737 7.252578 6.585418 10.596399 7.417768 28 C 6.136787 8.537791 7.935466 11.943681 8.799124 29 C 6.574813 8.974338 8.560617 12.967926 9.573784 30 C 5.854496 8.179356 7.946962 12.750291 9.092484 31 C 4.506595 6.813992 6.585668 11.490531 7.752107 32 H 6.802844 8.040664 7.145079 9.018851 7.253712 33 H 5.688110 7.593665 7.199295 11.311508 8.078147 34 H 2.489310 4.244972 3.229125 7.127221 3.829824 35 H 2.120824 4.259110 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734891 2.724664 4.588568 2.160819 38 H 6.861872 5.068418 4.649415 2.673559 3.405615 39 H 6.185300 5.879617 4.636446 2.673580 3.405811 40 H 3.776289 4.027407 2.685775 4.597580 2.150696 41 H 4.924930 7.180520 6.337266 9.863897 6.984235 42 H 7.639950 10.041081 9.638728 13.993009 10.647198 43 H 6.488302 8.720044 8.631038 13.624669 9.850633 44 H 3.342960 5.069712 4.941455 9.816844 6.063086 45 H 2.571673 3.923361 3.505836 8.053061 4.429512 46 H 2.756882 4.791178 4.174094 8.553887 5.068598 47 H 2.695080 4.494729 4.395846 9.426932 5.581227 48 H 3.437677 5.711743 5.399165 10.229304 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038245 9.086638 9.048507 7.955367 6.740410 27 C 8.739105 9.657165 9.422640 8.215970 7.123596 28 C 10.121014 11.043052 10.790865 9.565851 8.493953 29 C 10.854811 11.875924 11.752471 10.585759 9.433727 30 C 10.305460 11.423959 11.461800 10.391240 9.153566 31 C 8.942502 10.082152 10.175661 9.154058 7.887086 32 H 8.053753 8.509269 8.218726 7.431106 6.914194 33 H 9.089970 10.064599 10.129364 9.234838 8.168232 34 H 5.155065 6.041618 5.872903 4.756717 3.573801 35 H 6.798204 8.069748 8.394605 7.545757 6.169691 36 H 2.924849 4.245390 5.261186 5.279996 4.283676 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326817 9.130211 8.762016 7.500269 6.509150 42 H 11.934111 12.945626 12.796053 11.609970 10.478164 43 H 11.013436 12.183990 12.307534 11.286104 10.016412 44 H 7.009679 8.170451 8.489829 7.732946 6.498091 45 H 5.364832 6.456161 6.741672 6.029214 4.846722 46 H 6.425390 7.411061 7.280358 6.125289 4.893892 47 H 6.780579 7.934243 8.075940 7.110773 5.798517 48 H 7.825676 8.926521 8.915932 7.805363 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533410 5.463446 6.245020 7.015347 7.070327 33 H 3.044878 3.539222 3.907250 3.884208 3.429555 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742978 4.022196 4.969734 5.021722 4.065981 36 H 7.287379 8.326567 9.605336 10.008504 9.167048 37 H 8.326592 9.166246 10.530212 11.147920 10.474851 38 H 10.060572 10.676110 12.062231 12.863709 12.365132 39 H 8.191974 8.270349 9.572099 10.686435 10.632198 40 H 5.930926 6.198305 7.549130 8.540845 8.353764 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990514 4.917607 4.969250 4.035042 45 H 3.457249 4.471188 5.688344 6.113789 5.417552 46 H 3.347465 3.694226 4.800332 5.516634 5.290005 47 H 4.007617 4.731005 5.656727 5.990197 5.435514 48 H 2.667856 3.178191 3.938745 4.281073 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966556 4.925381 0.000000 35 H 2.796664 7.125226 4.720293 3.515151 0.000000 36 H 7.805777 8.861837 8.518100 5.285659 5.201921 37 H 9.093328 8.518731 9.255035 5.684094 6.805461 38 H 11.009716 9.277815 10.904890 7.065660 8.938845 39 H 9.467679 7.466473 9.520760 5.037292 8.088515 40 H 7.143572 6.520079 7.581324 2.783044 5.628323 41 H 3.371842 5.124887 4.128239 3.185750 4.516328 42 H 3.388286 7.773744 4.646223 6.937074 6.028481 43 H 2.134549 7.863586 3.942387 6.556769 4.534119 44 H 2.799703 5.165081 2.694312 3.631149 2.580019 45 H 4.099135 4.604478 3.798626 2.526101 3.094587 46 H 4.288502 7.319814 6.177237 2.624044 3.062932 47 H 4.442076 8.545877 6.759354 3.893949 2.514803 48 H 3.111721 7.776591 5.647135 3.725481 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304686 0.000000 38 H 4.709130 2.464188 0.000000 39 H 6.294412 4.960135 4.302288 0.000000 40 H 4.753695 4.298188 4.959725 2.479196 0.000000 41 H 8.257293 8.866635 10.172138 7.449924 5.536334 42 H 11.070714 12.231005 13.937753 11.671640 9.565956 43 H 9.655846 11.097122 13.091945 11.581317 9.260916 44 H 5.955743 7.009156 8.973057 8.261352 6.070396 45 H 4.829092 5.474660 7.277613 6.600967 4.538268 46 H 5.804371 6.861014 8.438272 6.353430 4.009280 47 H 5.388496 6.968865 8.867525 7.527549 5.133067 48 H 6.710697 8.105456 9.918225 8.070877 5.680710 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484837 5.966562 4.506731 0.000000 45 H 4.552400 7.169210 6.066716 1.778070 0.000000 46 H 3.522709 6.479643 6.126801 4.755433 4.377637 47 H 4.895983 6.910681 6.020165 4.915376 4.848563 48 H 3.518273 5.183623 4.622050 4.442282 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922492263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000014 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000006 0.000009 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2266 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2201 1115. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000262 -0.000003151 -0.000001291 2 9 -0.000001009 -0.000001339 -0.000000325 3 9 0.000001070 0.000002949 0.000000927 4 8 0.000000332 0.000000768 0.000000328 5 7 -0.000001987 0.000000522 0.000000788 6 7 -0.000002031 0.000001531 0.000001236 7 7 -0.000002977 0.000002104 0.000001761 8 7 0.000000725 -0.000000828 -0.000000893 9 7 0.000001246 0.000001242 0.000000032 10 6 -0.000002594 0.000002228 0.000001656 11 6 -0.000002547 0.000001357 0.000001198 12 6 -0.000001357 -0.000000297 0.000000292 13 6 -0.000000139 -0.000000020 -0.000000038 14 6 0.000000586 -0.000001192 -0.000000530 15 6 0.000001752 -0.000000872 -0.000000883 16 6 0.000000157 -0.000001419 -0.000000858 17 6 0.000000059 -0.000002457 -0.000001042 18 6 0.000000328 -0.000001604 -0.000000469 19 6 0.000001387 0.000000651 0.000000317 20 6 0.000000663 -0.000000919 -0.000000421 21 6 0.000000151 -0.000001431 -0.000000718 22 6 0.000000162 -0.000000721 -0.000000452 23 6 0.000000921 0.000000210 -0.000000274 24 6 0.000001359 0.000000681 -0.000000314 25 6 0.000001225 0.000000196 -0.000000276 26 6 0.000000072 0.000000436 0.000000076 27 6 0.000000384 0.000001481 0.000000589 28 6 0.000000617 0.000001750 0.000000629 29 6 0.000000056 0.000001253 0.000000398 30 6 -0.000000534 0.000000066 0.000000257 31 6 -0.000000392 -0.000000349 0.000000085 32 1 -0.000002820 0.000002951 0.000002015 33 1 -0.000002570 0.000000809 0.000001029 34 1 0.000000607 0.000000634 0.000000064 35 1 0.000000198 -0.000001705 -0.000000709 36 1 0.000000090 -0.000003292 -0.000001364 37 1 -0.000000222 -0.000002241 -0.000000870 38 1 0.000000089 -0.000001272 -0.000000485 39 1 0.000001843 0.000001513 0.000000142 40 1 0.000001506 0.000000543 -0.000000239 41 1 0.000000870 0.000002063 0.000000597 42 1 0.000000144 0.000001516 0.000000558 43 1 -0.000000829 -0.000000465 0.000000026 44 1 -0.000001854 -0.000000890 0.000000117 45 1 -0.000001498 -0.000000542 0.000000195 46 1 0.000002243 -0.000000183 -0.000000750 47 1 0.000002310 -0.000001627 -0.000001312 48 1 0.000001946 -0.000000637 -0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000475 RMS 0.000000110 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -1.82D-12 DEPred=-5.20D-11 R= 3.50D-02 Trust test= 3.50D-02 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.03957269D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799757D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91078 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00717 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 0.00000 0.00000 1.23711 D6 -0.88268 0.00000 0.00000 0.00000 0.00000 -0.88268 D7 -2.98088 -0.00000 0.00000 0.00000 0.00000 -2.98087 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 0.00000 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-3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.722308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947540 6.664978 2 9 0 -2.011441 10.803151 2.889701 3 9 0 2.350540 9.529340 -0.057305 4 8 0 1.107019 8.410688 4.442319 5 7 0 1.134130 11.170775 5.057476 6 7 0 2.182748 10.901525 5.860802 7 7 0 2.701591 12.555783 4.412624 8 7 0 -0.483080 7.355951 6.490680 9 7 0 3.712709 4.224887 12.039278 10 6 0 3.095451 11.756194 5.439174 11 6 0 1.462062 12.153109 4.199055 12 6 0 -0.086764 10.392974 5.137942 13 6 0 -0.044991 9.172824 4.182740 14 6 0 -1.330255 8.307987 4.366147 15 6 0 -1.303604 7.079404 3.446993 16 6 0 -1.463270 7.860871 5.798778 17 6 0 -2.194696 7.255986 8.035862 18 6 0 -0.876004 7.013156 7.769686 19 6 0 2.938088 4.698196 11.320434 20 6 0 0.107471 6.424425 8.696816 21 6 0 -0.142983 6.371986 10.074298 22 6 0 0.779615 5.803768 10.938387 23 6 0 1.975768 5.285696 10.427629 24 6 0 2.242393 5.340176 9.055287 25 6 0 1.310160 5.907484 8.199254 26 6 0 0.061125 9.664450 2.744142 27 6 0 1.175347 9.353117 1.965878 28 6 0 1.265925 9.842405 0.671867 29 6 0 0.286750 10.640925 0.103435 30 6 0 -0.829750 10.957559 0.870865 31 6 0 -0.920161 10.467482 2.162844 32 1 0 4.075904 11.808998 5.890748 33 1 0 0.774333 12.537257 3.458019 34 1 0 0.973656 7.975167 5.303825 35 1 0 -2.195500 8.928288 4.118792 36 1 0 -2.751207 7.051498 8.938425 37 1 0 -1.057068 6.792545 10.479362 38 1 0 0.584416 5.766304 12.004022 39 1 0 3.171371 4.937406 8.667815 40 1 0 1.505788 5.947170 7.133988 41 1 0 1.965641 8.736297 2.373701 42 1 0 0.400132 11.002527 -0.911410 43 1 0 -1.629009 11.578372 0.483631 44 1 0 -0.935052 11.038175 4.903725 45 1 0 -0.171292 10.052963 6.171621 46 1 0 -0.415689 6.478948 3.655587 47 1 0 -2.191483 6.465241 3.611226 48 1 0 -1.283142 7.386036 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713520 5.416116 0.000000 4 O 4.660493 4.226026 4.800452 0.000000 5 N 5.455291 3.837840 5.507717 2.827938 0.000000 6 N 5.987652 5.140851 6.077420 3.061626 1.348120 7 N 7.641804 5.253921 5.409516 4.441323 2.188839 8 N 2.555507 5.214032 7.458494 2.799405 4.384327 9 N 9.343823 12.639392 13.278556 9.056729 10.180373 10 C 7.260433 5.786921 5.977043 4.017461 2.082112 11 C 6.584013 3.949939 5.078401 3.767088 1.345142 12 C 4.072470 2.987845 5.803181 2.416292 1.449838 13 C 4.022176 2.863013 4.882996 1.405475 2.479374 14 C 2.842634 2.978213 5.882762 2.440626 3.840141 15 C 3.723285 3.831175 5.624505 2.928156 5.027477 16 C 1.734116 4.173756 7.184890 2.957815 4.272175 17 C 1.716956 6.252914 9.556498 5.014800 5.939481 18 C 2.539531 6.282320 8.831963 4.117870 5.355607 19 C 8.188708 11.525865 12.374898 8.027694 9.185487 20 C 3.984514 7.575330 9.555443 4.800529 6.068498 21 C 4.696660 8.645508 10.901189 6.118660 7.058888 22 C 6.071682 9.877509 11.715499 7.007291 7.969665 23 C 6.755360 10.156796 11.317367 6.807660 8.011307 24 C 6.293534 9.271119 10.029961 5.656553 7.155880 25 C 4.977566 7.949336 9.075847 4.519055 6.132209 26 C 5.240837 2.369252 3.620467 2.355763 2.961734 27 C 6.417439 3.621003 2.346359 2.650585 3.586581 28 C 7.575759 4.072216 1.343909 4.036257 4.584267 29 C 7.801883 3.615422 2.349614 4.946990 5.053842 30 C 6.868983 2.344340 3.607707 4.795092 4.629255 31 C 5.549119 1.353472 4.062838 3.679112 3.618512 32 H 8.065803 6.861033 6.599474 4.739276 3.123412 33 H 6.731874 3.330262 4.887687 4.255361 2.134242 34 H 4.165473 4.768259 5.749172 0.974504 3.209105 35 H 2.834442 2.249368 6.202219 3.358453 4.122658 36 H 2.452821 7.156062 10.634410 6.078509 6.864841 37 H 4.417727 8.637057 11.407155 6.614193 7.305278 38 H 6.771093 10.732155 12.757556 8.027779 8.818446 39 H 7.120632 9.729086 9.893803 5.846371 7.485973 40 H 4.918533 7.346116 8.078381 3.670561 5.633478 41 H 6.582492 4.511687 2.585895 2.263279 3.717626 42 H 8.834342 4.505982 2.589182 5.989969 6.016200 43 H 7.291890 2.556637 4.508652 5.761188 5.359210 44 H 4.094731 2.295680 6.138690 3.359559 2.079119 45 H 3.531307 3.836656 6.740425 2.705851 2.048157 46 H 4.207405 4.672444 5.544589 2.582480 5.136192 47 H 3.481082 4.401191 6.593693 3.918621 5.940824 48 H 4.619252 3.528181 4.881593 3.307366 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480455 6.441948 0.000000 9 N 9.224525 11.339843 7.628575 0.000000 10 C 1.319566 1.359512 5.768335 10.033094 0.000000 11 C 2.201648 1.320678 5.661082 11.375027 2.088874 12 C 2.435536 3.602603 3.348205 10.005486 3.474996 13 C 3.281329 4.363596 2.969771 10.016366 4.256149 14 C 4.615368 5.856767 2.477442 10.048887 5.712127 15 C 5.708742 6.853084 3.164454 10.350799 6.722562 16 C 4.747934 6.427262 1.301709 8.885662 6.007062 17 C 6.097775 8.073991 2.308075 7.753215 7.414872 18 C 5.302756 7.402011 1.381215 6.860040 6.610610 19 C 8.298157 10.464962 6.488033 1.157928 9.188542 20 C 5.691589 7.916900 2.466480 5.385886 6.925895 21 C 6.609032 8.853558 3.731779 4.830895 7.807786 22 C 7.330606 9.584846 4.877065 3.508258 8.428275 23 C 7.241290 9.463681 5.082465 2.596092 8.246558 24 C 6.413805 8.592448 4.250736 3.508548 7.414126 25 C 5.583029 7.776537 2.869319 4.832098 6.709151 26 C 3.968023 4.256254 4.434171 11.372004 4.565712 27 C 4.310783 4.309647 5.216597 11.584919 4.639543 28 C 5.374694 4.839093 6.565063 12.913609 5.453161 29 C 6.067124 5.297853 7.223613 13.977378 6.132107 30 C 5.829044 5.250595 6.683867 13.809282 6.075728 31 C 4.846785 4.747589 5.348161 12.568908 5.340436 32 H 2.099629 2.152039 6.401084 9.770112 1.080738 33 H 3.229956 2.150799 6.133845 12.303153 3.150020 34 H 3.214918 4.976147 1.978417 8.181280 4.337799 35 H 5.108553 6.101357 3.321216 10.943629 6.142851 36 H 6.974123 8.972906 3.350902 7.706311 8.280238 37 H 6.979343 9.173208 4.068965 5.637108 8.202727 38 H 8.164822 10.402344 5.836391 3.487611 9.234788 39 H 6.665390 8.738822 4.893290 3.488194 7.544916 40 H 5.159933 7.246346 2.520735 5.647888 6.256531 41 H 4.110380 4.391731 4.985089 10.808722 4.448974 42 H 7.003626 6.004553 8.298706 14.987658 6.939933 43 H 6.625827 5.928441 7.431462 14.701724 6.849055 44 H 3.264253 3.971081 4.035031 10.905902 4.128827 45 H 2.521542 4.196622 2.733657 9.136813 3.756206 46 H 5.583371 6.871569 2.968406 9.613051 6.584725 47 H 6.623828 7.853605 3.464572 10.531416 7.699821 48 H 6.029625 6.830797 4.169451 11.308839 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827263 3.914046 2.551047 1.534591 0.000000 16 C 5.435071 2.956860 2.518793 1.506664 2.483359 17 C 7.216287 4.762564 4.810619 3.914175 4.677921 18 C 6.680950 4.355703 4.268599 3.669742 4.344296 19 C 10.414817 8.933276 8.936875 8.922524 9.254900 20 C 7.408279 5.334107 5.287138 4.936553 5.475469 21 C 8.397383 6.367034 6.524167 6.143346 6.765253 22 C 9.284313 7.446918 7.594029 7.342819 7.879595 23 C 9.285494 7.636695 7.628360 7.536948 7.918393 24 C 8.402854 6.804508 6.607800 6.599980 6.859443 25 C 7.418389 5.607374 5.350819 5.237071 5.548796 26 C 3.205124 2.506571 1.523981 2.531172 3.006484 27 C 3.592943 3.568784 2.536968 3.623759 3.675415 28 C 4.221241 4.698800 3.806976 4.768888 4.683799 29 C 4.521301 5.054429 4.348115 5.121330 5.137416 30 C 4.214094 4.367921 3.843129 4.414491 4.679857 31 C 3.558438 3.090520 2.553829 3.112257 3.643507 32 H 3.132476 4.460901 5.181552 6.618764 7.568362 33 H 1.081515 2.856848 3.537784 4.810480 5.840043 34 H 4.349053 2.645336 1.931025 2.509585 3.071828 35 H 4.876851 2.762379 2.165312 1.092980 2.159899 36 H 8.138778 5.719125 5.868575 4.950110 5.679098 37 H 8.632724 6.514242 6.807164 6.304173 7.042534 38 H 10.123194 8.306600 8.554121 8.274252 8.860677 39 H 8.657825 7.269021 6.956986 7.080240 7.202120 40 H 6.865087 5.126948 4.638925 4.612758 4.771642 41 H 3.906419 3.820730 2.739675 3.875077 3.819059 42 H 5.344940 6.099449 5.431050 6.173119 6.106495 43 H 4.867178 5.044433 4.688196 5.085136 5.397047 44 H 2.736018 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178587 2.765478 4.189007 46 H 6.001451 4.198234 2.769887 2.164881 1.091995 47 H 6.785704 4.710392 3.502151 2.169638 1.092015 48 H 5.788090 4.239787 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024270 2.501930 3.721213 1.401048 22 C 5.973088 4.402285 3.774170 2.455047 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939364 3.765107 2.454999 2.421154 25 C 4.155709 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758790 10.319562 6.777480 27 C 4.886739 7.252576 6.585412 10.596379 7.417757 28 C 6.136790 8.537791 7.935461 11.943659 8.799114 29 C 6.574816 8.974340 8.560614 12.967909 9.573777 30 C 5.854498 8.179358 7.946961 12.750283 9.092480 31 C 4.506596 6.813992 6.585666 11.490526 7.752105 32 H 6.802839 8.040638 7.145062 9.018848 7.253696 33 H 5.688111 7.593656 7.199291 11.311511 8.078144 34 H 2.489307 4.244962 3.229115 7.127209 3.829813 35 H 2.120823 4.259111 4.328721 9.803623 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936602 37 H 4.818111 2.734899 2.724665 4.588569 2.160818 38 H 6.861872 5.068423 4.649416 2.673560 3.405615 39 H 6.185299 5.879614 4.636445 2.673580 3.405811 40 H 3.776287 4.027401 2.685772 4.597581 2.150696 41 H 4.924932 7.180515 6.337257 9.863871 6.984220 42 H 7.639954 10.041084 9.638726 13.992991 10.647191 43 H 6.488303 8.720047 8.631038 13.624665 9.850632 44 H 3.342962 5.069708 4.941457 9.816857 6.063092 45 H 2.571670 3.923346 3.505833 8.053077 4.429516 46 H 2.756883 4.791186 4.174097 8.553875 5.068595 47 H 2.695080 4.494740 4.395848 9.426920 5.581225 48 H 3.437677 5.711750 5.399167 10.229294 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038231 9.086624 9.048498 7.955364 6.740410 27 C 8.739085 9.657142 9.422623 8.215960 7.123590 28 C 10.120995 11.043030 10.790846 9.565839 8.493945 29 C 10.854797 11.875908 11.752457 10.585751 9.433722 30 C 10.305450 11.423949 11.461793 10.391237 9.153565 31 C 8.942494 10.082144 10.175656 9.154058 7.887088 32 H 8.053707 8.509229 8.218718 7.431132 6.914218 33 H 9.089950 10.064582 10.129365 9.234857 8.168250 34 H 5.155045 6.041598 5.872891 4.756714 3.573801 35 H 6.798202 8.069746 8.394603 7.545754 6.169689 36 H 2.924855 4.245395 5.261186 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326792 9.130183 8.761992 7.500255 6.509140 42 H 11.934097 12.945609 12.796038 11.609960 10.478158 43 H 11.013430 12.183983 12.307530 11.286103 10.016413 44 H 7.009673 8.170449 8.489841 7.732969 6.498113 45 H 5.364819 6.456155 6.741684 6.029242 4.846750 46 H 6.425392 7.411059 7.280348 6.125272 4.893878 47 H 6.780586 7.934245 8.075930 7.110754 5.798499 48 H 7.825677 8.926519 8.915923 7.805350 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391323 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533414 5.463441 6.245013 7.015346 7.070333 33 H 3.044882 3.539214 3.907240 3.884204 3.429561 34 H 3.199745 3.616810 5.002702 5.884060 5.638978 35 H 2.742982 4.022204 4.969745 5.021731 4.065986 36 H 7.287377 8.326565 9.605336 10.008507 9.167051 37 H 8.326573 9.166222 10.530190 11.147903 10.474838 38 H 10.060554 10.676084 12.062205 12.863689 12.365119 39 H 8.191976 8.270343 9.572091 10.686429 10.632198 40 H 5.930933 6.198308 7.549132 8.540846 8.353768 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990507 4.917599 4.969244 4.035040 45 H 3.457249 4.471184 5.688340 6.113786 5.417552 46 H 3.347462 3.694233 4.800338 5.516634 5.289998 47 H 4.007619 4.731019 5.656742 5.990206 5.435514 48 H 2.667859 3.178210 3.938764 4.281081 3.911009 31 32 33 34 35 31 C 0.000000 32 H 6.376331 0.000000 33 H 2.971995 4.165201 0.000000 34 H 4.434404 4.966556 4.925383 0.000000 35 H 2.796666 7.125224 4.720295 3.515151 0.000000 36 H 7.805778 8.861805 8.518089 5.285649 5.201923 37 H 9.093315 8.518661 9.254999 5.684067 6.805459 38 H 11.009705 9.277756 10.904863 7.065637 8.938843 39 H 9.467683 7.466530 9.520793 5.037298 8.088513 40 H 7.143579 6.520135 7.581360 2.783061 5.628321 41 H 3.371841 5.124873 4.128226 3.185747 4.516336 42 H 3.388286 7.773741 4.646216 6.937073 6.028491 43 H 2.134549 7.863595 3.942397 6.556769 4.534122 44 H 2.799704 5.165080 2.694311 3.631152 2.580014 45 H 4.099136 4.604478 3.798626 2.526106 3.094578 46 H 4.288493 7.319821 6.177239 2.624050 3.062932 47 H 4.442072 8.545882 6.759357 3.893953 2.514804 48 H 3.111712 7.776601 5.647139 3.725489 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304702 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753687 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866605 10.172105 7.449915 5.536337 42 H 11.070719 12.230988 13.937732 11.671632 9.565957 43 H 9.655851 11.097113 13.091936 11.581319 9.260919 44 H 5.955738 7.009136 8.973050 8.261384 6.070428 45 H 4.829075 5.474629 7.277599 6.601008 4.538313 46 H 5.804381 6.861022 8.438273 6.353407 4.009256 47 H 5.388509 6.968882 8.867533 7.527521 5.133036 48 H 6.710705 8.105461 9.918226 8.070859 5.680693 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484828 5.966555 4.506731 0.000000 45 H 4.552393 7.169206 6.066716 1.778069 0.000000 46 H 3.522724 6.479644 6.126791 4.755432 4.377641 47 H 4.896002 6.910692 6.020161 4.915374 4.848560 48 H 3.518299 5.183632 4.622040 4.442278 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358968 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8927057036 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000023 0.000008 -0.000012 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2013. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2013. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000189 -0.000002824 -0.000001193 2 9 -0.000000899 -0.000001364 -0.000000242 3 9 0.000001046 0.000002834 0.000000861 4 8 0.000000535 0.000000795 0.000000084 5 7 -0.000001870 0.000001017 0.000000750 6 7 -0.000001966 0.000001085 0.000001090 7 7 -0.000003007 0.000002078 0.000001627 8 7 0.000000506 -0.000001025 -0.000000146 9 7 0.000001278 0.000001267 0.000000226 10 6 -0.000002761 0.000002415 0.000001771 11 6 -0.000002395 0.000001240 0.000001223 12 6 -0.000001736 -0.000000362 0.000000409 13 6 0.000000004 -0.000000046 0.000000025 14 6 0.000000483 -0.000001177 -0.000000721 15 6 0.000001984 -0.000000778 -0.000000814 16 6 0.000000746 -0.000001592 -0.000000558 17 6 0.000000264 -0.000002747 -0.000001289 18 6 0.000000558 -0.000001453 -0.000001059 19 6 0.000000999 0.000000836 -0.000000216 20 6 0.000000642 -0.000000931 -0.000000604 21 6 0.000000232 -0.000001473 -0.000000677 22 6 0.000000587 -0.000001013 -0.000000502 23 6 0.000000932 0.000000237 -0.000000187 24 6 0.000001449 0.000000701 0.000000187 25 6 0.000001120 0.000000215 -0.000000255 26 6 -0.000000159 0.000000434 0.000000390 27 6 0.000000780 0.000001450 0.000000184 28 6 0.000000351 0.000001977 0.000000719 29 6 0.000000099 0.000001121 0.000000530 30 6 -0.000000280 0.000000116 0.000000019 31 6 -0.000000713 -0.000000054 0.000000045 32 1 -0.000002822 0.000002930 0.000001969 33 1 -0.000002576 0.000000712 0.000001079 34 1 0.000000377 0.000000551 0.000000195 35 1 0.000000064 -0.000001675 -0.000000809 36 1 -0.000000007 -0.000003253 -0.000001372 37 1 -0.000000315 -0.000002284 -0.000000855 38 1 0.000000034 -0.000001289 -0.000000584 39 1 0.000001799 0.000001609 0.000000134 40 1 0.000001542 0.000000576 -0.000000149 41 1 0.000000860 0.000001989 0.000000574 42 1 0.000000080 0.000001479 0.000000633 43 1 -0.000000778 -0.000000484 0.000000035 44 1 -0.000001893 -0.000000868 0.000000076 45 1 -0.000001436 -0.000000553 0.000000227 46 1 0.000002276 -0.000000206 -0.000000707 47 1 0.000002248 -0.000001643 -0.000001300 48 1 0.000001928 -0.000000575 -0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003253 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000484 RMS 0.000000096 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= -3.77D-11 DEPred=-2.72D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.09375431D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.306481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963051 7.947531 6.664973 2 9 0 -2.011435 10.803166 2.889715 3 9 0 2.350518 9.529329 -0.057321 4 8 0 1.107022 8.410685 4.442314 5 7 0 1.134140 11.170772 5.057472 6 7 0 2.182763 10.901520 5.860791 7 7 0 2.701599 12.555779 4.412613 8 7 0 -0.483077 7.355951 6.490682 9 7 0 3.712702 4.224903 12.039298 10 6 0 3.095463 11.756189 5.439160 11 6 0 1.462069 12.153106 4.199049 12 6 0 -0.086755 10.392973 5.137945 13 6 0 -0.044987 9.172825 4.182740 14 6 0 -1.330252 8.307989 4.366148 15 6 0 -1.303603 7.079408 3.446992 16 6 0 -1.463266 7.860870 5.798778 17 6 0 -2.194699 7.255972 8.035856 18 6 0 -0.876005 7.013148 7.769685 19 6 0 2.938083 4.698207 11.320448 20 6 0 0.107469 6.424420 8.696817 21 6 0 -0.142998 6.371964 10.074297 22 6 0 0.779598 5.803750 10.938389 23 6 0 1.975764 5.285701 10.427639 24 6 0 2.242403 5.340199 9.055300 25 6 0 1.310170 5.907502 8.199263 26 6 0 0.061124 9.664453 2.744143 27 6 0 1.175339 9.353114 1.965870 28 6 0 1.265912 9.842403 0.671860 29 6 0 0.286738 10.640930 0.103435 30 6 0 -0.829754 10.957571 0.870873 31 6 0 -0.920160 10.467493 2.162852 32 1 0 4.075918 11.808992 5.890729 33 1 0 0.774336 12.537253 3.458016 34 1 0 0.973660 7.975165 5.303821 35 1 0 -2.195496 8.928292 4.118795 36 1 0 -2.751212 7.051480 8.938416 37 1 0 -1.057094 6.792505 10.479356 38 1 0 0.584389 5.766273 12.004022 39 1 0 3.171391 4.937446 8.667834 40 1 0 1.505810 5.947201 7.133999 41 1 0 1.965631 8.736287 2.373686 42 1 0 0.400116 11.002531 -0.911411 43 1 0 -1.629011 11.578388 0.483643 44 1 0 -0.935043 11.038175 4.903733 45 1 0 -0.171277 10.052960 6.171623 46 1 0 -0.415687 6.478952 3.655582 47 1 0 -2.191481 6.465244 3.611227 48 1 0 -1.283145 7.386042 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828333 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660496 4.226027 4.800454 0.000000 5 N 5.455301 3.837831 5.507724 2.827939 0.000000 6 N 5.987667 5.140842 6.077425 3.061626 1.348120 7 N 7.641815 5.253909 5.409525 4.441324 2.188839 8 N 2.555507 5.214032 7.458497 2.799409 4.384329 9 N 9.343823 12.639390 13.278580 9.056739 10.180373 10 C 7.260447 5.786910 5.977052 4.017462 2.082112 11 C 6.584021 3.949927 5.078408 3.767088 1.345142 12 C 4.072478 2.987840 5.803186 2.416293 1.449838 13 C 4.022179 2.863013 4.882997 1.405475 2.479373 14 C 2.842633 2.978217 5.882756 2.440625 3.840141 15 C 3.723279 3.831182 5.624494 2.928153 5.027475 16 C 1.734116 4.173756 7.184887 2.957816 4.272178 17 C 1.716956 6.252914 9.556498 5.014805 5.939494 18 C 2.539532 6.282320 8.831967 4.117876 5.355615 19 C 8.188708 11.525863 12.374918 8.027703 9.185487 20 C 3.984514 7.575329 9.555452 4.800537 6.068504 21 C 4.696658 8.645509 10.901204 6.118674 7.058907 22 C 6.071681 9.877509 11.715518 7.007304 7.969681 23 C 6.755360 10.156794 11.317385 6.807669 8.011310 24 C 6.293536 9.271116 10.029974 5.656555 7.155869 25 C 4.977569 7.949333 9.075855 4.519056 6.132198 26 C 5.240837 2.369253 3.620467 2.355764 2.961731 27 C 6.417438 3.621004 2.346359 2.650587 3.586584 28 C 7.575756 4.072216 1.343909 4.036259 4.584270 29 C 7.801879 3.615422 2.349614 4.946992 5.053841 30 C 6.868981 2.344340 3.607707 4.795093 4.629250 31 C 5.549118 1.353472 4.062838 3.679113 3.618505 32 H 8.065818 6.861023 6.599482 4.739277 3.123412 33 H 6.731878 3.330247 4.887694 4.255360 2.134242 34 H 4.165476 4.768258 5.749174 0.974504 3.209104 35 H 2.834441 2.249371 6.202212 3.358453 4.122658 36 H 2.452820 7.156060 10.634410 6.078515 6.864856 37 H 4.417723 8.637061 11.407172 6.614210 7.305309 38 H 6.771090 10.732156 12.757578 8.027795 8.818468 39 H 7.120635 9.729081 9.893814 5.846369 7.485951 40 H 4.918539 7.346112 8.078383 3.670553 5.633454 41 H 6.582491 4.511688 2.585894 2.263282 3.717634 42 H 8.834337 4.505982 2.589182 5.989971 6.016200 43 H 7.291888 2.556638 4.508652 5.761189 5.359204 44 H 4.094736 2.295673 6.138695 3.359560 2.079119 45 H 3.531321 3.836654 6.740429 2.705851 2.048157 46 H 4.207402 4.672450 5.544578 2.582476 5.136189 47 H 3.481072 4.401200 6.593680 3.918618 5.940823 48 H 4.619245 3.528190 4.881579 3.307364 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480460 6.441952 0.000000 9 N 9.224526 11.339849 7.628576 0.000000 10 C 1.319566 1.359512 5.768340 10.033100 0.000000 11 C 2.201648 1.320678 5.661084 11.375028 2.088874 12 C 2.435536 3.602604 3.348204 10.005481 3.474997 13 C 3.281328 4.363594 2.969773 10.016371 4.256148 14 C 4.615369 5.856765 2.477443 10.048891 5.712127 15 C 5.708740 6.853080 3.164457 10.350809 6.722559 16 C 4.747938 6.427264 1.301709 8.885663 6.007067 17 C 6.097794 8.074006 2.308075 7.753214 7.414890 18 C 5.302770 7.402022 1.381215 6.860040 6.610623 19 C 8.298159 10.464968 6.488034 1.157928 9.188549 20 C 5.691600 7.916911 2.466481 5.385886 6.925908 21 C 6.609060 8.853585 3.731780 4.830894 7.807817 22 C 7.330629 9.584870 4.877066 3.508256 8.428302 23 C 7.241296 9.463689 5.082466 2.596092 8.246567 24 C 6.413793 8.592439 4.250737 3.508548 7.414116 25 C 5.583018 7.776528 2.869319 4.832098 6.709142 26 C 3.968020 4.256250 4.434173 11.372012 4.565708 27 C 4.310785 4.309649 5.216601 11.584935 4.639546 28 C 5.374696 4.839095 6.565066 12.913627 5.453163 29 C 6.067122 5.297850 7.223616 13.977391 6.132104 30 C 5.829038 5.250585 6.683869 13.809289 6.075720 31 C 4.846779 4.747579 5.348163 12.568912 5.340428 32 H 2.099629 2.152039 6.401090 9.770120 1.080738 33 H 3.229956 2.150799 6.133844 12.303153 3.150019 34 H 3.214918 4.976148 1.978420 8.181289 4.337800 35 H 5.108554 6.101355 3.321217 10.943631 6.142851 36 H 6.974144 8.972923 3.350902 7.706310 8.280259 37 H 6.979384 9.173247 4.068966 5.637106 8.202771 38 H 8.164854 10.402378 5.836392 3.487609 9.234825 39 H 6.665362 8.738799 4.893291 3.488196 7.544890 40 H 5.159903 7.246320 2.520735 5.647889 6.256502 41 H 4.110387 4.391741 4.985093 10.808742 4.448984 42 H 7.003624 6.004551 8.298708 14.987673 6.939931 43 H 6.625820 5.928430 7.431464 14.701729 6.849045 44 H 3.264253 3.971081 4.035028 10.905894 4.128827 45 H 2.521542 4.196622 2.733656 9.136803 3.756206 46 H 5.583367 6.871564 2.968411 9.613066 6.584721 47 H 6.623827 7.853602 3.464573 10.531424 7.699819 48 H 6.029622 6.830793 4.169454 11.308851 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827259 3.914046 2.551045 1.534591 0.000000 16 C 5.435072 2.956861 2.518794 1.506664 2.483360 17 C 7.216298 4.762572 4.810622 3.914174 4.677916 18 C 6.680958 4.355707 4.268603 3.669743 4.344295 19 C 10.414819 8.933272 8.936878 8.922528 9.254908 20 C 7.408286 5.334108 5.287142 4.936554 5.475472 21 C 8.397403 6.367044 6.524176 6.143348 6.765253 22 C 9.284330 7.446925 7.594037 7.342822 7.879598 23 C 9.285498 7.636692 7.628364 7.536951 7.918400 24 C 8.402845 6.804497 6.607800 6.599984 6.859455 25 C 7.418380 5.607363 5.350818 5.237074 5.548807 26 C 3.205119 2.506571 1.523982 2.531171 3.006483 27 C 3.592945 3.568787 2.536969 3.623756 3.675407 28 C 4.221243 4.698803 3.806976 4.768884 4.683792 29 C 4.521298 5.054430 4.348115 5.121327 5.137412 30 C 4.214086 4.367920 3.843129 4.414491 4.679858 31 C 3.558428 3.090517 2.553829 3.112258 3.643510 32 H 3.132476 4.460901 5.181551 6.618765 7.568360 33 H 1.081515 2.856847 3.537781 4.810475 5.840037 34 H 4.349052 2.645333 1.931024 2.509584 3.071827 35 H 4.876848 2.762381 2.165312 1.092980 2.159899 36 H 8.138791 5.719133 5.868579 4.950108 5.679092 37 H 8.632756 6.514261 6.807177 6.304174 7.042529 38 H 10.123219 8.306612 8.554131 8.274254 8.860677 39 H 8.657804 7.269003 6.956982 7.080244 7.202136 40 H 6.865064 5.126927 4.638917 4.612761 4.771658 41 H 3.906428 3.820736 2.739676 3.875073 3.819048 42 H 5.344938 6.099451 5.431050 6.173116 6.106491 43 H 4.867167 5.044431 4.688196 5.085137 5.397050 44 H 2.736018 1.091208 2.188964 2.810534 4.234355 45 H 3.312021 1.091441 2.178588 2.765481 4.189008 46 H 6.001445 4.198232 2.769885 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788085 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024267 2.501930 3.721212 1.401048 22 C 5.973088 4.402283 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236325 5.758793 10.319569 6.777485 27 C 4.886739 7.252578 6.585417 10.596393 7.417765 28 C 6.136789 8.537792 7.935465 11.943674 8.799121 29 C 6.574814 8.974339 8.560617 12.967921 9.573782 30 C 5.854498 8.179357 7.946963 12.750289 9.092483 31 C 4.506596 6.813992 6.585668 11.490530 7.752107 32 H 6.802844 8.040659 7.145078 9.018857 7.253712 33 H 5.688109 7.593663 7.199295 11.311511 8.078148 34 H 2.489308 4.244968 3.229121 7.127217 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734893 2.724664 4.588568 2.160818 38 H 6.861871 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776289 4.027405 2.685774 4.597580 2.150696 41 H 4.924931 7.180518 6.337263 9.863889 6.984231 42 H 7.639952 10.041083 9.638728 13.993004 10.647196 43 H 6.488303 8.720046 8.631039 13.624668 9.850634 44 H 3.342961 5.069712 4.941458 9.816850 6.063090 45 H 2.571674 3.923358 3.505838 8.053068 4.429516 46 H 2.756885 4.791184 4.174099 8.553888 5.068601 47 H 2.695079 4.494730 4.395844 9.426926 5.581224 48 H 3.437677 5.711744 5.399167 10.229305 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038241 9.086634 9.048504 7.955367 6.740411 27 C 8.739099 9.657157 9.422635 8.215968 7.123595 28 C 10.121008 11.043045 10.790859 9.565848 8.493951 29 C 10.854807 11.875919 11.752466 10.585758 9.433726 30 C 10.305457 11.423956 11.461798 10.391240 9.153567 31 C 8.942500 10.082149 10.175660 9.154059 7.887088 32 H 8.053743 8.509262 8.218730 7.431122 6.914209 33 H 9.089965 10.064595 10.129367 9.234847 8.168240 34 H 5.155058 6.041611 5.872899 4.756717 3.573802 35 H 6.798203 8.069746 8.394605 7.545756 6.169691 36 H 2.924850 4.245391 5.261185 5.279994 4.283674 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326809 9.130202 8.762009 7.500266 6.509148 42 H 11.934106 12.945620 12.796048 11.609968 10.478163 43 H 11.013434 12.183988 12.307533 11.286105 10.016413 44 H 7.009678 8.170451 8.489835 7.732956 6.498101 45 H 5.364829 6.456161 6.741677 6.029226 4.846735 46 H 6.425395 7.411065 7.280360 6.125289 4.893892 47 H 6.780579 7.934242 8.075935 7.110765 5.798510 48 H 7.825678 8.926522 8.915933 7.805363 6.523535 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533410 5.463443 6.245014 7.015342 7.070325 33 H 3.044875 3.539215 3.907241 3.884200 3.429550 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022199 4.969739 5.021726 4.065984 36 H 7.287379 8.326567 9.605336 10.008505 9.167049 37 H 8.326585 9.166237 10.530204 11.147914 10.474846 38 H 10.060565 10.676101 12.062222 12.863702 12.365128 39 H 8.191977 8.270349 9.572098 10.686435 10.632200 40 H 5.930930 6.198307 7.549132 8.540847 8.353767 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969246 4.035039 45 H 3.457249 4.471187 5.688343 6.113787 5.417552 46 H 3.347460 3.694225 4.800330 5.516630 5.289998 47 H 4.007618 4.731011 5.656734 5.990202 5.435516 48 H 2.667858 3.178201 3.938755 4.281077 3.911011 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966558 4.925380 0.000000 35 H 2.796665 7.125224 4.720290 3.515151 0.000000 36 H 7.805778 8.861830 8.518097 5.285655 5.201921 37 H 9.093323 8.518712 9.255024 5.684084 6.805459 38 H 11.009712 9.277801 10.904883 7.065651 8.938843 39 H 9.467682 7.466501 9.520774 5.037296 8.088515 40 H 7.143576 6.520106 7.581339 2.783052 5.628323 41 H 3.371842 5.124882 4.128232 3.185750 4.516331 42 H 3.388286 7.773738 4.646214 6.937074 6.028486 43 H 2.134549 7.863585 3.942385 6.556770 4.534120 44 H 2.799701 5.165080 2.694311 3.631149 2.580015 45 H 4.099136 4.604478 3.798626 2.526103 3.094583 46 H 4.288496 7.319817 6.177232 2.624048 3.062932 47 H 4.442076 8.545880 6.759352 3.893950 2.514805 48 H 3.111717 7.776598 5.647132 3.725488 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304691 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294409 4.960135 4.302288 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866625 10.172128 7.449923 5.536336 42 H 11.070716 12.230999 13.937745 11.671639 9.565958 43 H 9.655849 11.097118 13.091942 11.581319 9.260919 44 H 5.955743 7.009150 8.973056 8.261365 6.070409 45 H 4.829088 5.474650 7.277609 6.600984 4.538287 46 H 5.804378 6.861021 8.438277 6.353427 4.009277 47 H 5.388498 6.968868 8.867526 7.527539 5.133055 48 H 6.710698 8.105458 9.918228 8.070877 5.680709 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506730 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522711 6.479639 6.126794 4.755431 4.377640 47 H 4.895991 6.910687 6.020166 4.915374 4.848562 48 H 3.518286 5.183627 4.622045 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923706948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000013 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3088. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2431 2176. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3088. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000276 -0.000003009 -0.000001270 2 9 -0.000000973 -0.000001316 -0.000000275 3 9 0.000001094 0.000002924 0.000000890 4 8 0.000000407 0.000000862 0.000000298 5 7 -0.000002021 0.000000640 0.000000834 6 7 -0.000002107 0.000001527 0.000001235 7 7 -0.000002853 0.000002137 0.000001681 8 7 0.000000547 -0.000000832 -0.000000782 9 7 0.000001340 0.000001191 0.000000152 10 6 -0.000002575 0.000002221 0.000001641 11 6 -0.000002594 0.000001245 0.000001289 12 6 -0.000001356 -0.000000282 0.000000235 13 6 -0.000000193 0.000000044 -0.000000057 14 6 0.000000522 -0.000001098 -0.000000566 15 6 0.000001769 -0.000000871 -0.000000886 16 6 0.000000318 -0.000001519 -0.000000956 17 6 0.000000066 -0.000002555 -0.000001023 18 6 0.000000404 -0.000001536 -0.000000542 19 6 0.000000956 0.000000904 -0.000000103 20 6 0.000000639 -0.000000921 -0.000000557 21 6 0.000000182 -0.000001415 -0.000000574 22 6 0.000000483 -0.000000890 -0.000000484 23 6 0.000001055 0.000000134 -0.000000095 24 6 0.000001327 0.000000680 0.000000005 25 6 0.000001253 0.000000142 -0.000000291 26 6 -0.000000006 0.000000391 0.000000038 27 6 0.000000358 0.000001523 0.000000623 28 6 0.000000545 0.000001774 0.000000628 29 6 0.000000085 0.000001201 0.000000393 30 6 -0.000000504 0.000000085 0.000000253 31 6 -0.000000357 -0.000000423 0.000000086 32 1 -0.000002805 0.000002946 0.000002014 33 1 -0.000002586 0.000000844 0.000001047 34 1 0.000000582 0.000000542 0.000000059 35 1 0.000000170 -0.000001769 -0.000000721 36 1 0.000000050 -0.000003297 -0.000001361 37 1 -0.000000249 -0.000002235 -0.000000867 38 1 0.000000053 -0.000001242 -0.000000560 39 1 0.000001802 0.000001533 0.000000113 40 1 0.000001503 0.000000540 -0.000000236 41 1 0.000000862 0.000002059 0.000000601 42 1 0.000000136 0.000001522 0.000000561 43 1 -0.000000837 -0.000000452 0.000000032 44 1 -0.000001825 -0.000000915 0.000000169 45 1 -0.000001471 -0.000000558 0.000000149 46 1 0.000002265 -0.000000208 -0.000000716 47 1 0.000002307 -0.000001628 -0.000001334 48 1 0.000001958 -0.000000637 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000087 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 1.50D-11 DEPred=-1.31D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.45545576D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 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0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.545994D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947555 6.664981 2 9 0 -2.011443 10.803148 2.889701 3 9 0 2.350539 9.529347 -0.057307 4 8 0 1.107025 8.410694 4.442320 5 7 0 1.134123 11.170782 5.057475 6 7 0 2.182744 10.901536 5.860799 7 7 0 2.701579 12.555794 4.412619 8 7 0 -0.483077 7.355945 6.490679 9 7 0 3.712698 4.224869 12.039281 10 6 0 3.095444 11.756207 5.439169 11 6 0 1.462052 12.153116 4.199051 12 6 0 -0.086766 10.392975 5.137943 13 6 0 -0.044988 9.172825 4.182740 14 6 0 -1.330249 8.307983 4.366146 15 6 0 -1.303590 7.079398 3.446995 16 6 0 -1.463265 7.860870 5.798777 17 6 0 -2.194690 7.255999 8.035865 18 6 0 -0.876001 7.013157 7.769687 19 6 0 2.938079 4.698181 11.320435 20 6 0 0.107472 6.424422 8.696817 21 6 0 -0.142976 6.371998 10.074301 22 6 0 0.779619 5.803776 10.938390 23 6 0 1.975763 5.285685 10.427630 24 6 0 2.242382 5.340150 9.055287 25 6 0 1.310152 5.907462 8.199253 26 6 0 0.061126 9.664452 2.744142 27 6 0 1.175348 9.353122 1.965877 28 6 0 1.265924 9.842410 0.671866 29 6 0 0.286748 10.640927 0.103435 30 6 0 -0.829753 10.957559 0.870865 31 6 0 -0.920162 10.467482 2.162844 32 1 0 4.075896 11.809016 5.890741 33 1 0 0.774320 12.537260 3.458016 34 1 0 0.973661 7.975169 5.303824 35 1 0 -2.195496 8.928280 4.118788 36 1 0 -2.751200 7.051518 8.938430 37 1 0 -1.057054 6.792573 10.479366 38 1 0 0.584425 5.766325 12.004026 39 1 0 3.171353 4.937364 8.667814 40 1 0 1.505775 5.947137 7.133986 41 1 0 1.965644 8.736303 2.373699 42 1 0 0.400128 11.002529 -0.911410 43 1 0 -1.629013 11.578370 0.483631 44 1 0 -0.935058 11.038171 4.903727 45 1 0 -0.171291 10.052963 6.171621 46 1 0 -0.415673 6.478947 3.655593 47 1 0 -2.191466 6.465232 3.611226 48 1 0 -1.283125 7.386028 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828322 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660491 4.226027 4.800453 0.000000 5 N 5.455276 3.837836 5.507719 2.827939 0.000000 6 N 5.987641 5.140847 6.077420 3.061626 1.348120 7 N 7.641790 5.253915 5.409514 4.441322 2.188839 8 N 2.555507 5.214034 7.458496 2.799409 4.384334 9 N 9.343822 12.639397 13.278569 9.056737 10.180391 10 C 7.260421 5.786916 5.977042 4.017459 2.082112 11 C 6.583997 3.949933 5.078401 3.767087 1.345142 12 C 4.072455 2.987844 5.803183 2.416292 1.449838 13 C 4.022170 2.863013 4.882996 1.405475 2.479374 14 C 2.842634 2.978215 5.882760 2.440626 3.840141 15 C 3.723294 3.831180 5.624503 2.928153 5.027476 16 C 1.734116 4.173754 7.184890 2.957816 4.272174 17 C 1.716956 6.252907 9.556498 5.014799 5.939472 18 C 2.539531 6.282318 8.831965 4.117872 5.355608 19 C 8.188707 11.525869 12.374909 8.027701 9.185504 20 C 3.984514 7.575330 9.555448 4.800534 6.068505 21 C 4.696660 8.645503 10.901190 6.118660 7.058884 22 C 6.071682 9.877506 11.715503 7.007292 7.969666 23 C 6.755359 10.156800 11.317377 6.807667 8.011322 24 C 6.293534 9.271128 10.029976 5.656566 7.155907 25 C 4.977566 7.949344 9.075860 4.519068 6.132234 26 C 5.240831 2.369252 3.620467 2.355763 2.961733 27 C 6.417436 3.621003 2.346359 2.650586 3.586582 28 C 7.575755 4.072216 1.343909 4.036258 4.584268 29 C 7.801877 3.615422 2.349614 4.946991 5.053841 30 C 6.868976 2.344340 3.607707 4.795093 4.629252 31 C 5.549111 1.353472 4.062838 3.679113 3.618509 32 H 8.065792 6.861028 6.599472 4.739274 3.123412 33 H 6.731857 3.330255 4.887688 4.255361 2.134242 34 H 4.165471 4.768260 5.749172 0.974504 3.209109 35 H 2.834440 2.249369 6.202216 3.358453 4.122659 36 H 2.452821 7.156053 10.634409 6.078509 6.864829 37 H 4.417726 8.637047 11.407151 6.614188 7.305263 38 H 6.771092 10.732150 12.757556 8.027777 8.818441 39 H 7.120632 9.729099 9.893824 5.846389 7.486010 40 H 4.918534 7.346130 8.078400 3.670583 5.633515 41 H 6.582490 4.511687 2.585895 2.263280 3.717629 42 H 8.834336 4.505982 2.589182 5.989970 6.016199 43 H 7.291882 2.556637 4.508652 5.761188 5.359207 44 H 4.094710 2.295679 6.138693 3.359559 2.079119 45 H 3.531292 3.836656 6.740426 2.705850 2.048157 46 H 4.207413 4.672450 5.544591 2.582478 5.136191 47 H 3.481097 4.401196 6.593690 3.918620 5.940824 48 H 4.619260 3.528189 4.881588 3.307362 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441956 0.000000 9 N 9.224548 11.339870 7.628575 0.000000 10 C 1.319566 1.359512 5.768344 10.033123 0.000000 11 C 2.201648 1.320678 5.661089 11.375048 2.088874 12 C 2.435536 3.602603 3.348210 10.005495 3.474996 13 C 3.281328 4.363594 2.969774 10.016373 4.256147 14 C 4.615369 5.856765 2.477442 10.048887 5.712126 15 C 5.708740 6.853081 3.164448 10.350791 6.722559 16 C 4.747934 6.427260 1.301709 8.885662 6.007062 17 C 6.097769 8.073983 2.308075 7.753214 7.414865 18 C 5.302760 7.402014 1.381215 6.860040 6.610614 19 C 8.298179 10.464986 6.488032 1.157928 9.188569 20 C 5.691600 7.916911 2.466481 5.385885 6.925907 21 C 6.609031 8.853557 3.731778 4.830894 7.807786 22 C 7.330610 9.584851 4.877065 3.508256 8.428281 23 C 7.241310 9.463702 5.082465 2.596092 8.246581 24 C 6.413838 8.592482 4.250737 3.508547 7.414163 25 C 5.583060 7.776567 2.869320 4.832097 6.709184 26 C 3.968021 4.256250 4.434174 11.372012 4.565708 27 C 4.310783 4.309644 5.216600 11.584929 4.639541 28 C 5.374693 4.839089 6.565066 12.913620 5.453158 29 C 6.067122 5.297848 7.223616 13.977388 6.132102 30 C 5.829041 5.250588 6.683869 13.809290 6.075722 31 C 4.846782 4.747583 5.348164 12.568914 5.340431 32 H 2.099629 2.152039 6.401094 9.770145 1.080738 33 H 3.229956 2.150799 6.133850 12.303171 3.150019 34 H 3.214923 4.976150 1.978421 8.181287 4.337803 35 H 5.108555 6.101355 3.321217 10.943630 6.142851 36 H 6.974113 8.972894 3.350902 7.706309 8.280228 37 H 6.979329 9.173193 4.068963 5.637107 8.202713 38 H 8.164819 10.402341 5.836390 3.487610 9.234786 39 H 6.665435 8.738870 4.893292 3.488194 7.544967 40 H 5.159977 7.246388 2.520737 5.647888 6.256577 41 H 4.110381 4.391731 4.985092 10.808733 4.448974 42 H 7.003623 6.004548 8.298708 14.987668 6.939929 43 H 6.625823 5.928434 7.431464 14.701731 6.849049 44 H 3.264253 3.971083 4.035033 10.905909 4.128828 45 H 2.521541 4.196622 2.733663 9.136821 3.756206 46 H 5.583369 6.871566 2.968398 9.613040 6.584722 47 H 6.623828 7.853602 3.464565 10.531405 7.699819 48 H 6.029622 6.830793 4.169446 11.308830 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435069 2.956858 2.518792 1.506664 2.483360 17 C 7.216277 4.762554 4.810615 3.914175 4.677925 18 C 6.680951 4.355702 4.268599 3.669742 4.344294 19 C 10.414836 8.933285 8.936880 8.922524 9.254892 20 C 7.408287 5.334110 5.287141 4.936552 5.475465 21 C 8.397380 6.367028 6.524165 6.143345 6.765251 22 C 9.284315 7.446916 7.594029 7.342818 7.879592 23 C 9.285510 7.636703 7.628365 7.536948 7.918386 24 C 8.402883 6.804525 6.607812 6.599982 6.859434 25 C 7.418415 5.607391 5.350830 5.237073 5.548788 26 C 3.205121 2.506571 1.523982 2.531172 3.006485 27 C 3.592942 3.568785 2.536968 3.623758 3.675413 28 C 4.221239 4.698801 3.806976 4.768887 4.683799 29 C 4.521297 5.054430 4.348115 5.121330 5.137417 30 C 4.214089 4.367921 3.843129 4.414492 4.679861 31 C 3.558433 3.090519 2.553829 3.112257 3.643511 32 H 3.132476 4.460901 5.181550 6.618764 7.568359 33 H 1.081515 2.856848 3.537783 4.810478 5.840041 34 H 4.349056 2.645338 1.931025 2.509583 3.071822 35 H 4.876850 2.762381 2.165312 1.092980 2.159899 36 H 8.138765 5.719112 5.868570 4.950110 5.679103 37 H 8.632709 6.514227 6.807156 6.304170 7.042534 38 H 10.123189 8.306594 8.554118 8.274250 8.860674 39 H 8.657864 7.269046 6.957002 7.080243 7.202109 40 H 6.865124 5.126974 4.638943 4.612761 4.771630 41 H 3.906421 3.820732 2.739675 3.875076 3.819056 42 H 5.344937 6.099450 5.431051 6.173118 6.106497 43 H 4.867172 5.044433 4.688196 5.085136 5.397052 44 H 2.736020 1.091208 2.188964 2.810533 4.234356 45 H 3.312021 1.091441 2.178587 2.765480 4.189007 46 H 6.001449 4.198233 2.769887 2.164881 1.091995 47 H 6.785702 4.710392 3.502151 2.169638 1.092015 48 H 5.788087 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535415 1.474245 4.227957 0.000000 21 C 4.715931 3.024270 2.501930 3.721212 1.401048 22 C 5.973088 4.402285 3.774170 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454998 2.421154 25 C 4.155710 3.758878 2.487238 3.722134 1.400448 26 C 3.861020 6.236320 5.758791 10.319569 6.777483 27 C 4.886739 7.252575 6.585414 10.596388 7.417762 28 C 6.136790 8.537790 7.935463 11.943668 8.799118 29 C 6.574815 8.974337 8.560615 12.967918 9.573780 30 C 5.854497 8.179353 7.946961 12.750289 9.092482 31 C 4.506595 6.813987 6.585666 11.490532 7.752107 32 H 6.802839 8.040633 7.145067 9.018878 7.253710 33 H 5.688108 7.593645 7.199290 11.311527 8.078150 34 H 2.489308 4.244963 3.229117 7.127215 3.829817 35 H 2.120823 4.259110 4.328721 9.803624 5.703623 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818109 2.734899 2.724664 4.588569 2.160818 38 H 6.861870 5.068423 4.649415 2.673559 3.405615 39 H 6.185300 5.879613 4.636445 2.673579 3.405811 40 H 3.776289 4.027400 2.685773 4.597580 2.150696 41 H 4.924932 7.180515 6.337260 9.863881 6.984226 42 H 7.639953 10.041081 9.638726 13.993000 10.647194 43 H 6.488302 8.720041 8.631037 13.624671 9.850633 44 H 3.342957 5.069693 4.941453 9.816864 6.063092 45 H 2.571669 3.923335 3.505831 8.053084 4.429518 46 H 2.756883 4.791190 4.174094 8.553864 5.068589 47 H 2.695082 4.494748 4.395847 9.426909 5.581220 48 H 3.437678 5.711753 5.399165 10.229286 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038230 9.086624 9.048504 7.955376 6.740421 27 C 8.739085 9.657144 9.422631 8.215974 7.123603 28 C 10.120995 11.043032 10.790855 9.565853 8.493958 29 C 10.854796 11.875909 11.752464 10.585764 9.433734 30 C 10.305448 11.423949 11.461799 10.391248 9.153575 31 C 8.942491 10.082143 10.175662 9.154069 7.887098 32 H 8.053708 8.509237 8.218745 7.431174 6.914254 33 H 9.089946 10.064583 10.129379 9.234881 8.168272 34 H 5.155045 6.041600 5.872897 4.756727 3.573814 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924856 4.245395 5.261184 5.279990 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326793 9.130186 8.762002 7.500270 6.509154 42 H 11.934095 12.945610 12.796045 11.609973 10.478170 43 H 11.013426 12.183982 12.307535 11.286114 10.016422 44 H 7.009665 8.170445 8.489846 7.732983 6.498126 45 H 5.364813 6.456153 6.741691 6.029258 4.846766 46 H 6.425389 7.411053 7.280339 6.125260 4.893865 47 H 6.780586 7.934242 8.075921 7.110739 5.798485 48 H 7.825675 8.926515 8.915917 7.805341 6.523516 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391323 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533410 5.463438 6.245009 7.015340 7.070327 33 H 3.044879 3.539214 3.907239 3.884201 3.429555 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742980 4.022201 4.969741 5.021728 4.065984 36 H 7.287373 8.326563 9.605334 10.008503 9.167045 37 H 8.326566 9.166216 10.530184 11.147896 10.474830 38 H 10.060551 10.676083 12.062204 12.863687 12.365115 39 H 8.191993 8.270363 9.572111 10.686448 10.632215 40 H 5.930950 6.198327 7.549150 8.540864 8.353784 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990510 4.917603 4.969247 4.035041 45 H 3.457249 4.471185 5.688341 6.113786 5.417552 46 H 3.347465 3.694234 4.800341 5.516639 5.290003 47 H 4.007620 4.731017 5.656741 5.990207 5.435517 48 H 2.667859 3.178206 3.938761 4.281083 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376326 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966560 4.925385 0.000000 35 H 2.796665 7.125224 4.720293 3.515151 0.000000 36 H 7.805772 8.861796 8.518075 5.285649 5.201922 37 H 9.093307 8.518648 9.254983 5.684063 6.805457 38 H 11.009701 9.277755 10.904858 7.065636 8.938842 39 H 9.467699 7.466587 9.520828 5.037314 8.088517 40 H 7.143594 6.520185 7.581392 2.783083 5.628325 41 H 3.371841 5.124872 4.128228 3.185747 4.516334 42 H 3.388286 7.773735 4.646214 6.937073 6.028488 43 H 2.134549 7.863589 3.942391 6.556770 4.534120 44 H 2.799705 5.165081 2.694313 3.631153 2.580015 45 H 4.099137 4.604478 3.798627 2.526107 3.094582 46 H 4.288499 7.319817 6.177239 2.624042 3.062932 47 H 4.442075 8.545879 6.759355 3.893948 2.514804 48 H 3.111718 7.776596 5.647138 3.725482 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294403 4.960135 4.302289 0.000000 40 H 4.753684 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866601 10.172106 7.449936 5.536358 42 H 11.070714 12.230981 13.937730 11.671651 9.565973 43 H 9.655844 11.097103 13.091932 11.581335 9.260934 44 H 5.955720 7.009118 8.973040 8.261405 6.070449 45 H 4.829061 5.474613 7.277591 6.601030 4.538338 46 H 5.804386 6.861021 8.438268 6.353392 4.009240 47 H 5.388519 6.968887 8.867533 7.527502 5.133016 48 H 6.710710 8.105461 9.918223 8.070849 5.680683 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484831 5.966558 4.506732 0.000000 45 H 4.552394 7.169207 6.066716 1.778069 0.000000 46 H 3.522723 6.479649 6.126798 4.755432 4.377638 47 H 4.895998 6.910692 6.020165 4.915373 4.848561 48 H 3.518291 5.183634 4.622047 4.442281 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925789287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000006 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 856. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3148 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2548. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2790 2671. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000061 -0.000002906 -0.000001242 2 9 -0.000000920 -0.000001359 -0.000000232 3 9 0.000001071 0.000002850 0.000000857 4 8 0.000000470 0.000000796 0.000000140 5 7 -0.000001794 0.000000867 0.000000803 6 7 -0.000001995 0.000001178 0.000001010 7 7 -0.000002866 0.000002049 0.000001656 8 7 0.000000515 -0.000000961 -0.000000307 9 7 0.000001232 0.000001285 0.000000153 10 6 -0.000002787 0.000002425 0.000001816 11 6 -0.000002523 0.000001284 0.000001243 12 6 -0.000001688 -0.000000415 0.000000356 13 6 -0.000000032 0.000000120 -0.000000065 14 6 0.000000465 -0.000001220 -0.000000666 15 6 0.000002007 -0.000000793 -0.000000821 16 6 0.000000637 -0.000001527 -0.000000675 17 6 0.000000246 -0.000002700 -0.000001237 18 6 0.000000541 -0.000001521 -0.000000831 19 6 0.000001295 0.000000678 0.000000104 20 6 0.000000668 -0.000000950 -0.000000602 21 6 0.000000219 -0.000001436 -0.000000769 22 6 0.000000420 -0.000000935 -0.000000485 23 6 0.000000878 0.000000259 -0.000000307 24 6 0.000001458 0.000000703 0.000000045 25 6 0.000000975 0.000000271 -0.000000228 26 6 -0.000000120 0.000000412 0.000000377 27 6 0.000000660 0.000001470 0.000000264 28 6 0.000000406 0.000001896 0.000000770 29 6 0.000000099 0.000001153 0.000000477 30 6 -0.000000369 0.000000104 0.000000049 31 6 -0.000000608 -0.000000161 0.000000134 32 1 -0.000002830 0.000002936 0.000001961 33 1 -0.000002599 0.000000734 0.000001046 34 1 0.000000436 0.000000557 0.000000172 35 1 0.000000076 -0.000001683 -0.000000798 36 1 0.000000016 -0.000003261 -0.000001391 37 1 -0.000000292 -0.000002291 -0.000000870 38 1 0.000000050 -0.000001306 -0.000000551 39 1 0.000001817 0.000001607 0.000000149 40 1 0.000001535 0.000000594 -0.000000178 41 1 0.000000875 0.000002004 0.000000565 42 1 0.000000093 0.000001493 0.000000611 43 1 -0.000000775 -0.000000471 0.000000030 44 1 -0.000001862 -0.000000838 0.000000056 45 1 -0.000001435 -0.000000562 0.000000222 46 1 0.000002236 -0.000000201 -0.000000728 47 1 0.000002234 -0.000001644 -0.000001292 48 1 0.000001927 -0.000000583 -0.000000792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003261 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000069 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -1.73D-11 DEPred=-2.55D-11 R= 6.79D-01 Trust test= 6.79D-01 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.32447794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001524 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 -0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 -0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 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0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.775531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947543 6.664977 2 9 0 -2.011438 10.803159 2.889710 3 9 0 2.350526 9.529336 -0.057316 4 8 0 1.107024 8.410689 4.442316 5 7 0 1.134134 11.170776 5.057473 6 7 0 2.182756 10.901527 5.860794 7 7 0 2.701591 12.555786 4.412615 8 7 0 -0.483076 7.355948 6.490680 9 7 0 3.712700 4.224889 12.039293 10 6 0 3.095455 11.756198 5.439164 11 6 0 1.462062 12.153110 4.199049 12 6 0 -0.086759 10.392974 5.137944 13 6 0 -0.044987 9.172825 4.182740 14 6 0 -1.330250 8.307986 4.366147 15 6 0 -1.303597 7.079404 3.446993 16 6 0 -1.463265 7.860870 5.798778 17 6 0 -2.194695 7.255984 8.035860 18 6 0 -0.876003 7.013152 7.769686 19 6 0 2.938081 4.698196 11.320444 20 6 0 0.107470 6.424420 8.696817 21 6 0 -0.142990 6.371977 10.074298 22 6 0 0.779606 5.803760 10.938389 23 6 0 1.975763 5.285694 10.427636 24 6 0 2.242394 5.340178 9.055295 25 6 0 1.310163 5.907485 8.199260 26 6 0 0.061125 9.664453 2.744142 27 6 0 1.175343 9.353117 1.965873 28 6 0 1.265916 9.842405 0.671862 29 6 0 0.286741 10.640929 0.103435 30 6 0 -0.829754 10.957566 0.870870 31 6 0 -0.920161 10.467489 2.162849 32 1 0 4.075909 11.809005 5.890734 33 1 0 0.774330 12.537255 3.458014 34 1 0 0.973661 7.975167 5.303822 35 1 0 -2.195495 8.928286 4.118792 36 1 0 -2.751207 7.051497 8.938422 37 1 0 -1.057078 6.792532 10.479360 38 1 0 0.584403 5.766294 12.004024 39 1 0 3.171375 4.937411 8.667826 40 1 0 1.505796 5.947174 7.133994 41 1 0 1.965636 8.736293 2.373690 42 1 0 0.400119 11.002530 -0.911411 43 1 0 -1.629012 11.578381 0.483639 44 1 0 -0.935049 11.038173 4.903730 45 1 0 -0.171282 10.052962 6.171622 46 1 0 -0.415680 6.478950 3.655586 47 1 0 -2.191474 6.465239 3.611227 48 1 0 -1.283136 7.386036 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828327 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660494 4.226026 4.800454 0.000000 5 N 5.455290 3.837832 5.507722 2.827939 0.000000 6 N 5.987656 5.140843 6.077424 3.061627 1.348120 7 N 7.641804 5.253910 5.409522 4.441324 2.188839 8 N 2.555507 5.214033 7.458497 2.799410 4.384332 9 N 9.343822 12.639393 13.278578 9.056739 10.180382 10 C 7.260435 5.786912 5.977050 4.017462 2.082112 11 C 6.584010 3.949928 5.078405 3.767088 1.345142 12 C 4.072468 2.987841 5.803185 2.416293 1.449838 13 C 4.022175 2.863013 4.882996 1.405475 2.479373 14 C 2.842633 2.978216 5.882757 2.440626 3.840141 15 C 3.723286 3.831182 5.624497 2.928153 5.027475 16 C 1.734116 4.173755 7.184888 2.957816 4.272176 17 C 1.716956 6.252910 9.556498 5.014803 5.939485 18 C 2.539531 6.282318 8.831966 4.117875 5.355613 19 C 8.188708 11.525865 12.374916 8.027703 9.185495 20 C 3.984514 7.575329 9.555451 4.800537 6.068506 21 C 4.696659 8.645506 10.901199 6.118669 7.058899 22 C 6.071681 9.877507 11.715513 7.007300 7.969676 23 C 6.755360 10.156796 11.317383 6.807669 8.011316 24 C 6.293535 9.271121 10.029976 5.656561 7.155886 25 C 4.977568 7.949338 9.075858 4.519062 6.132214 26 C 5.240834 2.369252 3.620467 2.355764 2.961732 27 C 6.417436 3.621004 2.346359 2.650587 3.586583 28 C 7.575755 4.072216 1.343909 4.036259 4.584269 29 C 7.801877 3.615422 2.349614 4.946991 5.053840 30 C 6.868977 2.344340 3.607707 4.795093 4.629250 31 C 5.549114 1.353472 4.062838 3.679113 3.618506 32 H 8.065807 6.861025 6.599481 4.739277 3.123412 33 H 6.731868 3.330249 4.887690 4.255359 2.134242 34 H 4.165474 4.768258 5.749174 0.974504 3.209106 35 H 2.834440 2.249370 6.202213 3.358453 4.122658 36 H 2.452820 7.156056 10.634409 6.078512 6.864845 37 H 4.417724 8.637054 11.407164 6.614202 7.305292 38 H 6.771091 10.732153 12.757570 8.027788 8.818458 39 H 7.120634 9.729089 9.893820 5.846378 7.485976 40 H 4.918537 7.346119 8.078391 3.670566 5.633480 41 H 6.582491 4.511688 2.585894 2.263282 3.717633 42 H 8.834335 4.505982 2.589182 5.989970 6.016199 43 H 7.291884 2.556638 4.508652 5.761188 5.359204 44 H 4.094724 2.295674 6.138694 3.359559 2.079119 45 H 3.531309 3.836654 6.740428 2.705851 2.048157 46 H 4.207407 4.672450 5.544582 2.582477 5.136190 47 H 3.481083 4.401199 6.593683 3.918618 5.940823 48 H 4.619251 3.528190 4.881582 3.307363 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480463 6.441955 0.000000 9 N 9.224537 11.339859 7.628576 0.000000 10 C 1.319566 1.359512 5.768343 10.033111 0.000000 11 C 2.201648 1.320678 5.661087 11.375038 2.088874 12 C 2.435536 3.602604 3.348207 10.005488 3.474997 13 C 3.281328 4.363594 2.969774 10.016372 4.256148 14 C 4.615369 5.856765 2.477443 10.048890 5.712127 15 C 5.708740 6.853081 3.164453 10.350802 6.722560 16 C 4.747937 6.427263 1.301709 8.885662 6.007065 17 C 6.097784 8.073996 2.308075 7.753214 7.414880 18 C 5.302767 7.402020 1.381215 6.860040 6.610621 19 C 8.298169 10.464977 6.488033 1.157928 9.188559 20 C 5.691602 7.916913 2.466481 5.385886 6.925910 21 C 6.609049 8.853575 3.731779 4.830894 7.807806 22 C 7.330623 9.584864 4.877066 3.508256 8.428296 23 C 7.241304 9.463696 5.082466 2.596092 8.246575 24 C 6.413813 8.592459 4.250737 3.508548 7.414138 25 C 5.583037 7.776546 2.869319 4.832098 6.709162 26 C 3.968020 4.256250 4.434174 11.372013 4.565709 27 C 4.310785 4.309648 5.216601 11.584934 4.639545 28 C 5.374695 4.839094 6.565066 12.913626 5.453163 29 C 6.067122 5.297849 7.223616 13.977391 6.132104 30 C 5.829039 5.250586 6.683869 13.809290 6.075721 31 C 4.846780 4.747580 5.348164 12.568914 5.340429 32 H 2.099629 2.152039 6.401093 9.770133 1.080738 33 H 3.229956 2.150799 6.133847 12.303161 3.150019 34 H 3.214921 4.976150 1.978421 8.181289 4.337802 35 H 5.108555 6.101355 3.321217 10.943631 6.142851 36 H 6.974131 8.972911 3.350902 7.706310 8.280246 37 H 6.979363 9.173226 4.068965 5.637106 8.202749 38 H 8.164841 10.402364 5.836391 3.487609 9.234811 39 H 6.665394 8.738830 4.893291 3.488195 7.544924 40 H 5.159935 7.246350 2.520736 5.647888 6.256535 41 H 4.110386 4.391738 4.985093 10.808740 4.448982 42 H 7.003624 6.004550 8.298708 14.987673 6.939931 43 H 6.625821 5.928431 7.431464 14.701730 6.849046 44 H 3.264253 3.971081 4.035031 10.905901 4.128827 45 H 2.521541 4.196622 2.733660 9.136811 3.756206 46 H 5.583368 6.871565 2.968405 9.613056 6.584723 47 H 6.623828 7.853602 3.464569 10.531416 7.699820 48 H 6.029622 6.830793 4.169451 11.308843 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435071 2.956860 2.518793 1.506664 2.483360 17 C 7.216289 4.762564 4.810619 3.914174 4.677920 18 C 6.680956 4.355705 4.268601 3.669743 4.344294 19 C 10.414828 8.933278 8.936880 8.922526 9.254902 20 C 7.408288 5.334110 5.287142 4.936554 5.475469 21 C 8.397395 6.367038 6.524172 6.143347 6.765252 22 C 9.284326 7.446922 7.594034 7.342820 7.879595 23 C 9.285504 7.636698 7.628365 7.536950 7.918394 24 C 8.402862 6.804509 6.607806 6.599983 6.859447 25 C 7.418396 5.607375 5.350823 5.237073 5.548799 26 C 3.205120 2.506571 1.523981 2.531171 3.006484 27 C 3.592944 3.568787 2.536969 3.623757 3.675409 28 C 4.221241 4.698802 3.806976 4.768885 4.683794 29 C 4.521297 5.054430 4.348115 5.121328 5.137414 30 C 4.214086 4.367920 3.843129 4.414491 4.679859 31 C 3.558429 3.090517 2.553829 3.112257 3.643510 32 H 3.132476 4.460901 5.181551 6.618765 7.568360 33 H 1.081515 2.856847 3.537781 4.810475 5.840037 34 H 4.349054 2.645335 1.931024 2.509583 3.071825 35 H 4.876849 2.762381 2.165312 1.092980 2.159899 36 H 8.138780 5.719124 5.868575 4.950109 5.679097 37 H 8.632738 6.514248 6.807169 6.304172 7.042531 38 H 10.123208 8.306605 8.554126 8.274252 8.860676 39 H 8.657830 7.269021 6.956990 7.080243 7.202125 40 H 6.865090 5.126947 4.638928 4.612762 4.771646 41 H 3.906425 3.820734 2.739676 3.875074 3.819050 42 H 5.344937 6.099450 5.431050 6.173116 6.106493 43 H 4.867168 5.044431 4.688196 5.085136 5.397051 44 H 2.736019 1.091208 2.188964 2.810534 4.234356 45 H 3.312021 1.091441 2.178588 2.765481 4.189008 46 H 6.001447 4.198233 2.769886 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788085 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758793 10.319570 6.777484 27 C 4.886739 7.252576 6.585416 10.596393 7.417765 28 C 6.136789 8.537790 7.935464 11.943673 8.799121 29 C 6.574814 8.974338 8.560616 12.967921 9.573782 30 C 5.854497 8.179355 7.946962 12.750290 9.092483 31 C 4.506595 6.813989 6.585667 11.490531 7.752107 32 H 6.802843 8.040649 7.145075 9.018869 7.253714 33 H 5.688108 7.593655 7.199293 11.311519 8.078150 34 H 2.489308 4.244966 3.229120 7.127217 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734895 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597580 2.150696 41 H 4.924932 7.180517 6.337262 9.863887 6.984230 42 H 7.639952 10.041081 9.638727 13.993003 10.647196 43 H 6.488302 8.720043 8.631038 13.624670 9.850633 44 H 3.342960 5.069704 4.941456 9.816856 6.063091 45 H 2.571672 3.923349 3.505836 8.053075 4.429518 46 H 2.756884 4.791187 4.174097 8.553879 5.068596 47 H 2.695080 4.494738 4.395845 9.426919 5.581222 48 H 3.437677 5.711748 5.399166 10.229297 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086630 9.048505 7.955372 6.740416 27 C 8.739094 9.657153 9.422635 8.215972 7.123600 28 C 10.121003 11.043040 10.790859 9.565852 8.493955 29 C 10.854802 11.875915 11.752466 10.585761 9.433730 30 C 10.305453 11.423953 11.461799 10.391244 9.153571 31 C 8.942496 10.082147 10.175661 9.154064 7.887093 32 H 8.053731 8.509254 8.218739 7.431147 6.914230 33 H 9.089958 10.064591 10.129373 9.234862 8.168254 34 H 5.155053 6.041607 5.872899 4.756722 3.573808 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326803 9.130196 8.762007 7.500269 6.509152 42 H 11.934102 12.945616 12.796048 11.609971 10.478167 43 H 11.013431 12.183985 12.307534 11.286109 10.016417 44 H 7.009674 8.170449 8.489840 7.732968 6.498112 45 H 5.364823 6.456158 6.741684 6.029240 4.846749 46 H 6.425393 7.411060 7.280352 6.125277 4.893881 47 H 6.780581 7.934241 8.075929 7.110754 5.798499 48 H 7.825676 8.926519 8.915926 7.805354 6.523527 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533411 5.463443 6.245014 7.015342 7.070326 33 H 3.044875 3.539213 3.907238 3.884198 3.429550 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287376 8.326565 9.605335 10.008504 9.167047 37 H 8.326577 9.166229 10.530197 11.147907 10.474839 38 H 10.060560 10.676094 12.062215 12.863696 12.365123 39 H 8.191984 8.270356 9.572105 10.686441 10.632207 40 H 5.930939 6.198317 7.549141 8.540855 8.353774 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917602 4.969246 4.035039 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347462 3.694228 4.800334 5.516633 5.290000 47 H 4.007619 4.731013 5.656736 5.990204 5.435516 48 H 2.667859 3.178202 3.938757 4.281079 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966561 4.925382 0.000000 35 H 2.796665 7.125225 4.720290 3.515151 0.000000 36 H 7.805774 8.861816 8.518087 5.285653 5.201921 37 H 9.093316 8.518687 9.255009 5.684076 6.805458 38 H 11.009708 9.277784 10.904873 7.065646 8.938843 39 H 9.467690 7.466540 9.520797 5.037304 8.088516 40 H 7.143584 6.520141 7.581361 2.783066 5.628324 41 H 3.371842 5.124881 4.128229 3.185749 4.516332 42 H 3.388286 7.773738 4.646212 6.937074 6.028486 43 H 2.134549 7.863587 3.942385 6.556769 4.534120 44 H 2.799702 5.165080 2.694311 3.631151 2.580015 45 H 4.099136 4.604478 3.798626 2.526105 3.094583 46 H 4.288497 7.319819 6.177234 2.624045 3.062932 47 H 4.442076 8.545881 6.759352 3.893949 2.514804 48 H 3.111717 7.776598 5.647133 3.725485 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866616 10.172120 7.449930 5.536347 42 H 11.070714 12.230992 13.937739 11.671645 9.565965 43 H 9.655845 11.097112 13.091938 11.581326 9.260926 44 H 5.955733 7.009138 8.973050 8.261382 6.070427 45 H 4.829077 5.474636 7.277602 6.601004 4.538309 46 H 5.804382 6.861021 8.438273 6.353413 4.009262 47 H 5.388507 6.968876 8.867528 7.527523 5.133039 48 H 6.710703 8.105459 9.918226 8.070865 5.680699 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506730 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522715 6.479643 6.126796 4.755431 4.377640 47 H 4.895993 6.910689 6.020165 4.915374 4.848562 48 H 3.518288 5.183629 4.622046 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924365900 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000005 -0.000006 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 125. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3060 757. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1281 225. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000190 -0.000002966 -0.000001257 2 9 -0.000000993 -0.000001305 -0.000000263 3 9 0.000001068 0.000002904 0.000000884 4 8 0.000000409 0.000000837 0.000000290 5 7 -0.000002034 0.000000690 0.000000830 6 7 -0.000002091 0.000001449 0.000001212 7 7 -0.000002888 0.000002150 0.000001680 8 7 0.000000571 -0.000000882 -0.000000669 9 7 0.000001273 0.000001233 0.000000129 10 6 -0.000002590 0.000002252 0.000001630 11 6 -0.000002545 0.000001238 0.000001277 12 6 -0.000001410 -0.000000287 0.000000262 13 6 -0.000000125 0.000000036 -0.000000041 14 6 0.000000528 -0.000001117 -0.000000567 15 6 0.000001808 -0.000000870 -0.000000886 16 6 0.000000339 -0.000001507 -0.000000888 17 6 0.000000153 -0.000002593 -0.000001089 18 6 0.000000406 -0.000001547 -0.000000566 19 6 0.000001264 0.000000711 0.000000136 20 6 0.000000649 -0.000000913 -0.000000565 21 6 0.000000206 -0.000001422 -0.000000660 22 6 0.000000298 -0.000000821 -0.000000425 23 6 0.000000894 0.000000235 -0.000000214 24 6 0.000001368 0.000000711 -0.000000207 25 6 0.000001175 0.000000176 -0.000000274 26 6 -0.000000008 0.000000401 0.000000062 27 6 0.000000388 0.000001517 0.000000576 28 6 0.000000539 0.000001802 0.000000643 29 6 0.000000079 0.000001192 0.000000419 30 6 -0.000000484 0.000000101 0.000000222 31 6 -0.000000346 -0.000000390 0.000000051 32 1 -0.000002802 0.000002938 0.000002008 33 1 -0.000002575 0.000000819 0.000001067 34 1 0.000000544 0.000000560 0.000000057 35 1 0.000000153 -0.000001765 -0.000000735 36 1 0.000000039 -0.000003292 -0.000001361 37 1 -0.000000251 -0.000002250 -0.000000857 38 1 0.000000072 -0.000001268 -0.000000535 39 1 0.000001844 0.000001523 0.000000133 40 1 0.000001520 0.000000537 -0.000000197 41 1 0.000000853 0.000002050 0.000000590 42 1 0.000000129 0.000001514 0.000000566 43 1 -0.000000829 -0.000000452 0.000000028 44 1 -0.000001832 -0.000000915 0.000000168 45 1 -0.000001468 -0.000000556 0.000000157 46 1 0.000002263 -0.000000201 -0.000000717 47 1 0.000002298 -0.000001628 -0.000001324 48 1 0.000001952 -0.000000629 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003292 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000058 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= 2.32D-11 DEPred=-9.78D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-6.59637040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 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1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.257962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963039 7.947562 6.664983 2 9 0 -2.011442 10.803148 2.889702 3 9 0 2.350538 9.529345 -0.057309 4 8 0 1.107027 8.410696 4.442320 5 7 0 1.134122 11.170785 5.057474 6 7 0 2.182745 10.901542 5.860796 7 7 0 2.701572 12.555802 4.412615 8 7 0 -0.483075 7.355943 6.490679 9 7 0 3.712693 4.224860 12.039283 10 6 0 3.095441 11.756216 5.439164 11 6 0 1.462046 12.153121 4.199050 12 6 0 -0.086766 10.392976 5.137943 13 6 0 -0.044986 9.172826 4.182740 14 6 0 -1.330246 8.307982 4.366146 15 6 0 -1.303584 7.079396 3.446996 16 6 0 -1.463263 7.860870 5.798778 17 6 0 -2.194688 7.256005 8.035867 18 6 0 -0.876000 7.013158 7.769688 19 6 0 2.938076 4.698174 11.320437 20 6 0 0.107472 6.424420 8.696817 21 6 0 -0.142975 6.372001 10.074302 22 6 0 0.779619 5.803776 10.938391 23 6 0 1.975760 5.285679 10.427631 24 6 0 2.242378 5.340140 9.055287 25 6 0 1.310149 5.907454 8.199254 26 6 0 0.061127 9.664452 2.744142 27 6 0 1.175349 9.353122 1.965877 28 6 0 1.265924 9.842409 0.671865 29 6 0 0.286746 10.640927 0.103434 30 6 0 -0.829753 10.957559 0.870866 31 6 0 -0.920161 10.467482 2.162845 32 1 0 4.075894 11.809027 5.890736 33 1 0 0.774312 12.537263 3.458015 34 1 0 0.973664 7.975170 5.303824 35 1 0 -2.195493 8.928277 4.118786 36 1 0 -2.751197 7.051527 8.938433 37 1 0 -1.057050 6.792579 10.479367 38 1 0 0.584426 5.766328 12.004028 39 1 0 3.171347 4.937350 8.667814 40 1 0 1.505771 5.947126 7.133986 41 1 0 1.965644 8.736303 2.373698 42 1 0 0.400126 11.002528 -0.911411 43 1 0 -1.629013 11.578369 0.483632 44 1 0 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6.252905 9.556497 5.014799 5.939470 18 C 2.539531 6.282318 8.831965 4.117874 5.355610 19 C 8.188708 11.525872 12.374914 8.027705 9.185513 20 C 3.984514 7.575331 9.555450 4.800536 6.068510 21 C 4.696660 8.645502 10.901191 6.118660 7.058886 22 C 6.071682 9.877506 11.715505 7.007293 7.969670 23 C 6.755359 10.156801 11.317381 6.807670 8.011331 24 C 6.293534 9.271131 10.029982 5.656571 7.155918 25 C 4.977566 7.949347 9.075865 4.519073 6.132244 26 C 5.240829 2.369252 3.620467 2.355763 2.961732 27 C 6.417434 3.621003 2.346359 2.650586 3.586583 28 C 7.575753 4.072216 1.343909 4.036258 4.584268 29 C 7.801874 3.615422 2.349614 4.946991 5.053840 30 C 6.868973 2.344340 3.607707 4.795093 4.629250 31 C 5.549108 1.353472 4.062838 3.679113 3.618506 32 H 8.065789 6.861024 6.599472 4.739276 3.123412 33 H 6.731849 3.330249 4.887695 4.255363 2.134242 34 H 4.165471 4.768259 5.749173 0.974504 3.209111 35 H 2.834439 2.249370 6.202213 3.358453 4.122659 36 H 2.452821 7.156049 10.634408 6.078508 6.864826 37 H 4.417726 8.637044 11.407150 6.614187 7.305262 38 H 6.771092 10.732148 12.757558 8.027778 8.818443 39 H 7.120632 9.729104 9.893832 5.846396 7.486025 40 H 4.918534 7.346134 8.078406 3.670591 5.633529 41 H 6.582489 4.511687 2.585895 2.263281 3.717632 42 H 8.834333 4.505982 2.589182 5.989970 6.016199 43 H 7.291878 2.556637 4.508652 5.761188 5.359204 44 H 4.094701 2.295677 6.138696 3.359559 2.079119 45 H 3.531287 3.836656 6.740427 2.705849 2.048157 46 H 4.207417 4.672452 5.544589 2.582477 5.136191 47 H 3.481102 4.401199 6.593687 3.918619 5.940823 48 H 4.619262 3.528193 4.881584 3.307361 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480471 6.441962 0.000000 9 N 9.224562 11.339887 7.628575 0.000000 10 C 1.319566 1.359512 5.768350 10.033140 0.000000 11 C 2.201648 1.320678 5.661093 11.375060 2.088874 12 C 2.435536 3.602604 3.348212 10.005501 3.474996 13 C 3.281328 4.363594 2.969776 10.016376 4.256147 14 C 4.615369 5.856765 2.477441 10.048888 5.712127 15 C 5.708740 6.853081 3.164446 10.350788 6.722559 16 C 4.747936 6.427261 1.301709 8.885662 6.007064 17 C 6.097769 8.073981 2.308075 7.753214 7.414865 18 C 5.302765 7.402018 1.381215 6.860040 6.610619 19 C 8.298191 10.465001 6.488033 1.157928 9.188585 20 C 5.691608 7.916918 2.466481 5.385886 6.925916 21 C 6.609035 8.853561 3.731778 4.830894 7.807792 22 C 7.330617 9.584858 4.877065 3.508257 8.428290 23 C 7.241322 9.463715 5.082466 2.596092 8.246595 24 C 6.413854 8.592499 4.250738 3.508548 7.414182 25 C 5.583074 7.776581 2.869320 4.832098 6.709201 26 C 3.968019 4.256249 4.434175 11.372016 4.565707 27 C 4.310782 4.309646 5.216601 11.584934 4.639541 28 C 5.374692 4.839091 6.565067 12.913625 5.453158 29 C 6.067119 5.297846 7.223617 13.977393 6.132100 30 C 5.829038 5.250584 6.683870 13.809294 6.075718 31 C 4.846779 4.747579 5.348165 12.568918 5.340427 32 H 2.099629 2.152039 6.401101 9.770166 1.080738 33 H 3.229956 2.150799 6.133853 12.303182 3.150019 34 H 3.214926 4.976155 1.978422 8.181291 4.337807 35 H 5.108555 6.101355 3.321217 10.943631 6.142851 36 H 6.974113 8.972891 3.350902 7.706309 8.280227 37 H 6.979330 9.173192 4.068963 5.637107 8.202714 38 H 8.164824 10.402346 5.836390 3.487610 9.234792 39 H 6.665454 8.738891 4.893292 3.488195 7.544990 40 H 5.159995 7.246406 2.520738 5.647888 6.256597 41 H 4.110382 4.391737 4.985093 10.808739 4.448977 42 H 7.003621 6.004546 8.298708 14.987674 6.939926 43 H 6.625820 5.928428 7.431465 14.701735 6.849044 44 H 3.264253 3.971082 4.035034 10.905913 4.128827 45 H 2.521541 4.196622 2.733666 9.136824 3.756206 46 H 5.583368 6.871567 2.968395 9.613037 6.584722 47 H 6.623828 7.853602 3.464562 10.531400 7.699819 48 H 6.029621 6.830793 4.169444 11.308828 6.893043 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827261 3.914046 2.551046 1.534591 0.000000 16 C 5.435069 2.956857 2.518792 1.506664 2.483360 17 C 7.216274 4.762550 4.810614 3.914175 4.677926 18 C 6.680953 4.355702 4.268600 3.669742 4.344293 19 C 10.414847 8.933290 8.936884 8.922525 9.254889 20 C 7.408292 5.334112 5.287142 4.936552 5.475463 21 C 8.397382 6.367028 6.524165 6.143344 6.765250 22 C 9.284320 7.446917 7.594030 7.342818 7.879590 23 C 9.285520 7.636707 7.628368 7.536949 7.918383 24 C 8.402896 6.804531 6.607816 6.599983 6.859430 25 C 7.418426 5.607397 5.350834 5.237073 5.548784 26 C 3.205121 2.506571 1.523982 2.531171 3.006485 27 C 3.592945 3.568786 2.536968 3.623757 3.675411 28 C 4.221242 4.698802 3.806976 4.768886 4.683797 29 C 4.521297 5.054431 4.348115 5.121329 5.137417 30 C 4.214086 4.367920 3.843129 4.414491 4.679862 31 C 3.558429 3.090519 2.553829 3.112258 3.643512 32 H 3.132476 4.460901 5.181550 6.618765 7.568359 33 H 1.081515 2.856848 3.537783 4.810477 5.840041 34 H 4.349059 2.645338 1.931025 2.509582 3.071820 35 H 4.876848 2.762382 2.165312 1.092980 2.159899 36 H 8.138761 5.719108 5.868569 4.950110 5.679105 37 H 8.632707 6.514224 6.807155 6.304169 7.042534 38 H 10.123192 8.306593 8.554118 8.274250 8.860673 39 H 8.657881 7.269054 6.957007 7.080243 7.202105 40 H 6.865139 5.126982 4.638949 4.612762 4.771625 41 H 3.906426 3.820733 2.739675 3.875074 3.819052 42 H 5.344937 6.099451 5.431051 6.173117 6.106497 43 H 4.867167 5.044432 4.688196 5.085137 5.397054 44 H 2.736019 1.091208 2.188964 2.810533 4.234356 45 H 3.312021 1.091441 2.178587 2.765481 4.189007 46 H 6.001449 4.198232 2.769887 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788087 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758791 10.319573 6.777484 27 C 4.886739 7.252574 6.585415 10.596393 7.417764 28 C 6.136789 8.537789 7.935463 11.943673 8.799120 29 C 6.574814 8.974336 8.560615 12.967922 9.573782 30 C 5.854497 8.179351 7.946961 12.750293 9.092483 31 C 4.506594 6.813985 6.585666 11.490535 7.752108 32 H 6.802842 8.040634 7.145074 9.018898 7.253721 33 H 5.688107 7.593640 7.199291 11.311537 8.078154 34 H 2.489308 4.244963 3.229118 7.127219 3.829819 35 H 2.120823 4.259110 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818108 2.734899 2.724664 4.588569 2.160818 38 H 6.861870 5.068423 4.649415 2.673559 3.405615 39 H 6.185301 5.879613 4.636445 2.673580 3.405811 40 H 3.776289 4.027400 2.685773 4.597581 2.150696 41 H 4.924932 7.180515 6.337261 9.863886 6.984228 42 H 7.639952 10.041080 9.638726 13.993004 10.647195 43 H 6.488301 8.720039 8.631037 13.624674 9.850634 44 H 3.342955 5.069687 4.941451 9.816867 6.063092 45 H 2.571669 3.923332 3.505831 8.053088 4.429520 46 H 2.756883 4.791192 4.174093 8.553861 5.068586 47 H 2.695082 4.494750 4.395845 9.426904 5.581216 48 H 3.437678 5.711754 5.399164 10.229284 6.520979 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038230 9.086625 9.048507 7.955380 6.740425 27 C 8.739086 9.657146 9.422634 8.215979 7.123608 28 C 10.120995 11.043034 10.790858 9.565858 8.493962 29 C 10.854796 11.875910 11.752467 10.585769 9.433738 30 C 10.305447 11.423949 11.461801 10.391253 9.153579 31 C 8.942491 10.082143 10.175664 9.154073 7.887101 32 H 8.053716 8.509248 8.218762 7.431195 6.914272 33 H 9.089946 10.064586 10.129387 9.234893 8.168281 34 H 5.155045 6.041601 5.872900 4.756731 3.573819 35 H 6.798202 8.069746 8.394605 7.545758 6.169693 36 H 2.924855 4.245395 5.261184 5.279990 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326794 9.130188 8.762006 7.500276 6.509159 42 H 11.934095 12.945611 12.796049 11.609978 10.478174 43 H 11.013425 12.183982 12.307537 11.286117 10.016425 44 H 7.009662 8.170444 8.489848 7.732987 6.498130 45 H 5.364812 6.456153 6.741694 6.029263 4.846772 46 H 6.425387 7.411051 7.280335 6.125255 4.893861 47 H 6.780584 7.934239 8.075916 7.110733 5.798479 48 H 7.825673 8.926513 8.915914 7.805338 6.523513 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533408 5.463438 6.245008 7.015337 7.070323 33 H 3.044879 3.539218 3.907243 3.884202 3.429553 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022200 4.969739 5.021726 4.065983 36 H 7.287371 8.326562 9.605333 10.008501 9.167042 37 H 8.326564 9.166215 10.530183 11.147894 10.474827 38 H 10.060551 10.676083 12.062204 12.863687 12.365115 39 H 8.191999 8.270370 9.572118 10.686454 10.632221 40 H 5.930956 6.198334 7.549156 8.540869 8.353789 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990512 4.917605 4.969249 4.035042 45 H 3.457249 4.471186 5.688341 6.113787 5.417553 46 H 3.347465 3.694233 4.800340 5.516639 5.290005 47 H 4.007620 4.731015 5.656739 5.990206 5.435518 48 H 2.667860 3.178203 3.938759 4.281083 3.911016 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966564 4.925387 0.000000 35 H 2.796664 7.125225 4.720290 3.515151 0.000000 36 H 7.805769 8.861797 8.518068 5.285649 5.201922 37 H 9.093304 8.518650 9.254980 5.684062 6.805457 38 H 11.009701 9.277764 10.904859 7.065636 8.938842 39 H 9.467704 7.466614 9.520843 5.037320 8.088518 40 H 7.143600 6.520206 7.581405 2.783091 5.628326 41 H 3.371841 5.124875 4.128234 3.185747 4.516332 42 H 3.388286 7.773732 4.646215 6.937073 6.028486 43 H 2.134549 7.863583 3.942386 6.556770 4.534119 44 H 2.799705 5.165081 2.694312 3.631153 2.580015 45 H 4.099137 4.604478 3.798626 2.526107 3.094585 46 H 4.288500 7.319817 6.177239 2.624039 3.062932 47 H 4.442077 8.545880 6.759355 3.893945 2.514804 48 H 3.111720 7.776595 5.647138 3.725479 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709139 2.464189 0.000000 39 H 6.294403 4.960136 4.302289 0.000000 40 H 4.753684 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866601 10.172107 7.449943 5.536365 42 H 11.070712 12.230979 13.937730 11.671658 9.565979 43 H 9.655841 11.097101 13.091931 11.581340 9.260939 44 H 5.955713 7.009113 8.973038 8.261412 6.070456 45 H 4.829057 5.474610 7.277590 6.601037 4.538346 46 H 5.804389 6.861021 8.438266 6.353387 4.009234 47 H 5.388522 6.968887 8.867531 7.527495 5.133008 48 H 6.710711 8.105460 9.918222 8.070845 5.680679 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484833 5.966560 4.506733 0.000000 45 H 4.552395 7.169208 6.066717 1.778069 0.000000 46 H 3.522720 6.479649 6.126800 4.755431 4.377637 47 H 4.895995 6.910692 6.020167 4.915373 4.848562 48 H 3.518287 5.183633 4.622050 4.442281 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924100547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000000 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2749. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2794 394. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000059 -0.000002936 -0.000001232 2 9 -0.000000920 -0.000001347 -0.000000234 3 9 0.000001063 0.000002867 0.000000879 4 8 0.000000454 0.000000826 0.000000154 5 7 -0.000001791 0.000000803 0.000000840 6 7 -0.000002041 0.000001269 0.000001015 7 7 -0.000002841 0.000002078 0.000001651 8 7 0.000000539 -0.000000921 -0.000000362 9 7 0.000001263 0.000001271 0.000000151 10 6 -0.000002755 0.000002356 0.000001805 11 6 -0.000002572 0.000001260 0.000001259 12 6 -0.000001580 -0.000000374 0.000000318 13 6 -0.000000068 0.000000107 -0.000000035 14 6 0.000000482 -0.000001188 -0.000000684 15 6 0.000001963 -0.000000815 -0.000000837 16 6 0.000000631 -0.000001556 -0.000000676 17 6 0.000000199 -0.000002676 -0.000001183 18 6 0.000000530 -0.000001491 -0.000000884 19 6 0.000001142 0.000000765 0.000000001 20 6 0.000000660 -0.000000956 -0.000000571 21 6 0.000000211 -0.000001442 -0.000000743 22 6 0.000000497 -0.000000971 -0.000000494 23 6 0.000000936 0.000000228 -0.000000288 24 6 0.000001440 0.000000699 0.000000126 25 6 0.000001030 0.000000250 -0.000000223 26 6 -0.000000104 0.000000400 0.000000342 27 6 0.000000631 0.000001471 0.000000306 28 6 0.000000434 0.000001874 0.000000713 29 6 0.000000096 0.000001157 0.000000479 30 6 -0.000000384 0.000000094 0.000000074 31 6 -0.000000608 -0.000000192 0.000000116 32 1 -0.000002818 0.000002939 0.000001971 33 1 -0.000002605 0.000000763 0.000001036 34 1 0.000000461 0.000000541 0.000000161 35 1 0.000000084 -0.000001688 -0.000000788 36 1 0.000000018 -0.000003271 -0.000001386 37 1 -0.000000293 -0.000002288 -0.000000871 38 1 0.000000050 -0.000001307 -0.000000558 39 1 0.000001803 0.000001615 0.000000155 40 1 0.000001529 0.000000598 -0.000000193 41 1 0.000000880 0.000002008 0.000000578 42 1 0.000000104 0.000001498 0.000000606 43 1 -0.000000781 -0.000000468 0.000000037 44 1 -0.000001869 -0.000000848 0.000000068 45 1 -0.000001450 -0.000000569 0.000000209 46 1 0.000002240 -0.000000201 -0.000000721 47 1 0.000002239 -0.000001643 -0.000001297 48 1 0.000001931 -0.000000587 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003271 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000058 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= -3.37D-11 DEPred=-1.26D-11 R= 2.68D+00 Trust test= 2.68D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-5.06318574D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 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-3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.295249D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947546 6.664978 2 9 0 -2.011438 10.803157 2.889709 3 9 0 2.350527 9.529338 -0.057315 4 8 0 1.107025 8.410689 4.442316 5 7 0 1.134132 11.170778 5.057472 6 7 0 2.182754 10.901530 5.860793 7 7 0 2.701587 12.555790 4.412615 8 7 0 -0.483076 7.355947 6.490680 9 7 0 3.712698 4.224883 12.039292 10 6 0 3.095453 11.756203 5.439163 11 6 0 1.462059 12.153112 4.199049 12 6 0 -0.086760 10.392974 5.137943 13 6 0 -0.044987 9.172825 4.182739 14 6 0 -1.330249 8.307986 4.366147 15 6 0 -1.303595 7.079403 3.446994 16 6 0 -1.463264 7.860870 5.798778 17 6 0 -2.194694 7.255988 8.035861 18 6 0 -0.876002 7.013153 7.769686 19 6 0 2.938080 4.698192 11.320443 20 6 0 0.107470 6.424420 8.696817 21 6 0 -0.142988 6.371980 10.074299 22 6 0 0.779608 5.803761 10.938390 23 6 0 1.975762 5.285691 10.427635 24 6 0 2.242391 5.340172 9.055294 25 6 0 1.310160 5.907480 8.199259 26 6 0 0.061126 9.664453 2.744142 27 6 0 1.175344 9.353118 1.965873 28 6 0 1.265917 9.842406 0.671862 29 6 0 0.286742 10.640928 0.103435 30 6 0 -0.829754 10.957565 0.870870 31 6 0 -0.920161 10.467487 2.162849 32 1 0 4.075906 11.809010 5.890734 33 1 0 0.774327 12.537256 3.458014 34 1 0 0.973662 7.975167 5.303822 35 1 0 -2.195495 8.928285 4.118791 36 1 0 -2.751205 7.051504 8.938424 37 1 0 -1.057074 6.792539 10.479361 38 1 0 0.584406 5.766298 12.004024 39 1 0 3.171370 4.937401 8.667825 40 1 0 1.505792 5.947167 7.133993 41 1 0 1.965638 8.736295 2.373691 42 1 0 0.400120 11.002529 -0.911411 43 1 0 -1.629013 11.578379 0.483638 44 1 0 -0.935050 11.038173 4.903729 45 1 0 -0.171283 10.052962 6.171622 46 1 0 -0.415678 6.478949 3.655588 47 1 0 -2.191472 6.465237 3.611227 48 1 0 -1.283133 7.386034 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660493 4.226026 4.800454 0.000000 5 N 5.455287 3.837831 5.507721 2.827939 0.000000 6 N 5.987653 5.140843 6.077423 3.061627 1.348120 7 N 7.641800 5.253910 5.409522 4.441325 2.188839 8 N 2.555507 5.214033 7.458497 2.799410 4.384334 9 N 9.343823 12.639394 13.278579 9.056740 10.180386 10 C 7.260432 5.786911 5.977050 4.017463 2.082112 11 C 6.584006 3.949928 5.078406 3.767089 1.345142 12 C 4.072465 2.987840 5.803184 2.416293 1.449838 13 C 4.022174 2.863012 4.882996 1.405475 2.479373 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723288 3.831182 5.624498 2.928153 5.027475 16 C 1.734116 4.173754 7.184888 2.957816 4.272176 17 C 1.716956 6.252908 9.556498 5.014802 5.939483 18 C 2.539531 6.282318 8.831967 4.117875 5.355613 19 C 8.188708 11.525866 12.374917 8.027704 9.185500 20 C 3.984514 7.575329 9.555452 4.800537 6.068507 21 C 4.696659 8.645505 10.901199 6.118668 7.058898 22 C 6.071681 9.877507 11.715513 7.007299 7.969677 23 C 6.755360 10.156797 11.317384 6.807670 8.011320 24 C 6.293535 9.271122 10.029978 5.656563 7.155892 25 C 4.977567 7.949339 9.075860 4.519064 6.132220 26 C 5.240833 2.369252 3.620467 2.355764 2.961731 27 C 6.417436 3.621003 2.346359 2.650587 3.586582 28 C 7.575754 4.072216 1.343909 4.036259 4.584268 29 C 7.801876 3.615422 2.349614 4.946991 5.053840 30 C 6.868976 2.344341 3.607707 4.795093 4.629249 31 C 5.549112 1.353472 4.062838 3.679113 3.618506 32 H 8.065804 6.861024 6.599480 4.739278 3.123412 33 H 6.731864 3.330248 4.887691 4.255360 2.134242 34 H 4.165474 4.768258 5.749174 0.974504 3.209107 35 H 2.834440 2.249370 6.202213 3.358453 4.122658 36 H 2.452820 7.156054 10.634409 6.078512 6.864842 37 H 4.417724 8.637053 11.407163 6.614200 7.305288 38 H 6.771091 10.732152 12.757569 8.027787 8.818457 39 H 7.120634 9.729091 9.893823 5.846381 7.485985 40 H 4.918537 7.346121 8.078394 3.670570 5.633488 41 H 6.582490 4.511688 2.585894 2.263282 3.717632 42 H 8.834335 4.505982 2.589182 5.989970 6.016199 43 H 7.291882 2.556638 4.508652 5.761188 5.359204 44 H 4.094720 2.295674 6.138694 3.359559 2.079119 45 H 3.531305 3.836654 6.740428 2.705850 2.048157 46 H 4.207409 4.672451 5.544584 2.582477 5.136190 47 H 3.481086 4.401198 6.593684 3.918619 5.940823 48 H 4.619253 3.528191 4.881582 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441957 0.000000 9 N 9.224543 11.339866 7.628576 0.000000 10 C 1.319566 1.359512 5.768345 10.033118 0.000000 11 C 2.201648 1.320678 5.661088 11.375043 2.088874 12 C 2.435536 3.602604 3.348208 10.005490 3.474997 13 C 3.281328 4.363595 2.969774 10.016373 4.256148 14 C 4.615369 5.856766 2.477443 10.048890 5.712128 15 C 5.708740 6.853081 3.164452 10.350800 6.722560 16 C 4.747937 6.427263 1.301709 8.885663 6.007065 17 C 6.097782 8.073994 2.308075 7.753214 7.414878 18 C 5.302767 7.402020 1.381215 6.860040 6.610621 19 C 8.298174 10.464983 6.488033 1.157928 9.188566 20 C 5.691604 7.916915 2.466481 5.385886 6.925912 21 C 6.609049 8.853574 3.731779 4.830894 7.807805 22 C 7.330624 9.584865 4.877066 3.508256 8.428297 23 C 7.241308 9.463701 5.082466 2.596092 8.246580 24 C 6.413821 8.592467 4.250737 3.508548 7.414147 25 C 5.583044 7.776553 2.869319 4.832098 6.709170 26 C 3.968020 4.256251 4.434174 11.372014 4.565709 27 C 4.310784 4.309649 5.216601 11.584935 4.639545 28 C 5.374695 4.839094 6.565067 12.913627 5.453162 29 C 6.067121 5.297849 7.223616 13.977392 6.132104 30 C 5.829038 5.250586 6.683869 13.809291 6.075721 31 C 4.846780 4.747580 5.348164 12.568915 5.340429 32 H 2.099629 2.152039 6.401096 9.770142 1.080738 33 H 3.229956 2.150799 6.133848 12.303166 3.150019 34 H 3.214922 4.976151 1.978421 8.181290 4.337804 35 H 5.108555 6.101355 3.321217 10.943631 6.142852 36 H 6.974129 8.972907 3.350902 7.706310 8.280243 37 H 6.979360 9.173222 4.068965 5.637106 8.202745 38 H 8.164840 10.402363 5.836391 3.487609 9.234810 39 H 6.665405 8.738842 4.893291 3.488195 7.544937 40 H 5.159945 7.246360 2.520736 5.647889 6.256546 41 H 4.110385 4.391739 4.985094 10.808741 4.448982 42 H 7.003623 6.004550 8.298708 14.987674 6.939931 43 H 6.625820 5.928430 7.431464 14.701732 6.849046 44 H 3.264253 3.971081 4.035032 10.905904 4.128826 45 H 2.521541 4.196622 2.733662 9.136814 3.756206 46 H 5.583369 6.871567 2.968403 9.613053 6.584724 47 H 6.623828 7.853603 3.464568 10.531414 7.699821 48 H 6.029622 6.830793 4.169450 11.308841 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339695 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827260 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956859 2.518793 1.506664 2.483360 17 C 7.216286 4.762561 4.810618 3.914175 4.677921 18 C 6.680955 4.355705 4.268601 3.669742 4.344294 19 C 10.414833 8.933281 8.936881 8.922526 9.254900 20 C 7.408289 5.334110 5.287142 4.936553 5.475468 21 C 8.397394 6.367037 6.524171 6.143346 6.765252 22 C 9.284326 7.446922 7.594034 7.342820 7.879594 23 C 9.285508 7.636700 7.628366 7.536950 7.918393 24 C 8.402869 6.804513 6.607808 6.599983 6.859444 25 C 7.418401 5.607379 5.350825 5.237073 5.548797 26 C 3.205120 2.506570 1.523981 2.531171 3.006484 27 C 3.592945 3.568786 2.536969 3.623757 3.675410 28 C 4.221242 4.698802 3.806976 4.768885 4.683795 29 C 4.521297 5.054430 4.348114 5.121328 5.137414 30 C 4.214086 4.367919 3.843129 4.414491 4.679859 31 C 3.558429 3.090517 2.553828 3.112257 3.643511 32 H 3.132476 4.460902 5.181552 6.618766 7.568361 33 H 1.081515 2.856847 3.537781 4.810475 5.840038 34 H 4.349055 2.645336 1.931025 2.509583 3.071824 35 H 4.876849 2.762381 2.165312 1.092980 2.159899 36 H 8.138776 5.719121 5.868574 4.950109 5.679098 37 H 8.632734 6.514245 6.807167 6.304172 7.042531 38 H 10.123207 8.306604 8.554125 8.274252 8.860675 39 H 8.657840 7.269027 6.956993 7.080244 7.202122 40 H 6.865098 5.126953 4.638932 4.612762 4.771643 41 H 3.906426 3.820734 2.739676 3.875074 3.819051 42 H 5.344937 6.099450 5.431050 6.173116 6.106493 43 H 4.867168 5.044431 4.688196 5.085136 5.397051 44 H 2.736018 1.091208 2.188963 2.810534 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001448 4.198233 2.769886 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758792 10.319571 6.777485 27 C 4.886739 7.252576 6.585416 10.596394 7.417765 28 C 6.136789 8.537790 7.935464 11.943674 8.799121 29 C 6.574814 8.974337 8.560616 12.967922 9.573782 30 C 5.854497 8.179354 7.946961 12.750291 9.092483 31 C 4.506595 6.813988 6.585667 11.490532 7.752107 32 H 6.802843 8.040647 7.145076 9.018876 7.253716 33 H 5.688108 7.593652 7.199293 11.311523 8.078151 34 H 2.489308 4.244965 3.229120 7.127218 3.829820 35 H 2.120823 4.259109 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734896 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597581 2.150696 41 H 4.924932 7.180517 6.337263 9.863888 6.984230 42 H 7.639951 10.041081 9.638727 13.993004 10.647196 43 H 6.488301 8.720042 8.631038 13.624671 9.850633 44 H 3.342959 5.069701 4.941456 9.816859 6.063092 45 H 2.571672 3.923346 3.505835 8.053078 4.429519 46 H 2.756884 4.791188 4.174096 8.553876 5.068595 47 H 2.695081 4.494740 4.395845 9.426917 5.581221 48 H 3.437677 5.711749 5.399166 10.229295 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038236 9.086630 9.048506 7.955373 6.740418 27 C 8.739093 9.657153 9.422635 8.215974 7.123601 28 C 10.121002 11.043040 10.790859 9.565853 8.493957 29 C 10.854802 11.875915 11.752467 10.585763 9.433732 30 C 10.305452 11.423953 11.461800 10.391246 9.153572 31 C 8.942495 10.082146 10.175662 9.154065 7.887094 32 H 8.053730 8.509255 8.218745 7.431157 6.914239 33 H 9.089957 10.064591 10.129377 9.234868 8.168259 34 H 5.155052 6.041607 5.872900 4.756724 3.573810 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924853 4.245393 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326803 9.130196 8.762008 7.500271 6.509154 42 H 11.934101 12.945616 12.796049 11.609973 10.478168 43 H 11.013430 12.183985 12.307535 11.286111 10.016419 44 H 7.009673 8.170449 8.489842 7.732971 6.498115 45 H 5.364822 6.456158 6.741686 6.029244 4.846753 46 H 6.425392 7.411059 7.280349 6.125274 4.893878 47 H 6.780582 7.934241 8.075927 7.110752 5.798497 48 H 7.825676 8.926518 8.915924 7.805352 6.523525 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533411 5.463443 6.245014 7.015342 7.070326 33 H 3.044876 3.539214 3.907240 3.884199 3.429551 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022200 4.969739 5.021726 4.065983 36 H 7.287375 8.326565 9.605334 10.008503 9.167045 37 H 8.326576 9.166228 10.530195 11.147905 10.474837 38 H 10.060559 10.676093 12.062214 12.863696 12.365122 39 H 8.191987 8.270358 9.572107 10.686444 10.632209 40 H 5.930942 6.198320 7.549144 8.540857 8.353777 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917602 4.969246 4.035039 45 H 3.457249 4.471186 5.688342 6.113786 5.417551 46 H 3.347463 3.694230 4.800336 5.516635 5.290001 47 H 4.007619 4.731014 5.656737 5.990204 5.435516 48 H 2.667858 3.178202 3.938757 4.281079 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966562 4.925383 0.000000 35 H 2.796664 7.125225 4.720290 3.515151 0.000000 36 H 7.805773 8.861813 8.518083 5.285652 5.201921 37 H 9.093314 8.518683 9.255005 5.684074 6.805458 38 H 11.009707 9.277783 10.904872 7.065645 8.938843 39 H 9.467692 7.466554 9.520806 5.037307 8.088517 40 H 7.143587 6.520153 7.581368 2.783070 5.628324 41 H 3.371842 5.124881 4.128230 3.185749 4.516332 42 H 3.388286 7.773738 4.646213 6.937074 6.028485 43 H 2.134549 7.863586 3.942385 6.556769 4.534119 44 H 2.799702 5.165080 2.694311 3.631151 2.580015 45 H 4.099136 4.604478 3.798626 2.526105 3.094584 46 H 4.288498 7.319820 6.177235 2.624045 3.062932 47 H 4.442075 8.545882 6.759352 3.893949 2.514804 48 H 3.111717 7.776598 5.647134 3.725484 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304697 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866615 10.172119 7.449933 5.536350 42 H 11.070714 12.230990 13.937738 11.671648 9.565968 43 H 9.655844 11.097110 13.091937 11.581329 9.260928 44 H 5.955730 7.009135 8.973049 8.261387 6.070431 45 H 4.829073 5.474633 7.277601 6.601009 4.538314 46 H 5.804383 6.861021 8.438272 6.353409 4.009257 47 H 5.388510 6.968877 8.867529 7.527519 5.133035 48 H 6.710705 8.105459 9.918225 8.070862 5.680696 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506730 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522717 6.479644 6.126796 4.755431 4.377640 47 H 4.895994 6.910689 6.020165 4.915374 4.848562 48 H 3.518288 5.183629 4.622046 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923995182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000001 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3231 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000196 -0.000002948 -0.000001245 2 9 -0.000001005 -0.000001309 -0.000000279 3 9 0.000001044 0.000002897 0.000000895 4 8 0.000000414 0.000000854 0.000000284 5 7 -0.000002096 0.000000720 0.000000835 6 7 -0.000002058 0.000001433 0.000001238 7 7 -0.000002953 0.000002168 0.000001710 8 7 0.000000603 -0.000000901 -0.000000691 9 7 0.000001323 0.000001198 0.000000186 10 6 -0.000002573 0.000002240 0.000001599 11 6 -0.000002480 0.000001227 0.000001220 12 6 -0.000001387 -0.000000266 0.000000263 13 6 -0.000000109 -0.000000040 -0.000000005 14 6 0.000000538 -0.000001101 -0.000000554 15 6 0.000001803 -0.000000880 -0.000000888 16 6 0.000000301 -0.000001487 -0.000000867 17 6 0.000000134 -0.000002593 -0.000001113 18 6 0.000000381 -0.000001539 -0.000000573 19 6 0.000000964 0.000000897 -0.000000161 20 6 0.000000625 -0.000000901 -0.000000561 21 6 0.000000212 -0.000001428 -0.000000564 22 6 0.000000457 -0.000000889 -0.000000488 23 6 0.000001032 0.000000152 -0.000000085 24 6 0.000001341 0.000000699 -0.000000026 25 6 0.000001288 0.000000116 -0.000000290 26 6 0.000000010 0.000000406 0.000000065 27 6 0.000000406 0.000001502 0.000000564 28 6 0.000000563 0.000001820 0.000000617 29 6 0.000000068 0.000001192 0.000000440 30 6 -0.000000479 0.000000101 0.000000216 31 6 -0.000000366 -0.000000341 0.000000020 32 1 -0.000002807 0.000002933 0.000002009 33 1 -0.000002569 0.000000818 0.000001084 34 1 0.000000524 0.000000566 0.000000052 35 1 0.000000152 -0.000001775 -0.000000733 36 1 0.000000040 -0.000003294 -0.000001354 37 1 -0.000000269 -0.000002238 -0.000000858 38 1 0.000000045 -0.000001251 -0.000000566 39 1 0.000001811 0.000001540 0.000000112 40 1 0.000001514 0.000000542 -0.000000216 41 1 0.000000847 0.000002043 0.000000592 42 1 0.000000128 0.000001508 0.000000566 43 1 -0.000000828 -0.000000456 0.000000029 44 1 -0.000001835 -0.000000920 0.000000178 45 1 -0.000001477 -0.000000564 0.000000168 46 1 0.000002268 -0.000000200 -0.000000717 47 1 0.000002308 -0.000001622 -0.000001322 48 1 0.000001952 -0.000000629 -0.000000789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000060 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 1.86D-11 DEPred=-9.30D-12 R=-2.01D+00 Trust test=-2.01D+00 RLast= 4.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-7.34430989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 -0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23712 -0.00000 0.00000 0.00001 0.00001 1.23712 D6 -0.88268 0.00000 0.00000 0.00001 0.00001 -0.88267 D7 -2.98087 -0.00000 0.00000 0.00001 0.00001 -2.98087 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 -0.00000 0.00000 0.00000 0.00000 -3.07922 D13 0.07109 -0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57196 -0.00000 0.00000 0.00000 0.00000 -1.57195 D15 2.57304 -0.00000 0.00000 0.00000 0.00000 2.57305 D16 0.52041 0.00000 0.00000 0.00000 0.00000 0.52041 D17 1.49293 0.00000 0.00000 0.00000 0.00000 1.49293 D18 -0.64525 -0.00000 0.00000 -0.00000 -0.00000 -0.64526 D19 -2.69789 0.00000 0.00000 -0.00000 -0.00000 -2.69789 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00001 -0.00001 -3.12765 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14122 -0.00000 0.00000 -0.00000 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0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.520743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.947570 6.664985 2 9 0 -2.011441 10.803147 2.889701 3 9 0 2.350539 9.529344 -0.057308 4 8 0 1.107030 8.410698 4.442322 5 7 0 1.134118 11.170789 5.057473 6 7 0 2.182743 10.901548 5.860793 7 7 0 2.701565 12.555811 4.412613 8 7 0 -0.483074 7.355940 6.490678 9 7 0 3.712688 4.224849 12.039282 10 6 0 3.095436 11.756226 5.439161 11 6 0 1.462039 12.153126 4.199049 12 6 0 -0.086767 10.392977 5.137943 13 6 0 -0.044985 9.172827 4.182740 14 6 0 -1.330244 8.307981 4.366146 15 6 0 -1.303579 7.079394 3.446997 16 6 0 -1.463261 7.860871 5.798778 17 6 0 -2.194685 7.256012 8.035869 18 6 0 -0.875998 7.013159 7.769689 19 6 0 2.938072 4.698165 11.320436 20 6 0 0.107472 6.424419 8.696817 21 6 0 -0.142972 6.372005 10.074303 22 6 0 0.779621 5.803778 10.938391 23 6 0 1.975758 5.285673 10.427631 24 6 0 2.242373 5.340128 9.055286 25 6 0 1.310145 5.907445 8.199253 26 6 0 0.061129 9.664453 2.744143 27 6 0 1.175351 9.353122 1.965877 28 6 0 1.265925 9.842408 0.671866 29 6 0 0.286747 10.640925 0.103434 30 6 0 -0.829752 10.957557 0.870865 31 6 0 -0.920160 10.467481 2.162844 32 1 0 4.075890 11.809039 5.890731 33 1 0 0.774303 12.537267 3.458016 34 1 0 0.973665 7.975171 5.303825 35 1 0 -2.195492 8.928274 4.118785 36 1 0 -2.751194 7.051537 8.938436 37 1 0 -1.057044 6.792590 10.479369 38 1 0 0.584430 5.766335 12.004029 39 1 0 3.171339 4.937331 8.667812 40 1 0 1.505765 5.947112 7.133984 41 1 0 1.965646 8.736304 2.373699 42 1 0 0.400127 11.002525 -0.911412 43 1 0 -1.629013 11.578367 0.483630 44 1 0 -0.935063 11.038169 4.903729 45 1 0 -0.171288 10.052964 6.171621 46 1 0 -0.415660 6.478946 3.655598 47 1 0 -2.191453 6.465225 3.611229 48 1 0 -1.283113 7.386022 2.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828314 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660488 4.226027 4.800454 0.000000 5 N 5.455265 3.837830 5.507722 2.827941 0.000000 6 N 5.987633 5.140841 6.077419 3.061626 1.348120 7 N 7.641777 5.253905 5.409521 4.441327 2.188839 8 N 2.555507 5.214036 7.458497 2.799412 4.384343 9 N 9.343822 12.639402 13.278577 9.056743 10.180411 10 C 7.260412 5.786908 5.977043 4.017463 2.082112 11 C 6.583983 3.949924 5.078409 3.767092 1.345142 12 C 4.072443 2.987842 5.803185 2.416292 1.449838 13 C 4.022165 2.863013 4.882996 1.405475 2.479374 14 C 2.842634 2.978216 5.882758 2.440626 3.840142 15 C 3.723301 3.831185 5.624499 2.928152 5.027476 16 C 1.734116 4.173753 7.184888 2.957816 4.272174 17 C 1.716956 6.252902 9.556497 5.014798 5.939467 18 C 2.539531 6.282317 8.831965 4.117874 5.355612 19 C 8.188707 11.525874 12.374916 8.027706 9.185522 20 C 3.984514 7.575332 9.555450 4.800537 6.068515 21 C 4.696660 8.645502 10.901190 6.118659 7.058887 22 C 6.071682 9.877506 11.715504 7.007293 7.969673 23 C 6.755359 10.156803 11.317383 6.807672 8.011339 24 C 6.293534 9.271135 10.029985 5.656575 7.155931 25 C 4.977566 7.949350 9.075868 4.519078 6.132256 26 C 5.240827 2.369252 3.620467 2.355764 2.961732 27 C 6.417432 3.621003 2.346359 2.650587 3.586583 28 C 7.575751 4.072216 1.343909 4.036258 4.584268 29 C 7.801872 3.615422 2.349614 4.946991 5.053839 30 C 6.868970 2.344340 3.607707 4.795093 4.629248 31 C 5.549105 1.353472 4.062838 3.679113 3.618505 32 H 8.065785 6.861020 6.599471 4.739277 3.123412 33 H 6.731840 3.330244 4.887701 4.255366 2.134242 34 H 4.165469 4.768259 5.749172 0.974504 3.209114 35 H 2.834439 2.249370 6.202212 3.358453 4.122658 36 H 2.452821 7.156046 10.634408 6.078507 6.864821 37 H 4.417726 8.637042 11.407147 6.614184 7.305257 38 H 6.771092 10.732148 12.757556 8.027776 8.818443 39 H 7.120632 9.729109 9.893837 5.846402 7.486041 40 H 4.918534 7.346139 8.078411 3.670599 5.633545 41 H 6.582488 4.511687 2.585895 2.263281 3.717633 42 H 8.834331 4.505982 2.589182 5.989970 6.016198 43 H 7.291876 2.556637 4.508652 5.761188 5.359202 44 H 4.094692 2.295677 6.138698 3.359559 2.079119 45 H 3.531281 3.836657 6.740427 2.705848 2.048157 46 H 4.207421 4.672454 5.544588 2.582476 5.136191 47 H 3.481109 4.401201 6.593685 3.918618 5.940823 48 H 4.619266 3.528196 4.881582 3.307360 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480477 6.441967 0.000000 9 N 9.224574 11.339902 7.628575 0.000000 10 C 1.319566 1.359512 5.768357 10.033156 0.000000 11 C 2.201648 1.320678 5.661097 11.375072 2.088874 12 C 2.435536 3.602604 3.348215 10.005505 3.474997 13 C 3.281328 4.363595 2.969777 10.016378 4.256147 14 C 4.615370 5.856766 2.477441 10.048887 5.712127 15 C 5.708740 6.853082 3.164443 10.350783 6.722559 16 C 4.747937 6.427261 1.301709 8.885662 6.007065 17 C 6.097768 8.073978 2.308075 7.753213 7.414864 18 C 5.302769 7.402020 1.381215 6.860039 6.610623 19 C 8.298204 10.465015 6.488033 1.157928 9.188600 20 C 5.691615 7.916925 2.466481 5.385885 6.925924 21 C 6.609038 8.853563 3.731778 4.830893 7.807795 22 C 7.330622 9.584863 4.877064 3.508256 8.428296 23 C 7.241333 9.463728 5.082466 2.596092 8.246609 24 C 6.413870 8.592517 4.250738 3.508548 7.414201 25 C 5.583090 7.776597 2.869321 4.832097 6.709218 26 C 3.968018 4.256249 4.434176 11.372018 4.565705 27 C 4.310781 4.309648 5.216602 11.584936 4.639541 28 C 5.374690 4.839092 6.565067 12.913627 5.453156 29 C 6.067117 5.297845 7.223617 13.977395 6.132097 30 C 5.829035 5.250581 6.683871 13.809296 6.075715 31 C 4.846777 4.747576 5.348166 12.568920 5.340424 32 H 2.099629 2.152039 6.401108 9.770186 1.080738 33 H 3.229956 2.150799 6.133856 12.303192 3.150019 34 H 3.214929 4.976159 1.978423 8.181292 4.337811 35 H 5.108556 6.101354 3.321218 10.943632 6.142851 36 H 6.974110 8.972886 3.350902 7.706308 8.280224 37 H 6.979327 9.173188 4.068962 5.637106 8.202711 38 H 8.164826 10.402348 5.836390 3.487609 9.234795 39 H 6.665475 8.738915 4.893293 3.488195 7.545016 40 H 5.160015 7.246427 2.520739 5.647888 6.256619 41 H 4.110382 4.391741 4.985093 10.808741 4.448979 42 H 7.003619 6.004545 8.298709 14.987676 6.939923 43 H 6.625817 5.928424 7.431466 14.701737 6.849040 44 H 3.264253 3.971082 4.035035 10.905917 4.128827 45 H 2.521542 4.196622 2.733669 9.136829 3.756206 46 H 5.583367 6.871568 2.968391 9.613031 6.584723 47 H 6.623828 7.853603 3.464558 10.531394 7.699820 48 H 6.029620 6.830793 4.169442 11.308824 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547373 1.559964 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435068 2.956856 2.518792 1.506664 2.483360 17 C 7.216270 4.762546 4.810612 3.914175 4.677928 18 C 6.680954 4.355702 4.268600 3.669742 4.344292 19 C 10.414858 8.933294 8.936885 8.922524 9.254884 20 C 7.408297 5.334114 5.287143 4.936552 5.475460 21 C 8.397382 6.367026 6.524164 6.143344 6.765249 22 C 9.284323 7.446917 7.594030 7.342818 7.879588 23 C 9.285529 7.636711 7.628370 7.536948 7.918379 24 C 8.402910 6.804539 6.607820 6.599983 6.859426 25 C 7.418439 5.607404 5.350838 5.237073 5.548779 26 C 3.205121 2.506571 1.523982 2.531171 3.006486 27 C 3.592947 3.568787 2.536968 3.623757 3.675411 28 C 4.221244 4.698803 3.806976 4.768886 4.683797 29 C 4.521297 5.054431 4.348115 5.121328 5.137417 30 C 4.214084 4.367921 3.843129 4.414491 4.679863 31 C 3.558427 3.090519 2.553829 3.112258 3.643514 32 H 3.132476 4.460901 5.181550 6.618765 7.568359 33 H 1.081515 2.856848 3.537784 4.810476 5.840042 34 H 4.349063 2.645339 1.931025 2.509582 3.071818 35 H 4.876847 2.762382 2.165312 1.092980 2.159899 36 H 8.138755 5.719103 5.868567 4.950110 5.679108 37 H 8.632702 6.514219 6.807152 6.304168 7.042534 38 H 10.123192 8.306591 8.554116 8.274249 8.860671 39 H 8.657901 7.269064 6.957013 7.080244 7.202098 40 H 6.865156 5.126993 4.638955 4.612763 4.771619 41 H 3.906430 3.820734 2.739676 3.875074 3.819051 42 H 5.344937 6.099452 5.431051 6.173117 6.106497 43 H 4.867164 5.044432 4.688196 5.085137 5.397055 44 H 2.736019 1.091208 2.188964 2.810532 4.234355 45 H 3.312020 1.091441 2.178587 2.765481 4.189007 46 H 6.001451 4.198232 2.769887 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454998 2.421154 25 C 4.155711 3.758878 2.487238 3.722134 1.400448 26 C 3.861019 6.236317 5.758791 10.319574 6.777485 27 C 4.886739 7.252573 6.585415 10.596394 7.417764 28 C 6.136789 8.537788 7.935463 11.943674 8.799121 29 C 6.574814 8.974334 8.560615 12.967924 9.573782 30 C 5.854496 8.179350 7.946960 12.750295 9.092484 31 C 4.506594 6.813983 6.585666 11.490537 7.752109 32 H 6.802843 8.040634 7.145078 9.018916 7.253730 33 H 5.688105 7.593635 7.199291 11.311545 8.078157 34 H 2.489307 4.244962 3.229119 7.127220 3.829820 35 H 2.120823 4.259110 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601518 2.936602 37 H 4.818108 2.734900 2.724664 4.588569 2.160818 38 H 6.861870 5.068423 4.649415 2.673559 3.405615 39 H 6.185301 5.879612 4.636445 2.673580 3.405811 40 H 3.776290 4.027400 2.685773 4.597580 2.150696 41 H 4.924932 7.180515 6.337261 9.863887 6.984229 42 H 7.639951 10.041078 9.638726 13.993006 10.647196 43 H 6.488301 8.720037 8.631037 13.624676 9.850635 44 H 3.342952 5.069681 4.941449 9.816870 6.063093 45 H 2.571668 3.923328 3.505831 8.053092 4.429522 46 H 2.756883 4.791194 4.174091 8.553855 5.068583 47 H 2.695082 4.494752 4.395844 9.426898 5.581213 48 H 3.437678 5.711756 5.399163 10.229279 6.520977 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038229 9.086625 9.048508 7.955384 6.740429 27 C 8.739085 9.657145 9.422636 8.215983 7.123611 28 C 10.120994 11.043033 10.790860 9.565862 8.493966 29 C 10.854795 11.875909 11.752469 10.585772 9.433741 30 C 10.305446 11.423949 11.461803 10.391256 9.153582 31 C 8.942490 10.082143 10.175666 9.154076 7.887105 32 H 8.053720 8.509255 8.218778 7.431218 6.914292 33 H 9.089945 10.064588 10.129395 9.234905 8.168292 34 H 5.155044 6.041601 5.872902 4.756735 3.573823 35 H 6.798202 8.069746 8.394606 7.545759 6.169694 36 H 2.924856 4.245395 5.261184 5.279989 4.283669 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326793 9.130187 8.762007 7.500279 6.509163 42 H 11.934094 12.945610 12.796050 11.609982 10.478177 43 H 11.013425 12.183982 12.307539 11.286121 10.016428 44 H 7.009660 8.170443 8.489851 7.732993 6.498136 45 H 5.364810 6.456153 6.741698 6.029271 4.846779 46 H 6.425385 7.411048 7.280330 6.125249 4.893855 47 H 6.780582 7.934237 8.075911 7.110726 5.798472 48 H 7.825672 8.926511 8.915910 7.805333 6.523509 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533406 5.463436 6.245006 7.015333 7.070319 33 H 3.044881 3.539223 3.907248 3.884205 3.429552 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287370 8.326561 9.605332 10.008499 9.167040 37 H 8.326562 9.166212 10.530180 11.147891 10.474825 38 H 10.060550 10.676082 12.062203 12.863686 12.365114 39 H 8.192004 8.270375 9.572123 10.686459 10.632226 40 H 5.930962 6.198339 7.549161 8.540874 8.353794 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746508 3.990514 4.917607 4.969251 4.035044 45 H 3.457249 4.471186 5.688342 6.113787 5.417553 46 H 3.347466 3.694233 4.800340 5.516640 5.290006 47 H 4.007620 4.731014 5.656738 5.990206 5.435519 48 H 2.667860 3.178202 3.938758 4.281083 3.911017 31 32 33 34 35 31 C 0.000000 32 H 6.376318 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966569 4.925391 0.000000 35 H 2.796664 7.125225 4.720289 3.515150 0.000000 36 H 7.805767 8.861795 8.518061 5.285648 5.201921 37 H 9.093302 8.518648 9.254974 5.684060 6.805457 38 H 11.009700 9.277768 10.904858 7.065635 8.938843 39 H 9.467709 7.466643 9.520860 5.037325 8.088519 40 H 7.143605 6.520231 7.581420 2.783099 5.628327 41 H 3.371841 5.124875 4.128240 3.185747 4.516331 42 H 3.388286 7.773728 4.646218 6.937073 6.028485 43 H 2.134549 7.863579 3.942384 6.556770 4.534119 44 H 2.799706 5.165081 2.694311 3.631153 2.580014 45 H 4.099137 4.604478 3.798626 2.526107 3.094587 46 H 4.288502 7.319818 6.177241 2.624036 3.062932 47 H 4.442078 8.545880 6.759355 3.893943 2.514804 48 H 3.111722 7.776594 5.647139 3.725477 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304707 0.000000 38 H 4.709140 2.464189 0.000000 39 H 6.294402 4.960135 4.302289 0.000000 40 H 4.753683 4.298188 4.959725 2.479197 0.000000 41 H 8.257287 8.866598 10.172106 7.449949 5.536371 42 H 11.070711 12.230977 13.937728 11.671663 9.565984 43 H 9.655838 11.097098 13.091930 11.581345 9.260944 44 H 5.955705 7.009107 8.973035 8.261420 6.070465 45 H 4.829052 5.474604 7.277588 6.601047 4.538356 46 H 5.804391 6.861020 8.438264 6.353379 4.009226 47 H 5.388526 6.968888 8.867529 7.527485 5.132999 48 H 6.710714 8.105460 9.918220 8.070839 5.680674 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484835 5.966562 4.506734 0.000000 45 H 4.552395 7.169208 6.066717 1.778069 0.000000 46 H 3.522719 6.479649 6.126801 4.755431 4.377636 47 H 4.895994 6.910691 6.020168 4.915372 4.848562 48 H 3.518285 5.183633 4.622052 4.442282 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923091681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000003 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3147 2684. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2769. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1637 131. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000053 -0.000002950 -0.000001243 2 9 -0.000000921 -0.000001340 -0.000000227 3 9 0.000001066 0.000002875 0.000000883 4 8 0.000000440 0.000000829 0.000000163 5 7 -0.000001787 0.000000775 0.000000844 6 7 -0.000002057 0.000001293 0.000001019 7 7 -0.000002823 0.000002069 0.000001635 8 7 0.000000536 -0.000000897 -0.000000358 9 7 0.000001254 0.000001279 0.000000130 10 6 -0.000002744 0.000002345 0.000001813 11 6 -0.000002594 0.000001272 0.000001270 12 6 -0.000001567 -0.000000374 0.000000313 13 6 -0.000000068 0.000000134 -0.000000050 14 6 0.000000477 -0.000001184 -0.000000678 15 6 0.000001961 -0.000000818 -0.000000843 16 6 0.000000622 -0.000001571 -0.000000685 17 6 0.000000212 -0.000002669 -0.000001175 18 6 0.000000535 -0.000001503 -0.000000876 19 6 0.000001271 0.000000683 0.000000135 20 6 0.000000659 -0.000000952 -0.000000583 21 6 0.000000193 -0.000001440 -0.000000760 22 6 0.000000412 -0.000000932 -0.000000470 23 6 0.000000900 0.000000246 -0.000000303 24 6 0.000001440 0.000000713 0.000000015 25 6 0.000001007 0.000000271 -0.000000240 26 6 -0.000000109 0.000000391 0.000000334 27 6 0.000000612 0.000001482 0.000000323 28 6 0.000000438 0.000001859 0.000000703 29 6 0.000000094 0.000001156 0.000000476 30 6 -0.000000389 0.000000096 0.000000077 31 6 -0.000000592 -0.000000224 0.000000120 32 1 -0.000002815 0.000002940 0.000001972 33 1 -0.000002609 0.000000767 0.000001032 34 1 0.000000480 0.000000533 0.000000162 35 1 0.000000088 -0.000001688 -0.000000788 36 1 0.000000020 -0.000003272 -0.000001385 37 1 -0.000000286 -0.000002293 -0.000000876 38 1 0.000000052 -0.000001311 -0.000000545 39 1 0.000001822 0.000001608 0.000000153 40 1 0.000001525 0.000000599 -0.000000182 41 1 0.000000884 0.000002010 0.000000580 42 1 0.000000107 0.000001501 0.000000606 43 1 -0.000000782 -0.000000465 0.000000037 44 1 -0.000001864 -0.000000847 0.000000069 45 1 -0.000001450 -0.000000568 0.000000202 46 1 0.000002236 -0.000000202 -0.000000719 47 1 0.000002236 -0.000001644 -0.000001298 48 1 0.000001930 -0.000000585 -0.000000784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000060 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= 5.09D-11 DEPred=-1.52D-11 R=-3.35D+00 Trust test=-3.35D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-5.67474946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799755D-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 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -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 0.000113 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.136503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947551 6.664979 2 9 0 -2.011438 10.803155 2.889708 3 9 0 2.350529 9.529339 -0.057314 4 8 0 1.107025 8.410691 4.442317 5 7 0 1.134130 11.170779 5.057472 6 7 0 2.182753 10.901533 5.860793 7 7 0 2.701583 12.555794 4.412614 8 7 0 -0.483075 7.355946 6.490680 9 7 0 3.712696 4.224877 12.039290 10 6 0 3.095450 11.756207 5.439163 11 6 0 1.462056 12.153115 4.199049 12 6 0 -0.086761 10.392974 5.137943 13 6 0 -0.044986 9.172825 4.182740 14 6 0 -1.330248 8.307985 4.366147 15 6 0 -1.303592 7.079401 3.446994 16 6 0 -1.463263 7.860871 5.798778 17 6 0 -2.194692 7.255993 8.035863 18 6 0 -0.876002 7.013154 7.769687 19 6 0 2.938078 4.698187 11.320442 20 6 0 0.107470 6.424419 8.696817 21 6 0 -0.142985 6.371983 10.074300 22 6 0 0.779609 5.803763 10.938390 23 6 0 1.975761 5.285687 10.427635 24 6 0 2.242388 5.340165 9.055293 25 6 0 1.310158 5.907475 8.199258 26 6 0 0.061126 9.664452 2.744142 27 6 0 1.175345 9.353118 1.965873 28 6 0 1.265918 9.842406 0.671863 29 6 0 0.286742 10.640927 0.103434 30 6 0 -0.829754 10.957563 0.870869 31 6 0 -0.920161 10.467486 2.162848 32 1 0 4.075904 11.809016 5.890734 33 1 0 0.774323 12.537258 3.458014 34 1 0 0.973663 7.975168 5.303822 35 1 0 -2.195494 8.928283 4.118790 36 1 0 -2.751203 7.051510 8.938426 37 1 0 -1.057070 6.792546 10.479362 38 1 0 0.584409 5.766302 12.004025 39 1 0 3.171366 4.937391 8.667823 40 1 0 1.505788 5.947159 7.133992 41 1 0 1.965640 8.736297 2.373692 42 1 0 0.400121 11.002529 -0.911411 43 1 0 -1.629013 11.578376 0.483637 44 1 0 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6.252907 9.556498 5.014802 5.939480 18 C 2.539531 6.282317 8.831967 4.117875 5.355613 19 C 8.188708 11.525867 12.374918 8.027705 9.185504 20 C 3.984514 7.575329 9.555452 4.800537 6.068509 21 C 4.696659 8.645505 10.901198 6.118667 7.058897 22 C 6.071681 9.877507 11.715512 7.007299 7.969677 23 C 6.755360 10.156798 11.317384 6.807670 8.011324 24 C 6.293535 9.271124 10.029980 5.656565 7.155898 25 C 4.977567 7.949340 9.075862 4.519066 6.132225 26 C 5.240831 2.369252 3.620467 2.355763 2.961731 27 C 6.417435 3.621003 2.346359 2.650587 3.586582 28 C 7.575753 4.072216 1.343909 4.036259 4.584268 29 C 7.801875 3.615422 2.349614 4.946991 5.053840 30 C 6.868974 2.344341 3.607707 4.795093 4.629249 31 C 5.549110 1.353472 4.062838 3.679113 3.618505 32 H 8.065801 6.861023 6.599479 4.739279 3.123412 33 H 6.731860 3.330247 4.887692 4.255361 2.134242 34 H 4.165473 4.768258 5.749174 0.974504 3.209108 35 H 2.834439 2.249369 6.202213 3.358453 4.122658 36 H 2.452820 7.156052 10.634409 6.078511 6.864838 37 H 4.417725 8.637051 11.407161 6.614198 7.305285 38 H 6.771091 10.732152 12.757568 8.027786 8.818457 39 H 7.120633 9.729093 9.893825 5.846384 7.485993 40 H 4.918536 7.346123 8.078397 3.670574 5.633496 41 H 6.582490 4.511688 2.585894 2.263282 3.717632 42 H 8.834334 4.505982 2.589182 5.989970 6.016198 43 H 7.291881 2.556638 4.508652 5.761188 5.359204 44 H 4.094716 2.295674 6.138694 3.359559 2.079119 45 H 3.531301 3.836654 6.740427 2.705850 2.048157 46 H 4.207411 4.672451 5.544586 2.582477 5.136191 47 H 3.481090 4.401198 6.593685 3.918619 5.940823 48 H 4.619255 3.528191 4.881582 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480467 6.441959 0.000000 9 N 9.224549 11.339873 7.628576 0.000000 10 C 1.319566 1.359512 5.768348 10.033126 0.000000 11 C 2.201648 1.320678 5.661090 11.375049 2.088874 12 C 2.435536 3.602604 3.348209 10.005493 3.474997 13 C 3.281328 4.363595 2.969775 10.016375 4.256149 14 C 4.615370 5.856766 2.477443 10.048890 5.712128 15 C 5.708740 6.853082 3.164451 10.350797 6.722561 16 C 4.747937 6.427263 1.301709 8.885662 6.007066 17 C 6.097780 8.073991 2.308075 7.753214 7.414875 18 C 5.302768 7.402021 1.381215 6.860040 6.610622 19 C 8.298180 10.464990 6.488033 1.157928 9.188572 20 C 5.691606 7.916917 2.466481 5.385886 6.925915 21 C 6.609048 8.853574 3.731779 4.830894 7.807805 22 C 7.330625 9.584866 4.877065 3.508256 8.428298 23 C 7.241313 9.463707 5.082466 2.596092 8.246586 24 C 6.413829 8.592475 4.250737 3.508548 7.414156 25 C 5.583051 7.776560 2.869320 4.832098 6.709178 26 C 3.968020 4.256251 4.434175 11.372015 4.565709 27 C 4.310783 4.309649 5.216602 11.584936 4.639545 28 C 5.374694 4.839094 6.565067 12.913627 5.453162 29 C 6.067120 5.297849 7.223616 13.977393 6.132103 30 C 5.829038 5.250586 6.683870 13.809292 6.075720 31 C 4.846779 4.747580 5.348164 12.568916 5.340428 32 H 2.099629 2.152039 6.401098 9.770150 1.080738 33 H 3.229956 2.150800 6.133849 12.303171 3.150020 34 H 3.214923 4.976153 1.978422 8.181290 4.337806 35 H 5.108555 6.101355 3.321217 10.943631 6.142852 36 H 6.974125 8.972903 3.350902 7.706310 8.280240 37 H 6.979356 9.173218 4.068965 5.637106 8.202741 38 H 8.164840 10.402363 5.836391 3.487609 9.234809 39 H 6.665416 8.738854 4.893291 3.488195 7.544950 40 H 5.159956 7.246370 2.520736 5.647889 6.256558 41 H 4.110384 4.391740 4.985094 10.808742 4.448982 42 H 7.003622 6.004549 8.298708 14.987675 6.939930 43 H 6.625820 5.928430 7.431465 14.701733 6.849045 44 H 3.264253 3.971081 4.035033 10.905907 4.128826 45 H 2.521542 4.196621 2.733663 9.136817 3.756206 46 H 5.583369 6.871568 2.968401 9.613050 6.584725 47 H 6.623828 7.853603 3.464567 10.531412 7.699821 48 H 6.029622 6.830794 4.169449 11.308838 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827261 3.914045 2.551046 1.534591 0.000000 16 C 5.435070 2.956859 2.518793 1.506664 2.483360 17 C 7.216284 4.762559 4.810617 3.914175 4.677922 18 C 6.680955 4.355705 4.268601 3.669742 4.344294 19 C 10.414838 8.933284 8.936882 8.922526 9.254897 20 C 7.408291 5.334111 5.287143 4.936553 5.475467 21 C 8.397393 6.367036 6.524171 6.143346 6.765251 22 C 9.284327 7.446922 7.594034 7.342820 7.879593 23 C 9.285512 7.636702 7.628367 7.536950 7.918391 24 C 8.402876 6.804517 6.607810 6.599983 6.859441 25 C 7.418408 5.607383 5.350827 5.237073 5.548794 26 C 3.205121 2.506570 1.523981 2.531171 3.006484 27 C 3.592945 3.568786 2.536969 3.623757 3.675410 28 C 4.221242 4.698802 3.806976 4.768885 4.683795 29 C 4.521297 5.054430 4.348114 5.121328 5.137414 30 C 4.214086 4.367919 3.843129 4.414491 4.679859 31 C 3.558429 3.090517 2.553828 3.112257 3.643511 32 H 3.132476 4.460902 5.181552 6.618766 7.568361 33 H 1.081515 2.856847 3.537782 4.810476 5.840039 34 H 4.349057 2.645336 1.931025 2.509583 3.071823 35 H 4.876848 2.762381 2.165312 1.092980 2.159899 36 H 8.138773 5.719118 5.868572 4.950109 5.679100 37 H 8.632730 6.514242 6.807165 6.304172 7.042532 38 H 10.123206 8.306603 8.554125 8.274252 8.860674 39 H 8.657849 7.269032 6.956996 7.080243 7.202118 40 H 6.865107 5.126958 4.638935 4.612762 4.771640 41 H 3.906427 3.820734 2.739676 3.875075 3.819052 42 H 5.344937 6.099450 5.431050 6.173116 6.106494 43 H 4.867167 5.044431 4.688196 5.085136 5.397052 44 H 2.736018 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189008 46 H 6.001449 4.198233 2.769887 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236321 5.758792 10.319572 6.777485 27 C 4.886739 7.252576 6.585416 10.596394 7.417765 28 C 6.136789 8.537790 7.935464 11.943674 8.799121 29 C 6.574814 8.974336 8.560615 12.967922 9.573782 30 C 5.854496 8.179353 7.946961 12.750291 9.092483 31 C 4.506594 6.813987 6.585666 11.490533 7.752107 32 H 6.802843 8.040645 7.145077 9.018884 7.253720 33 H 5.688107 7.593649 7.199293 11.311527 8.078152 34 H 2.489308 4.244965 3.229120 7.127218 3.829820 35 H 2.120823 4.259109 4.328721 9.803625 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734896 2.724664 4.588569 2.160818 38 H 6.861871 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597581 2.150696 41 H 4.924932 7.180517 6.337263 9.863889 6.984231 42 H 7.639951 10.041080 9.638727 13.993005 10.647196 43 H 6.488301 8.720040 8.631037 13.624672 9.850634 44 H 3.342958 5.069698 4.941455 9.816861 6.063093 45 H 2.571671 3.923343 3.505835 8.053081 4.429520 46 H 2.756884 4.791189 4.174095 8.553873 5.068593 47 H 2.695081 4.494742 4.395845 9.426915 5.581220 48 H 3.437678 5.711750 5.399165 10.229293 6.520983 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086630 9.048506 7.955375 6.740419 27 C 8.739092 9.657152 9.422636 8.215975 7.123603 28 C 10.121001 11.043039 10.790860 9.565855 8.493958 29 C 10.854801 11.875914 11.752468 10.585765 9.433733 30 C 10.305452 11.423952 11.461800 10.391248 9.153574 31 C 8.942495 10.082146 10.175662 9.154067 7.887096 32 H 8.053730 8.509257 8.218752 7.431167 6.914248 33 H 9.089956 10.064592 10.129380 9.234874 8.168264 34 H 5.155052 6.041606 5.872900 4.756725 3.573812 35 H 6.798202 8.069747 8.394605 7.545758 6.169692 36 H 2.924853 4.245394 5.261185 5.279992 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326802 9.130195 8.762009 7.500273 6.509156 42 H 11.934101 12.945616 12.796049 11.609975 10.478170 43 H 11.013429 12.183985 12.307536 11.286112 10.016420 44 H 7.009672 8.170450 8.489844 7.732975 6.498118 45 H 5.364821 6.456158 6.741689 6.029249 4.846757 46 H 6.425390 7.411057 7.280346 6.125270 4.893875 47 H 6.780582 7.934241 8.075925 7.110748 5.798493 48 H 7.825675 8.926517 8.915922 7.805349 6.523522 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533410 5.463442 6.245013 7.015341 7.070325 33 H 3.044877 3.539216 3.907241 3.884200 3.429551 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022200 4.969739 5.021726 4.065983 36 H 7.287374 8.326564 9.605334 10.008502 9.167044 37 H 8.326574 9.166226 10.530193 11.147903 10.474836 38 H 10.060558 10.676092 12.062213 12.863695 12.365121 39 H 8.191989 8.270361 9.572110 10.686446 10.632212 40 H 5.930944 6.198323 7.549146 8.540859 8.353779 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917602 4.969246 4.035039 45 H 3.457249 4.471186 5.688341 6.113786 5.417551 46 H 3.347464 3.694231 4.800337 5.516636 5.290002 47 H 4.007619 4.731014 5.656737 5.990204 5.435516 48 H 2.667858 3.178202 3.938757 4.281080 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966564 4.925384 0.000000 35 H 2.796664 7.125225 4.720290 3.515151 0.000000 36 H 7.805771 8.861810 8.518079 5.285652 5.201921 37 H 9.093313 8.518680 9.255001 5.684072 6.805458 38 H 11.009706 9.277783 10.904871 7.065644 8.938843 39 H 9.467695 7.466568 9.520814 5.037309 8.088517 40 H 7.143589 6.520165 7.581376 2.783074 5.628324 41 H 3.371842 5.124880 4.128232 3.185749 4.516332 42 H 3.388286 7.773736 4.646213 6.937074 6.028485 43 H 2.134549 7.863585 3.942385 6.556769 4.534119 44 H 2.799702 5.165080 2.694310 3.631152 2.580015 45 H 4.099136 4.604478 3.798626 2.526105 3.094584 46 H 4.288498 7.319821 6.177236 2.624044 3.062932 47 H 4.442075 8.545882 6.759353 3.893949 2.514804 48 H 3.111718 7.776598 5.647134 3.725483 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866613 10.172118 7.449936 5.536353 42 H 11.070713 12.230988 13.937737 11.671650 9.565970 43 H 9.655842 11.097109 13.091936 11.581331 9.260930 44 H 5.955726 7.009132 8.973048 8.261392 6.070436 45 H 4.829070 5.474630 7.277600 6.601015 4.538320 46 H 5.804385 6.861021 8.438271 6.353404 4.009253 47 H 5.388513 6.968879 8.867529 7.527514 5.133030 48 H 6.710706 8.105459 9.918224 8.070858 5.680692 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506730 0.000000 45 H 4.552397 7.169207 6.066715 1.778070 0.000000 46 H 3.522718 6.479645 6.126797 4.755431 4.377639 47 H 4.895995 6.910689 6.020165 4.915373 4.848562 48 H 3.518288 5.183630 4.622047 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923812664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000002 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3304. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3502 705. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3304. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2262 859. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000194 -0.000002937 -0.000001241 2 9 -0.000001019 -0.000001309 -0.000000286 3 9 0.000001034 0.000002891 0.000000896 4 8 0.000000418 0.000000855 0.000000284 5 7 -0.000002143 0.000000751 0.000000821 6 7 -0.000002022 0.000001413 0.000001269 7 7 -0.000003005 0.000002178 0.000001729 8 7 0.000000613 -0.000000931 -0.000000679 9 7 0.000001270 0.000001227 0.000000142 10 6 -0.000002561 0.000002239 0.000001571 11 6 -0.000002429 0.000001226 0.000001190 12 6 -0.000001392 -0.000000266 0.000000267 13 6 -0.000000099 -0.000000081 0.000000020 14 6 0.000000551 -0.000001091 -0.000000546 15 6 0.000001795 -0.000000887 -0.000000891 16 6 0.000000278 -0.000001460 -0.000000871 17 6 0.000000159 -0.000002609 -0.000001121 18 6 0.000000387 -0.000001538 -0.000000538 19 6 0.000001258 0.000000720 0.000000100 20 6 0.000000623 -0.000000905 -0.000000538 21 6 0.000000216 -0.000001411 -0.000000641 22 6 0.000000245 -0.000000794 -0.000000431 23 6 0.000000909 0.000000226 -0.000000194 24 6 0.000001362 0.000000721 -0.000000262 25 6 0.000001237 0.000000132 -0.000000276 26 6 0.000000024 0.000000414 0.000000059 27 6 0.000000407 0.000001492 0.000000566 28 6 0.000000574 0.000001830 0.000000608 29 6 0.000000064 0.000001195 0.000000445 30 6 -0.000000481 0.000000101 0.000000222 31 6 -0.000000356 -0.000000320 -0.000000001 32 1 -0.000002809 0.000002929 0.000002011 33 1 -0.000002561 0.000000814 0.000001098 34 1 0.000000510 0.000000576 0.000000040 35 1 0.000000150 -0.000001780 -0.000000731 36 1 0.000000041 -0.000003294 -0.000001360 37 1 -0.000000248 -0.000002248 -0.000000849 38 1 0.000000065 -0.000001264 -0.000000526 39 1 0.000001849 0.000001517 0.000000128 40 1 0.000001529 0.000000533 -0.000000197 41 1 0.000000842 0.000002041 0.000000593 42 1 0.000000128 0.000001505 0.000000565 43 1 -0.000000830 -0.000000458 0.000000030 44 1 -0.000001834 -0.000000925 0.000000187 45 1 -0.000001480 -0.000000565 0.000000171 46 1 0.000002271 -0.000000197 -0.000000718 47 1 0.000002314 -0.000001620 -0.000001322 48 1 0.000001952 -0.000000633 -0.000000795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003294 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000063 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= -5.05D-11 DEPred=-1.14D-11 R= 4.44D+00 Trust test= 4.44D+00 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-8.03205819D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 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3.14121 D30 0.94811 0.00000 0.00000 0.00000 0.00000 0.94811 D31 3.07511 0.00000 0.00000 0.00000 0.00000 3.07512 D32 -1.09245 0.00000 0.00000 0.00000 0.00000 -1.09245 D33 3.06872 0.00000 0.00000 0.00001 0.00001 3.06873 D34 -1.08746 0.00000 0.00000 0.00001 0.00001 -1.08745 D35 1.02816 0.00000 0.00000 0.00001 0.00001 1.02817 D36 -1.10932 -0.00000 0.00000 0.00000 0.00000 -1.10931 D37 1.01769 -0.00000 0.00000 0.00000 0.00000 1.01769 D38 3.13331 -0.00000 0.00000 0.00000 0.00000 3.13331 D39 -1.00990 -0.00000 0.00000 0.00000 0.00000 -1.00989 D40 1.11317 0.00000 0.00000 0.00000 0.00000 1.11317 D41 -3.10525 -0.00000 0.00000 0.00000 0.00000 -3.10524 D42 -3.12554 -0.00000 0.00000 0.00000 0.00000 -3.12553 D43 -1.00247 0.00000 0.00000 0.00000 0.00000 -1.00247 D44 1.06230 -0.00000 0.00000 0.00000 0.00000 1.06230 D45 1.05325 -0.00000 0.00000 0.00000 0.00000 1.05325 D46 -3.10688 0.00000 0.00000 0.00000 0.00000 -3.10687 D47 -1.04210 -0.00000 0.00000 0.00000 0.00000 -1.04210 D48 -0.02084 -0.00000 0.00000 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0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.732958D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963033 7.947577 6.664987 2 9 0 -2.011441 10.803146 2.889701 3 9 0 2.350540 9.529344 -0.057308 4 8 0 1.107032 8.410700 4.442323 5 7 0 1.134116 11.170793 5.057472 6 7 0 2.182743 10.901554 5.860790 7 7 0 2.701557 12.555820 4.412612 8 7 0 -0.483074 7.355938 6.490678 9 7 0 3.712684 4.224839 12.039281 10 6 0 3.095433 11.756234 5.439158 11 6 0 1.462032 12.153132 4.199049 12 6 0 -0.086768 10.392977 5.137943 13 6 0 -0.044984 9.172827 4.182741 14 6 0 -1.330242 8.307980 4.366146 15 6 0 -1.303574 7.079393 3.446999 16 6 0 -1.463259 7.860872 5.798779 17 6 0 -2.194683 7.256018 8.035871 18 6 0 -0.875997 7.013160 7.769689 19 6 0 2.938069 4.698157 11.320435 20 6 0 0.107472 6.424417 8.696818 21 6 0 -0.142969 6.372009 10.074304 22 6 0 0.779622 5.803780 10.938392 23 6 0 1.975756 5.285668 10.427630 24 6 0 2.242368 5.340118 9.055285 25 6 0 1.310142 5.907437 8.199252 26 6 0 0.061130 9.664453 2.744143 27 6 0 1.175352 9.353122 1.965878 28 6 0 1.265926 9.842408 0.671866 29 6 0 0.286748 10.640924 0.103433 30 6 0 -0.829752 10.957555 0.870864 31 6 0 -0.920160 10.467480 2.162844 32 1 0 4.075887 11.809050 5.890726 33 1 0 0.774294 12.537272 3.458017 34 1 0 0.973667 7.975172 5.303825 35 1 0 -2.195490 8.928272 4.118783 36 1 0 -2.751192 7.051546 8.938439 37 1 0 -1.057039 6.792600 10.479370 38 1 0 0.584434 5.766340 12.004030 39 1 0 3.171331 4.937315 8.667810 40 1 0 1.505760 5.947100 7.133983 41 1 0 1.965648 8.736305 2.373700 42 1 0 0.400128 11.002523 -0.911413 43 1 0 -1.629013 11.578364 0.483629 44 1 0 -0.935065 11.038167 4.903730 45 1 0 -0.171287 10.052965 6.171622 46 1 0 -0.415655 6.478946 3.655601 47 1 0 -2.191448 6.465223 3.611230 48 1 0 -1.283108 7.386019 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828311 0.000000 3 F 8.713513 5.416116 0.000000 4 O 4.660487 4.226027 4.800454 0.000000 5 N 5.455259 3.837828 5.507723 2.827942 0.000000 6 N 5.987630 5.140839 6.077417 3.061626 1.348120 7 N 7.641772 5.253901 5.409524 4.441330 2.188839 8 N 2.555507 5.214037 7.458497 2.799413 4.384347 9 N 9.343822 12.639404 13.278580 9.056745 10.180420 10 C 7.260408 5.786905 5.977043 4.017464 2.082112 11 C 6.583976 3.949920 5.078413 3.767095 1.345142 12 C 4.072437 2.987841 5.803186 2.416292 1.449838 13 C 4.022163 2.863013 4.882997 1.405475 2.479374 14 C 2.842634 2.978217 5.882757 2.440626 3.840142 15 C 3.723305 3.831187 5.624498 2.928151 5.027476 16 C 1.734116 4.173753 7.184888 2.957816 4.272174 17 C 1.716956 6.252900 9.556496 5.014798 5.939464 18 C 2.539531 6.282317 8.831965 4.117874 5.355613 19 C 8.188707 11.525876 12.374918 8.027708 9.185531 20 C 3.984514 7.575332 9.555451 4.800538 6.068519 21 C 4.696660 8.645501 10.901189 6.118658 7.058887 22 C 6.071682 9.877506 11.715504 7.007292 7.969675 23 C 6.755359 10.156805 11.317384 6.807673 8.011346 24 C 6.293534 9.271137 10.029988 5.656579 7.155942 25 C 4.977566 7.949353 9.075871 4.519082 6.132266 26 C 5.240825 2.369253 3.620467 2.355764 2.961731 27 C 6.417431 3.621003 2.346359 2.650587 3.586583 28 C 7.575750 4.072216 1.343909 4.036259 4.584269 29 C 7.801870 3.615422 2.349614 4.946991 5.053839 30 C 6.868968 2.344340 3.607707 4.795093 4.629247 31 C 5.549102 1.353472 4.062838 3.679113 3.618503 32 H 8.065782 6.861017 6.599469 4.739278 3.123412 33 H 6.731832 3.330240 4.887708 4.255369 2.134242 34 H 4.165468 4.768260 5.749172 0.974504 3.209117 35 H 2.834438 2.249371 6.202211 3.358453 4.122658 36 H 2.452821 7.156044 10.634407 6.078507 6.864817 37 H 4.417726 8.637039 11.407145 6.614181 7.305253 38 H 6.771092 10.732147 12.757555 8.027774 8.818443 39 H 7.120632 9.729113 9.893842 5.846407 7.486056 40 H 4.918534 7.346143 8.078415 3.670605 5.633559 41 H 6.582487 4.511687 2.585895 2.263281 3.717635 42 H 8.834330 4.505982 2.589182 5.989970 6.016197 43 H 7.291873 2.556637 4.508652 5.761188 5.359200 44 H 4.094683 2.295677 6.138701 3.359559 2.079119 45 H 3.531276 3.836658 6.740427 2.705847 2.048157 46 H 4.207425 4.672455 5.544588 2.582476 5.136191 47 H 3.481114 4.401202 6.593684 3.918618 5.940824 48 H 4.619269 3.528198 4.881580 3.307359 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480482 6.441972 0.000000 9 N 9.224586 11.339917 7.628575 0.000000 10 C 1.319566 1.359512 5.768362 10.033172 0.000000 11 C 2.201648 1.320678 5.661101 11.375083 2.088874 12 C 2.435536 3.602604 3.348217 10.005510 3.474997 13 C 3.281327 4.363596 2.969778 10.016381 4.256147 14 C 4.615370 5.856766 2.477441 10.048888 5.712128 15 C 5.708740 6.853083 3.164441 10.350780 6.722559 16 C 4.747939 6.427262 1.301709 8.885662 6.007066 17 C 6.097767 8.073975 2.308075 7.753214 7.414863 18 C 5.302772 7.402023 1.381215 6.860040 6.610627 19 C 8.298215 10.465029 6.488033 1.157928 9.188615 20 C 5.691621 7.916931 2.466481 5.385885 6.925932 21 C 6.609040 8.853565 3.731777 4.830894 7.807798 22 C 7.330627 9.584868 4.877064 3.508256 8.428302 23 C 7.241343 9.463739 5.082466 2.596092 8.246622 24 C 6.413885 8.592533 4.250738 3.508548 7.414219 25 C 5.583103 7.776611 2.869321 4.832098 6.709234 26 C 3.968016 4.256248 4.434177 11.372020 4.565704 27 C 4.310779 4.309650 5.216602 11.584939 4.639540 28 C 5.374688 4.839093 6.565067 12.913630 5.453155 29 C 6.067114 5.297844 7.223617 13.977397 6.132094 30 C 5.829032 5.250578 6.683871 13.809298 6.075711 31 C 4.846775 4.747573 5.348167 12.568923 5.340421 32 H 2.099629 2.152039 6.401114 9.770204 1.080738 33 H 3.229956 2.150799 6.133859 12.303201 3.150019 34 H 3.214932 4.976164 1.978424 8.181294 4.337815 35 H 5.108557 6.101353 3.321218 10.943632 6.142851 36 H 6.974108 8.972882 3.350902 7.706308 8.280222 37 H 6.979325 9.173184 4.068962 5.637107 8.202708 38 H 8.164828 10.402350 5.836390 3.487610 9.234798 39 H 6.665494 8.738937 4.893293 3.488195 7.545039 40 H 5.160033 7.246446 2.520739 5.647889 6.256639 41 H 4.110381 4.391745 4.985094 10.808743 4.448980 42 H 7.003616 6.004543 8.298709 14.987678 6.939920 43 H 6.625814 5.928420 7.431466 14.701740 6.849036 44 H 3.264254 3.971081 4.035036 10.905921 4.128827 45 H 2.521542 4.196622 2.733671 9.136833 3.756207 46 H 5.583367 6.871570 2.968388 9.613026 6.584724 47 H 6.623828 7.853604 3.464555 10.531389 7.699820 48 H 6.029620 6.830793 4.169440 11.308820 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547373 1.559964 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435068 2.956855 2.518791 1.506664 2.483360 17 C 7.216266 4.762542 4.810611 3.914175 4.677929 18 C 6.680955 4.355701 4.268600 3.669741 4.344291 19 C 10.414868 8.933299 8.936888 8.922524 9.254881 20 C 7.408301 5.334115 5.287144 4.936552 5.475458 21 C 8.397383 6.367025 6.524163 6.143343 6.765247 22 C 9.284326 7.446917 7.594029 7.342817 7.879586 23 C 9.285537 7.636715 7.628371 7.536948 7.918376 24 C 8.402923 6.804545 6.607823 6.599982 6.859421 25 C 7.418450 5.607410 5.350841 5.237073 5.548775 26 C 3.205121 2.506572 1.523982 2.531171 3.006486 27 C 3.592950 3.568788 2.536968 3.623757 3.675410 28 C 4.221246 4.698803 3.806976 4.768885 4.683796 29 C 4.521297 5.054432 4.348115 5.121328 5.137417 30 C 4.214082 4.367921 3.843129 4.414491 4.679863 31 C 3.558425 3.090519 2.553829 3.112258 3.643515 32 H 3.132476 4.460901 5.181550 6.618766 7.568359 33 H 1.081515 2.856848 3.537786 4.810476 5.840043 34 H 4.349067 2.645340 1.931025 2.509581 3.071816 35 H 4.876846 2.762382 2.165312 1.092980 2.159899 36 H 8.138750 5.719098 5.868565 4.950110 5.679110 37 H 8.632697 6.514214 6.807149 6.304168 7.042534 38 H 10.123192 8.306590 8.554115 8.274248 8.860670 39 H 8.657918 7.269073 6.957017 7.080244 7.202093 40 H 6.865172 5.127002 4.638961 4.612763 4.771614 41 H 3.906435 3.820735 2.739676 3.875073 3.819050 42 H 5.344937 6.099452 5.431051 6.173116 6.106497 43 H 4.867161 5.044432 4.688196 5.085137 5.397056 44 H 2.736018 1.091208 2.188964 2.810531 4.234355 45 H 3.312020 1.091441 2.178587 2.765482 4.189007 46 H 6.001452 4.198232 2.769887 2.164881 1.091995 47 H 6.785703 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239788 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400448 26 C 3.861019 6.236316 5.758791 10.319577 6.777486 27 C 4.886738 7.252572 6.585415 10.596397 7.417765 28 C 6.136789 8.537787 7.935463 11.943676 8.799121 29 C 6.574813 8.974333 8.560615 12.967926 9.573783 30 C 5.854496 8.179348 7.946960 12.750297 9.092484 31 C 4.506594 6.813982 6.585665 11.490539 7.752109 32 H 6.802845 8.040634 7.145083 9.018933 7.253739 33 H 5.688104 7.593630 7.199291 11.311554 8.078160 34 H 2.489307 4.244961 3.229119 7.127222 3.829821 35 H 2.120823 4.259109 4.328721 9.803627 5.703624 36 H 3.488731 1.079879 2.209933 6.601518 2.936601 37 H 4.818107 2.734900 2.724664 4.588569 2.160818 38 H 6.861869 5.068423 4.649415 2.673559 3.405615 39 H 6.185301 5.879612 4.636445 2.673580 3.405811 40 H 3.776290 4.027399 2.685772 4.597581 2.150696 41 H 4.924932 7.180514 6.337261 9.863889 6.984230 42 H 7.639951 10.041077 9.638726 13.993008 10.647196 43 H 6.488300 8.720035 8.631036 13.624678 9.850635 44 H 3.342949 5.069675 4.941447 9.816874 6.063092 45 H 2.571668 3.923324 3.505831 8.053095 4.429524 46 H 2.756883 4.791195 4.174090 8.553851 5.068580 47 H 2.695082 4.494755 4.395843 9.426893 5.581210 48 H 3.437678 5.711757 5.399162 10.229276 6.520975 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038228 9.086625 9.048510 7.955387 6.740432 27 C 8.739084 9.657145 9.422637 8.215986 7.123614 28 C 10.120993 11.043033 10.790861 9.565865 8.493968 29 C 10.854794 11.875909 11.752470 10.585775 9.433743 30 C 10.305445 11.423949 11.461804 10.391259 9.153585 31 C 8.942489 10.082143 10.175667 9.154079 7.887107 32 H 8.053725 8.509263 8.218793 7.431238 6.914309 33 H 9.089944 10.064589 10.129402 9.234916 8.168302 34 H 5.155043 6.041601 5.872903 4.756738 3.573827 35 H 6.798202 8.069747 8.394606 7.545759 6.169694 36 H 2.924856 4.245395 5.261184 5.279989 4.283668 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326792 9.130187 8.762009 7.500282 6.509166 42 H 11.934093 12.945610 12.796052 11.609984 10.478179 43 H 11.013424 12.183982 12.307540 11.286124 10.016431 44 H 7.009657 8.170442 8.489854 7.732998 6.498140 45 H 5.364808 6.456152 6.741701 6.029276 4.846785 46 H 6.425383 7.411045 7.280326 6.125243 4.893850 47 H 6.780582 7.934235 8.075906 7.110719 5.798466 48 H 7.825671 8.926509 8.915907 7.805329 6.523505 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533404 5.463435 6.245003 7.015330 7.070315 33 H 3.044882 3.539228 3.907254 3.884207 3.429552 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022198 4.969737 5.021724 4.065982 36 H 7.287368 8.326560 9.605331 10.008498 9.167038 37 H 8.326559 9.166210 10.530178 11.147889 10.474822 38 H 10.060549 10.676081 12.062202 12.863685 12.365113 39 H 8.192009 8.270380 9.572127 10.686464 10.632230 40 H 5.930967 6.198344 7.549166 8.540878 8.353798 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746509 3.990515 4.917609 4.969253 4.035045 45 H 3.457249 4.471186 5.688342 6.113788 5.417554 46 H 3.347467 3.694233 4.800340 5.516640 5.290007 47 H 4.007620 4.731014 5.656737 5.990206 5.435519 48 H 2.667861 3.178201 3.938757 4.281083 3.911018 31 32 33 34 35 31 C 0.000000 32 H 6.376315 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966573 4.925395 0.000000 35 H 2.796664 7.125225 4.720287 3.515150 0.000000 36 H 7.805765 8.861794 8.518055 5.285648 5.201921 37 H 9.093299 8.518647 9.254968 5.684057 6.805456 38 H 11.009699 9.277773 10.904857 7.065634 8.938843 39 H 9.467714 7.466669 9.520875 5.037330 8.088520 40 H 7.143609 6.520253 7.581434 2.783106 5.628327 41 H 3.371841 5.124875 4.128246 3.185747 4.516330 42 H 3.388286 7.773724 4.646221 6.937073 6.028484 43 H 2.134549 7.863574 3.942381 6.556770 4.534118 44 H 2.799707 5.165081 2.694310 3.631153 2.580014 45 H 4.099138 4.604479 3.798625 2.526107 3.094588 46 H 4.288503 7.319819 6.177243 2.624033 3.062932 47 H 4.442079 8.545881 6.759355 3.893941 2.514804 48 H 3.111723 7.776594 5.647140 3.725475 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709140 2.464189 0.000000 39 H 6.294402 4.960136 4.302289 0.000000 40 H 4.753682 4.298188 4.959725 2.479197 0.000000 41 H 8.257287 8.866596 10.172104 7.449954 5.536376 42 H 11.070709 12.230974 13.937727 11.671667 9.565988 43 H 9.655836 11.097096 13.091929 11.581349 9.260947 44 H 5.955698 7.009101 8.973032 8.261428 6.070472 45 H 4.829047 5.474599 7.277586 6.601055 4.538365 46 H 5.804394 6.861019 8.438262 6.353372 4.009219 47 H 5.388529 6.968889 8.867528 7.527477 5.132990 48 H 6.710715 8.105460 9.918218 8.070834 5.680669 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484836 5.966564 4.506735 0.000000 45 H 4.552395 7.169209 6.066718 1.778069 0.000000 46 H 3.522718 6.479650 6.126802 4.755430 4.377635 47 H 4.895992 6.910691 6.020169 4.915372 4.848562 48 H 3.518284 5.183633 4.622053 4.442282 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358976 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921824603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000005 0.000010 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1883. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3025 2460. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000056 -0.000002961 -0.000001238 2 9 -0.000000914 -0.000001334 -0.000000223 3 9 0.000001073 0.000002881 0.000000882 4 8 0.000000436 0.000000830 0.000000164 5 7 -0.000001764 0.000000738 0.000000868 6 7 -0.000002096 0.000001327 0.000000981 7 7 -0.000002767 0.000002078 0.000001624 8 7 0.000000539 -0.000000867 -0.000000371 9 7 0.000001266 0.000001275 0.000000138 10 6 -0.000002749 0.000002333 0.000001827 11 6 -0.000002635 0.000001248 0.000001306 12 6 -0.000001543 -0.000000355 0.000000309 13 6 -0.000000078 0.000000156 -0.000000063 14 6 0.000000479 -0.000001184 -0.000000687 15 6 0.000001956 -0.000000816 -0.000000843 16 6 0.000000636 -0.000001595 -0.000000680 17 6 0.000000189 -0.000002658 -0.000001162 18 6 0.000000527 -0.000001502 -0.000000905 19 6 0.000001153 0.000000752 0.000000029 20 6 0.000000669 -0.000000958 -0.000000580 21 6 0.000000204 -0.000001454 -0.000000743 22 6 0.000000512 -0.000000981 -0.000000487 23 6 0.000000915 0.000000238 -0.000000284 24 6 0.000001440 0.000000700 0.000000125 25 6 0.000001019 0.000000268 -0.000000231 26 6 -0.000000110 0.000000391 0.000000325 27 6 0.000000598 0.000001489 0.000000334 28 6 0.000000433 0.000001847 0.000000706 29 6 0.000000099 0.000001158 0.000000469 30 6 -0.000000393 0.000000096 0.000000081 31 6 -0.000000587 -0.000000253 0.000000129 32 1 -0.000002809 0.000002943 0.000001971 33 1 -0.000002616 0.000000775 0.000001014 34 1 0.000000488 0.000000526 0.000000167 35 1 0.000000090 -0.000001687 -0.000000787 36 1 0.000000019 -0.000003272 -0.000001382 37 1 -0.000000297 -0.000002290 -0.000000875 38 1 0.000000054 -0.000001312 -0.000000564 39 1 0.000001807 0.000001618 0.000000159 40 1 0.000001523 0.000000603 -0.000000192 41 1 0.000000886 0.000002013 0.000000579 42 1 0.000000108 0.000001504 0.000000604 43 1 -0.000000783 -0.000000462 0.000000037 44 1 -0.000001869 -0.000000849 0.000000067 45 1 -0.000001450 -0.000000565 0.000000196 46 1 0.000002235 -0.000000202 -0.000000718 47 1 0.000002233 -0.000001645 -0.000001298 48 1 0.000001931 -0.000000585 -0.000000781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003272 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000064 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 2.27D-12 DEPred=-1.73D-11 R=-1.31D-01 Trust test=-1.31D-01 RLast= 6.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.67552864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09491 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 -0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 -0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 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0.00000 0.00000 -0.00745 D11 -3.14032 -0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 -0.00000 -0.00000 -3.07922 D13 0.07110 -0.00000 0.00000 -0.00001 -0.00001 0.07109 D14 -1.57195 -0.00000 0.00000 -0.00000 -0.00000 -1.57196 D15 2.57305 0.00000 0.00000 -0.00000 -0.00000 2.57304 D16 0.52041 -0.00000 0.00000 -0.00000 -0.00000 0.52041 D17 1.49293 -0.00000 0.00000 0.00000 0.00000 1.49293 D18 -0.64525 0.00000 0.00000 0.00000 0.00000 -0.64525 D19 -2.69789 -0.00000 0.00000 0.00000 0.00000 -2.69789 D20 -0.00318 -0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13163 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 -0.00000 0.00000 -0.00000 -0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13749 D26 -0.00670 0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12765 D28 0.01258 0.00000 0.00000 -0.00000 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0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.401198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963042 7.947555 6.664980 2 9 0 -2.011439 10.803153 2.889708 3 9 0 2.350531 9.529341 -0.057314 4 8 0 1.107026 8.410691 4.442318 5 7 0 1.134129 11.170781 5.057471 6 7 0 2.182752 10.901535 5.860792 7 7 0 2.701580 12.555798 4.412614 8 7 0 -0.483075 7.355945 6.490680 9 7 0 3.712694 4.224872 12.039290 10 6 0 3.095448 11.756211 5.439162 11 6 0 1.462053 12.153117 4.199048 12 6 0 -0.086761 10.392975 5.137942 13 6 0 -0.044986 9.172825 4.182740 14 6 0 -1.330247 8.307984 4.366147 15 6 0 -1.303590 7.079400 3.446995 16 6 0 -1.463263 7.860871 5.798778 17 6 0 -2.194691 7.255996 8.035864 18 6 0 -0.876001 7.013155 7.769687 19 6 0 2.938077 4.698183 11.320441 20 6 0 0.107470 6.424419 8.696818 21 6 0 -0.142984 6.371986 10.074300 22 6 0 0.779610 5.803764 10.938390 23 6 0 1.975761 5.285685 10.427634 24 6 0 2.242386 5.340159 9.055293 25 6 0 1.310156 5.907471 8.199258 26 6 0 0.061127 9.664452 2.744142 27 6 0 1.175346 9.353119 1.965874 28 6 0 1.265919 9.842407 0.671863 29 6 0 0.286743 10.640927 0.103434 30 6 0 -0.829754 10.957562 0.870868 31 6 0 -0.920161 10.467485 2.162848 32 1 0 4.075902 11.809021 5.890732 33 1 0 0.774319 12.537260 3.458014 34 1 0 0.973664 7.975168 5.303823 35 1 0 -2.195493 8.928282 4.118789 36 1 0 -2.751202 7.051516 8.938428 37 1 0 -1.057066 6.792551 10.479363 38 1 0 0.584411 5.766305 12.004026 39 1 0 3.171362 4.937382 8.667822 40 1 0 1.505785 5.947153 7.133992 41 1 0 1.965641 8.736298 2.373693 42 1 0 0.400121 11.002528 -0.911411 43 1 0 -1.629014 11.578375 0.483636 44 1 0 -0.935053 11.038172 4.903728 45 1 0 -0.171283 10.052963 6.171621 46 1 0 -0.415673 6.478947 3.655591 47 1 0 -2.191467 6.465234 3.611227 48 1 0 -1.283127 7.386031 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828320 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660491 4.226026 4.800454 0.000000 5 N 5.455280 3.837830 5.507720 2.827940 0.000000 6 N 5.987647 5.140842 6.077420 3.061627 1.348120 7 N 7.641793 5.253908 5.409522 4.441328 2.188839 8 N 2.555507 5.214033 7.458498 2.799411 4.384337 9 N 9.343823 12.639396 13.278580 9.056742 10.180395 10 C 7.260426 5.786910 5.977047 4.017464 2.082112 11 C 6.583999 3.949926 5.078407 3.767091 1.345142 12 C 4.072458 2.987840 5.803184 2.416293 1.449838 13 C 4.022171 2.863012 4.882996 1.405475 2.479373 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723292 3.831182 5.624499 2.928152 5.027475 16 C 1.734116 4.173753 7.184889 2.957816 4.272176 17 C 1.716956 6.252905 9.556498 5.014801 5.939478 18 C 2.539531 6.282317 8.831967 4.117875 5.355613 19 C 8.188708 11.525869 12.374919 8.027706 9.185508 20 C 3.984514 7.575329 9.555452 4.800538 6.068511 21 C 4.696659 8.645504 10.901197 6.118666 7.058897 22 C 6.071682 9.877507 11.715512 7.007299 7.969678 23 C 6.755360 10.156799 11.317385 6.807671 8.011327 24 C 6.293535 9.271125 10.029981 5.656567 7.155904 25 C 4.977567 7.949341 9.075863 4.519068 6.132230 26 C 5.240830 2.369252 3.620467 2.355763 2.961731 27 C 6.417435 3.621003 2.346359 2.650587 3.586581 28 C 7.575753 4.072216 1.343909 4.036259 4.584267 29 C 7.801874 3.615422 2.349614 4.946991 5.053839 30 C 6.868973 2.344341 3.607707 4.795093 4.629248 31 C 5.549109 1.353472 4.062838 3.679113 3.618505 32 H 8.065799 6.861023 6.599477 4.739279 3.123412 33 H 6.731856 3.330246 4.887694 4.255363 2.134242 34 H 4.165472 4.768258 5.749174 0.974504 3.209109 35 H 2.834439 2.249369 6.202213 3.358453 4.122658 36 H 2.452820 7.156050 10.634409 6.078511 6.864836 37 H 4.417725 8.637050 11.407160 6.614197 7.305282 38 H 6.771091 10.732151 12.757567 8.027785 8.818456 39 H 7.120633 9.729095 9.893828 5.846387 7.486001 40 H 4.918536 7.346125 8.078399 3.670578 5.633503 41 H 6.582490 4.511688 2.585894 2.263282 3.717631 42 H 8.834333 4.505982 2.589182 5.989970 6.016197 43 H 7.291879 2.556638 4.508652 5.761188 5.359203 44 H 4.094712 2.295674 6.138694 3.359559 2.079119 45 H 3.531298 3.836654 6.740427 2.705850 2.048157 46 H 4.207412 4.672451 5.544587 2.582477 5.136191 47 H 3.481093 4.401198 6.593685 3.918619 5.940823 48 H 4.619257 3.528191 4.881583 3.307361 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480470 6.441961 0.000000 9 N 9.224554 11.339880 7.628576 0.000000 10 C 1.319566 1.359512 5.768350 10.033133 0.000000 11 C 2.201648 1.320678 5.661092 11.375054 2.088874 12 C 2.435536 3.602604 3.348210 10.005496 3.474997 13 C 3.281328 4.363596 2.969776 10.016376 4.256149 14 C 4.615370 5.856766 2.477442 10.048890 5.712128 15 C 5.708740 6.853083 3.164450 10.350796 6.722561 16 C 4.747938 6.427263 1.301709 8.885663 6.007066 17 C 6.097778 8.073989 2.308075 7.753214 7.414874 18 C 5.302769 7.402021 1.381215 6.860040 6.610623 19 C 8.298185 10.464996 6.488033 1.157928 9.188579 20 C 5.691609 7.916919 2.466481 5.385886 6.925918 21 C 6.609049 8.853574 3.731779 4.830894 7.807806 22 C 7.330627 9.584868 4.877065 3.508256 8.428300 23 C 7.241318 9.463712 5.082466 2.596092 8.246591 24 C 6.413836 8.592483 4.250737 3.508548 7.414164 25 C 5.583058 7.776567 2.869320 4.832098 6.709185 26 C 3.968019 4.256251 4.434175 11.372016 4.565708 27 C 4.310782 4.309649 5.216602 11.584937 4.639544 28 C 5.374692 4.839094 6.565067 12.913628 5.453160 29 C 6.067119 5.297848 7.223617 13.977394 6.132102 30 C 5.829037 5.250585 6.683870 13.809294 6.075719 31 C 4.846778 4.747579 5.348164 12.568917 5.340427 32 H 2.099629 2.152039 6.401101 9.770158 1.080738 33 H 3.229956 2.150800 6.133851 12.303175 3.150019 34 H 3.214924 4.976155 1.978422 8.181291 4.337807 35 H 5.108555 6.101355 3.321218 10.943632 6.142852 36 H 6.974124 8.972901 3.350902 7.706310 8.280237 37 H 6.979354 9.173216 4.068964 5.637106 8.202739 38 H 8.164840 10.402363 5.836391 3.487609 9.234810 39 H 6.665425 8.738864 4.893291 3.488196 7.544961 40 H 5.159964 7.246379 2.520736 5.647889 6.256567 41 H 4.110383 4.391740 4.985095 10.808743 4.448981 42 H 7.003621 6.004548 8.298708 14.987676 6.939928 43 H 6.625819 5.928428 7.431465 14.701734 6.849044 44 H 3.264253 3.971080 4.035034 10.905909 4.128826 45 H 2.521542 4.196621 2.733664 9.136819 3.756206 46 H 5.583369 6.871569 2.968400 9.613047 6.584725 47 H 6.623828 7.853604 3.464566 10.531409 7.699821 48 H 6.029621 6.830794 4.169448 11.308836 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339696 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827261 3.914045 2.551046 1.534591 0.000000 16 C 5.435070 2.956858 2.518792 1.506664 2.483360 17 C 7.216281 4.762557 4.810616 3.914175 4.677923 18 C 6.680956 4.355704 4.268601 3.669742 4.344294 19 C 10.414842 8.933286 8.936883 8.922526 9.254896 20 C 7.408293 5.334112 5.287143 4.936553 5.475466 21 C 8.397393 6.367036 6.524170 6.143346 6.765251 22 C 9.284328 7.446922 7.594034 7.342820 7.879592 23 C 9.285516 7.636704 7.628368 7.536950 7.918389 24 C 8.402882 6.804521 6.607811 6.599983 6.859439 25 C 7.418413 5.607386 5.350829 5.237073 5.548792 26 C 3.205121 2.506570 1.523981 2.531171 3.006484 27 C 3.592946 3.568786 2.536969 3.623757 3.675411 28 C 4.221242 4.698801 3.806976 4.768885 4.683796 29 C 4.521297 5.054430 4.348114 5.121328 5.137415 30 C 4.214085 4.367919 3.843128 4.414491 4.679860 31 C 3.558428 3.090517 2.553828 3.112257 3.643511 32 H 3.132476 4.460902 5.181552 6.618766 7.568362 33 H 1.081515 2.856847 3.537782 4.810476 5.840039 34 H 4.349058 2.645336 1.931025 2.509583 3.071823 35 H 4.876848 2.762381 2.165312 1.092980 2.159899 36 H 8.138770 5.719115 5.868572 4.950109 5.679101 37 H 8.632728 6.514240 6.807164 6.304171 7.042532 38 H 10.123206 8.306602 8.554124 8.274252 8.860674 39 H 8.657858 7.269037 6.956999 7.080243 7.202115 40 H 6.865115 5.126963 4.638938 4.612762 4.771637 41 H 3.906428 3.820734 2.739676 3.875075 3.819052 42 H 5.344937 6.099450 5.431050 6.173116 6.106494 43 H 4.867167 5.044431 4.688196 5.085136 5.397052 44 H 2.736017 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765482 4.189008 46 H 6.001450 4.198233 2.769887 2.164881 1.091995 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702118 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236320 5.758792 10.319573 6.777485 27 C 4.886739 7.252575 6.585416 10.596395 7.417766 28 C 6.136789 8.537789 7.935465 11.943675 8.799122 29 C 6.574814 8.974336 8.560615 12.967923 9.573783 30 C 5.854496 8.179352 7.946961 12.750293 9.092483 31 C 4.506594 6.813986 6.585666 11.490534 7.752108 32 H 6.802844 8.040644 7.145078 9.018892 7.253723 33 H 5.688107 7.593646 7.199292 11.311531 8.078154 34 H 2.489308 4.244965 3.229120 7.127219 3.829821 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734897 2.724664 4.588569 2.160818 38 H 6.861871 5.068422 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597581 2.150696 41 H 4.924933 7.180517 6.337263 9.863890 6.984231 42 H 7.639951 10.041080 9.638727 13.993006 10.647196 43 H 6.488301 8.720039 8.631037 13.624673 9.850634 44 H 3.342957 5.069696 4.941454 9.816864 6.063093 45 H 2.571671 3.923341 3.505835 8.053083 4.429521 46 H 2.756884 4.791190 4.174095 8.553870 5.068591 47 H 2.695081 4.494744 4.395845 9.426913 5.581219 48 H 3.437678 5.711751 5.399165 10.229291 6.520982 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038234 9.086629 9.048507 7.955377 6.740421 27 C 8.739092 9.657152 9.422636 8.215977 7.123605 28 C 10.121001 11.043039 10.790860 9.565856 8.493960 29 C 10.854801 11.875914 11.752468 10.585766 9.433734 30 C 10.305451 11.423952 11.461801 10.391249 9.153575 31 C 8.942494 10.082146 10.175663 9.154068 7.887097 32 H 8.053731 8.509259 8.218758 7.431177 6.914256 33 H 9.089955 10.064592 10.129383 9.234879 8.168269 34 H 5.155051 6.041606 5.872901 4.756727 3.573814 35 H 6.798202 8.069747 8.394605 7.545758 6.169692 36 H 2.924853 4.245394 5.261185 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326802 9.130195 8.762009 7.500274 6.509157 42 H 11.934100 12.945615 12.796050 11.609976 10.478171 43 H 11.013429 12.183985 12.307536 11.286114 10.016421 44 H 7.009671 8.170449 8.489846 7.732978 6.498121 45 H 5.364821 6.456158 6.741691 6.029252 4.846760 46 H 6.425390 7.411056 7.280344 6.125267 4.893872 47 H 6.780582 7.934240 8.075923 7.110745 5.798491 48 H 7.825675 8.926516 8.915920 7.805347 6.523521 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533410 5.463441 6.245011 7.015339 7.070324 33 H 3.044877 3.539217 3.907242 3.884201 3.429551 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022200 4.969739 5.021725 4.065982 36 H 7.287373 8.326564 9.605333 10.008501 9.167043 37 H 8.326573 9.166225 10.530192 11.147902 10.474835 38 H 10.060558 10.676092 12.062213 12.863694 12.365120 39 H 8.191992 8.270364 9.572112 10.686449 10.632214 40 H 5.930947 6.198325 7.549149 8.540862 8.353781 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917602 4.969246 4.035039 45 H 3.457249 4.471186 5.688341 6.113786 5.417551 46 H 3.347464 3.694232 4.800338 5.516637 5.290003 47 H 4.007619 4.731014 5.656737 5.990204 5.435516 48 H 2.667859 3.178203 3.938757 4.281080 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966565 4.925386 0.000000 35 H 2.796664 7.125225 4.720289 3.515151 0.000000 36 H 7.805770 8.861808 8.518076 5.285651 5.201921 37 H 9.093311 8.518677 9.254998 5.684071 6.805458 38 H 11.009706 9.277784 10.904870 7.065643 8.938843 39 H 9.467697 7.466581 9.520821 5.037312 8.088517 40 H 7.143591 6.520176 7.581382 2.783077 5.628325 41 H 3.371842 5.124879 4.128233 3.185749 4.516332 42 H 3.388286 7.773735 4.646214 6.937074 6.028485 43 H 2.134549 7.863584 3.942384 6.556769 4.534118 44 H 2.799702 5.165080 2.694309 3.631152 2.580014 45 H 4.099136 4.604478 3.798625 2.526106 3.094585 46 H 4.288499 7.319821 6.177238 2.624043 3.062932 47 H 4.442075 8.545883 6.759353 3.893948 2.514804 48 H 3.111718 7.776598 5.647135 3.725482 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304699 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294406 4.960135 4.302288 0.000000 40 H 4.753688 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866612 10.172117 7.449938 5.536356 42 H 11.070712 12.230987 13.937737 11.671653 9.565972 43 H 9.655841 11.097107 13.091936 11.581333 9.260932 44 H 5.955722 7.009129 8.973047 8.261397 6.070440 45 H 4.829067 5.474627 7.277599 6.601020 4.538325 46 H 5.804386 6.861020 8.438270 6.353401 4.009249 47 H 5.388515 6.968880 8.867529 7.527510 5.133026 48 H 6.710707 8.105459 9.918223 8.070856 5.680690 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506730 0.000000 45 H 4.552396 7.169207 6.066715 1.778070 0.000000 46 H 3.522720 6.479646 6.126798 4.755431 4.377639 47 H 4.895995 6.910689 6.020165 4.915373 4.848563 48 H 3.518288 5.183630 4.622047 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923469552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000004 -0.000009 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2356 2240. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000179 -0.000002920 -0.000001233 2 9 -0.000001025 -0.000001315 -0.000000295 3 9 0.000001021 0.000002887 0.000000903 4 8 0.000000425 0.000000862 0.000000281 5 7 -0.000002142 0.000000763 0.000000834 6 7 -0.000002020 0.000001415 0.000001268 7 7 -0.000003024 0.000002200 0.000001743 8 7 0.000000615 -0.000000959 -0.000000687 9 7 0.000001331 0.000001184 0.000000200 10 6 -0.000002553 0.000002213 0.000001572 11 6 -0.000002436 0.000001207 0.000001161 12 6 -0.000001368 -0.000000248 0.000000265 13 6 -0.000000104 -0.000000117 0.000000043 14 6 0.000000557 -0.000001081 -0.000000552 15 6 0.000001789 -0.000000891 -0.000000890 16 6 0.000000291 -0.000001460 -0.000000838 17 6 0.000000141 -0.000002607 -0.000001121 18 6 0.000000388 -0.000001508 -0.000000592 19 6 0.000000904 0.000000941 -0.000000231 20 6 0.000000602 -0.000000893 -0.000000549 21 6 0.000000216 -0.000001415 -0.000000544 22 6 0.000000456 -0.000000882 -0.000000498 23 6 0.000001070 0.000000128 -0.000000053 24 6 0.000001325 0.000000700 -0.000000031 25 6 0.000001337 0.000000080 -0.000000291 26 6 0.000000028 0.000000409 0.000000066 27 6 0.000000427 0.000001481 0.000000556 28 6 0.000000582 0.000001845 0.000000589 29 6 0.000000061 0.000001191 0.000000454 30 6 -0.000000472 0.000000100 0.000000217 31 6 -0.000000378 -0.000000284 -0.000000016 32 1 -0.000002808 0.000002930 0.000002014 33 1 -0.000002558 0.000000821 0.000001102 34 1 0.000000501 0.000000577 0.000000038 35 1 0.000000146 -0.000001782 -0.000000731 36 1 0.000000038 -0.000003296 -0.000001351 37 1 -0.000000266 -0.000002230 -0.000000851 38 1 0.000000038 -0.000001240 -0.000000561 39 1 0.000001807 0.000001533 0.000000104 40 1 0.000001517 0.000000534 -0.000000215 41 1 0.000000841 0.000002036 0.000000597 42 1 0.000000127 0.000001500 0.000000568 43 1 -0.000000831 -0.000000461 0.000000032 44 1 -0.000001836 -0.000000930 0.000000191 45 1 -0.000001486 -0.000000571 0.000000173 46 1 0.000002275 -0.000000197 -0.000000717 47 1 0.000002319 -0.000001617 -0.000001322 48 1 0.000001954 -0.000000634 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000075 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= 3.18D-12 DEPred=-1.40D-11 R=-2.27D-01 Trust test=-2.27D-01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.13917380D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 -0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.525393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963029 7.947587 6.664991 2 9 0 -2.011441 10.803143 2.889699 3 9 0 2.350544 9.529344 -0.057306 4 8 0 1.107034 8.410703 4.442325 5 7 0 1.134111 11.170798 5.057471 6 7 0 2.182740 10.901561 5.860787 7 7 0 2.701547 12.555831 4.412610 8 7 0 -0.483073 7.355936 6.490678 9 7 0 3.712679 4.224825 12.039278 10 6 0 3.095427 11.756245 5.439155 11 6 0 1.462024 12.153139 4.199048 12 6 0 -0.086770 10.392978 5.137943 13 6 0 -0.044983 9.172828 4.182741 14 6 0 -1.330239 8.307978 4.366146 15 6 0 -1.303568 7.079390 3.447000 16 6 0 -1.463257 7.860872 5.798779 17 6 0 -2.194680 7.256027 8.035874 18 6 0 -0.875996 7.013162 7.769690 19 6 0 2.938065 4.698146 11.320433 20 6 0 0.107472 6.424416 8.696818 21 6 0 -0.142964 6.372016 10.074306 22 6 0 0.779626 5.803784 10.938393 23 6 0 1.975754 5.285660 10.427629 24 6 0 2.242362 5.340102 9.055282 25 6 0 1.310137 5.907424 8.199251 26 6 0 0.061131 9.664453 2.744143 27 6 0 1.175354 9.353123 1.965879 28 6 0 1.265929 9.842408 0.671867 29 6 0 0.286750 10.640922 0.103433 30 6 0 -0.829751 10.957552 0.870863 31 6 0 -0.920159 10.467478 2.162843 32 1 0 4.075882 11.809063 5.890722 33 1 0 0.774283 12.537277 3.458018 34 1 0 0.973668 7.975173 5.303826 35 1 0 -2.195488 8.928269 4.118781 36 1 0 -2.751188 7.051559 8.938443 37 1 0 -1.057029 6.792616 10.479373 38 1 0 0.584441 5.766351 12.004032 39 1 0 3.171320 4.937290 8.667806 40 1 0 1.505751 5.947081 7.133981 41 1 0 1.965651 8.736307 2.373702 42 1 0 0.400129 11.002520 -0.911413 43 1 0 -1.629013 11.578360 0.483627 44 1 0 -0.935069 11.038166 4.903730 45 1 0 -0.171288 10.052966 6.171622 46 1 0 -0.415648 6.478945 3.655605 47 1 0 -2.191441 6.465218 3.611231 48 1 0 -1.283101 7.386015 2.398826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828307 0.000000 3 F 8.713512 5.416116 0.000000 4 O 4.660486 4.226027 4.800454 0.000000 5 N 5.455251 3.837826 5.507724 2.827943 0.000000 6 N 5.987624 5.140838 6.077415 3.061626 1.348120 7 N 7.641764 5.253897 5.409526 4.441333 2.188839 8 N 2.555507 5.214038 7.458497 2.799415 4.384352 9 N 9.343821 12.639407 13.278580 9.056746 10.180431 10 C 7.260402 5.786902 5.977041 4.017465 2.082112 11 C 6.583967 3.949917 5.078417 3.767098 1.345142 12 C 4.072429 2.987841 5.803187 2.416292 1.449838 13 C 4.022160 2.863013 4.882997 1.405475 2.479374 14 C 2.842634 2.978217 5.882757 2.440626 3.840142 15 C 3.723310 3.831188 5.624498 2.928151 5.027476 16 C 1.734115 4.173753 7.184888 2.957816 4.272174 17 C 1.716956 6.252898 9.556495 5.014797 5.939459 18 C 2.539531 6.282317 8.831965 4.117874 5.355614 19 C 8.188707 11.525878 12.374918 8.027710 9.185541 20 C 3.984513 7.575333 9.555451 4.800539 6.068523 21 C 4.696660 8.645500 10.901186 6.118655 7.058885 22 C 6.071682 9.877506 11.715502 7.007291 7.969677 23 C 6.755359 10.156807 11.317385 6.807675 8.011355 24 C 6.293533 9.271142 10.029992 5.656584 7.155958 25 C 4.977566 7.949357 9.075874 4.519087 6.132281 26 C 5.240822 2.369253 3.620467 2.355764 2.961730 27 C 6.417429 3.621003 2.346359 2.650587 3.586584 28 C 7.575748 4.072216 1.343909 4.036259 4.584269 29 C 7.801868 3.615422 2.349614 4.946992 5.053838 30 C 6.868965 2.344340 3.607707 4.795093 4.629245 31 C 5.549099 1.353472 4.062838 3.679113 3.618502 32 H 8.065776 6.861014 6.599466 4.739279 3.123412 33 H 6.731822 3.330236 4.887715 4.255373 2.134242 34 H 4.165467 4.768260 5.749172 0.974504 3.209120 35 H 2.834438 2.249371 6.202210 3.358453 4.122658 36 H 2.452821 7.156041 10.634406 6.078505 6.864811 37 H 4.417727 8.637036 11.407140 6.614176 7.305245 38 H 6.771092 10.732145 12.757551 8.027771 8.818441 39 H 7.120631 9.729119 9.893847 5.846415 7.486078 40 H 4.918533 7.346149 8.078422 3.670616 5.633581 41 H 6.582486 4.511687 2.585895 2.263281 3.717636 42 H 8.834328 4.505982 2.589182 5.989970 6.016197 43 H 7.291870 2.556637 4.508652 5.761188 5.359199 44 H 4.094672 2.295677 6.138703 3.359559 2.079119 45 H 3.531268 3.836659 6.740427 2.705846 2.048157 46 H 4.207430 4.672457 5.544588 2.582475 5.136192 47 H 3.481122 4.401204 6.593683 3.918618 5.940824 48 H 4.619273 3.528200 4.881580 3.307359 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480489 6.441978 0.000000 9 N 9.224601 11.339934 7.628575 0.000000 10 C 1.319566 1.359512 5.768369 10.033190 0.000000 11 C 2.201648 1.320678 5.661106 11.375096 2.088874 12 C 2.435536 3.602603 3.348220 10.005516 3.474997 13 C 3.281327 4.363596 2.969780 10.016383 4.256147 14 C 4.615371 5.856766 2.477441 10.048887 5.712128 15 C 5.708739 6.853084 3.164437 10.350773 6.722560 16 C 4.747940 6.427262 1.301709 8.885661 6.007067 17 C 6.097764 8.073971 2.308075 7.753213 7.414860 18 C 5.302775 7.402025 1.381215 6.860039 6.610630 19 C 8.298229 10.465045 6.488032 1.157928 9.188632 20 C 5.691628 7.916938 2.466481 5.385885 6.925940 21 C 6.609040 8.853565 3.731777 4.830893 7.807799 22 C 7.330630 9.584871 4.877064 3.508256 8.428306 23 C 7.241356 9.463753 5.082465 2.596092 8.246636 24 C 6.413906 8.592555 4.250738 3.508548 7.414242 25 C 5.583122 7.776631 2.869322 4.832097 6.709255 26 C 3.968014 4.256248 4.434178 11.372022 4.565702 27 C 4.310777 4.309651 5.216603 11.584940 4.639539 28 C 5.374686 4.839094 6.565068 12.913631 5.453153 29 C 6.067111 5.297842 7.223618 13.977399 6.132091 30 C 5.829029 5.250575 6.683872 13.809301 6.075707 31 C 4.846772 4.747570 5.348168 12.568925 5.340418 32 H 2.099629 2.152039 6.401121 9.770226 1.080738 33 H 3.229956 2.150799 6.133862 12.303213 3.150019 34 H 3.214935 4.976169 1.978425 8.181296 4.337819 35 H 5.108557 6.101352 3.321218 10.943633 6.142851 36 H 6.974104 8.972875 3.350902 7.706307 8.280217 37 H 6.979317 9.173176 4.068961 5.637106 8.202701 38 H 8.164827 10.402349 5.836389 3.487609 9.234798 39 H 6.665521 8.738967 4.893293 3.488195 7.545071 40 H 5.160059 7.246472 2.520740 5.647888 6.256668 41 H 4.110379 4.391748 4.985094 10.808744 4.448980 42 H 7.003613 6.004542 8.298709 14.987680 6.939917 43 H 6.625811 5.928416 7.431467 14.701742 6.849032 44 H 3.264254 3.971081 4.035037 10.905926 4.128827 45 H 2.521543 4.196622 2.733675 9.136838 3.756207 46 H 5.583367 6.871572 2.968383 9.613018 6.584724 47 H 6.623828 7.853604 3.464551 10.531380 7.699821 48 H 6.029619 6.830794 4.169437 11.308814 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754988 2.547373 1.559964 0.000000 15 C 5.827263 3.914045 2.551046 1.534591 0.000000 16 C 5.435067 2.956854 2.518791 1.506664 2.483360 17 C 7.216261 4.762537 4.810609 3.914175 4.677932 18 C 6.680956 4.355701 4.268600 3.669741 4.344290 19 C 10.414880 8.933304 8.936889 8.922523 9.254875 20 C 7.408306 5.334117 5.287145 4.936552 5.475455 21 C 8.397381 6.367022 6.524161 6.143342 6.765246 22 C 9.284328 7.446917 7.594028 7.342816 7.879583 23 C 9.285548 7.636720 7.628373 7.536947 7.918371 24 C 8.402940 6.804555 6.607828 6.599982 6.859414 25 C 7.418466 5.607419 5.350846 5.237073 5.548769 26 C 3.205122 2.506572 1.523982 2.531171 3.006487 27 C 3.592953 3.568788 2.536968 3.623756 3.675410 28 C 4.221249 4.698804 3.806976 4.768885 4.683797 29 C 4.521298 5.054432 4.348115 5.121328 5.137418 30 C 4.214080 4.367921 3.843129 4.414491 4.679864 31 C 3.558423 3.090519 2.553829 3.112258 3.643516 32 H 3.132476 4.460901 5.181550 6.618766 7.568359 33 H 1.081515 2.856848 3.537787 4.810476 5.840045 34 H 4.349071 2.645341 1.931025 2.509580 3.071813 35 H 4.876845 2.762383 2.165312 1.092980 2.159899 36 H 8.138742 5.719092 5.868563 4.950110 5.679113 37 H 8.632688 6.514207 6.807145 6.304166 7.042534 38 H 10.123190 8.306587 8.554113 8.274247 8.860668 39 H 8.657942 7.269086 6.957024 7.080244 7.202085 40 H 6.865194 5.127016 4.638969 4.612763 4.771605 41 H 3.906439 3.820735 2.739676 3.875073 3.819049 42 H 5.344938 6.099453 5.431051 6.173116 6.106497 43 H 4.867159 5.044433 4.688196 5.085137 5.397057 44 H 2.736018 1.091208 2.188964 2.810530 4.234355 45 H 3.312020 1.091441 2.178587 2.765482 4.189007 46 H 6.001454 4.198231 2.769887 2.164881 1.091995 47 H 6.785703 4.710391 3.502150 2.169638 1.092015 48 H 5.788089 4.239788 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608793 5.702116 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715929 3.024271 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454998 2.421154 25 C 4.155711 3.758877 2.487238 3.722134 1.400448 26 C 3.861019 6.236314 5.758791 10.319578 6.777487 27 C 4.886738 7.252571 6.585414 10.596398 7.417765 28 C 6.136788 8.537786 7.935463 11.943677 8.799121 29 C 6.574813 8.974332 8.560614 12.967927 9.573783 30 C 5.854495 8.179347 7.946960 12.750299 9.092485 31 C 4.506593 6.813980 6.585665 11.490541 7.752110 32 H 6.802847 8.040632 7.145087 9.018953 7.253749 33 H 5.688103 7.593623 7.199291 11.311565 8.078164 34 H 2.489307 4.244960 3.229119 7.127223 3.829822 35 H 2.120823 4.259109 4.328722 9.803627 5.703624 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818107 2.734901 2.724664 4.588569 2.160818 38 H 6.861869 5.068424 4.649415 2.673559 3.405615 39 H 6.185301 5.879611 4.636445 2.673579 3.405811 40 H 3.776290 4.027398 2.685772 4.597580 2.150696 41 H 4.924931 7.180514 6.337261 9.863890 6.984230 42 H 7.639951 10.041076 9.638726 13.993009 10.647197 43 H 6.488300 8.720033 8.631036 13.624680 9.850636 44 H 3.342947 5.069667 4.941445 9.816878 6.063093 45 H 2.571667 3.923318 3.505830 8.053101 4.429526 46 H 2.756883 4.791198 4.174088 8.553843 5.068576 47 H 2.695082 4.494759 4.395842 9.426886 5.581206 48 H 3.437678 5.711759 5.399161 10.229270 6.520972 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038226 9.086624 9.048512 7.955392 6.740436 27 C 8.739082 9.657143 9.422638 8.215990 7.123618 28 C 10.120991 11.043031 10.790862 9.565869 8.493972 29 C 10.854792 11.875908 11.752472 10.585779 9.433747 30 C 10.305444 11.423948 11.461806 10.391263 9.153588 31 C 8.942487 10.082142 10.175669 9.154084 7.887112 32 H 8.053726 8.509269 8.218811 7.431265 6.914332 33 H 9.089942 10.064590 10.129411 9.234931 8.168315 34 H 5.155041 6.041599 5.872905 4.756743 3.573832 35 H 6.798202 8.069747 8.394607 7.545760 6.169695 36 H 2.924857 4.245396 5.261183 5.279988 4.283667 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150513 40 H 3.397697 3.875738 3.392123 2.145325 1.083807 41 H 8.326789 9.130185 8.762009 7.500286 6.509170 42 H 11.934091 12.945609 12.796053 11.609988 10.478183 43 H 11.013422 12.183981 12.307542 11.286128 10.016435 44 H 7.009653 8.170440 8.489857 7.733007 6.498147 45 H 5.364805 6.456152 6.741706 6.029286 4.846794 46 H 6.425380 7.411041 7.280319 6.125235 4.893842 47 H 6.780581 7.934232 8.075900 7.110709 5.798457 48 H 7.825669 8.926506 8.915902 7.805323 6.523499 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533402 5.463433 6.245000 7.015325 7.070310 33 H 3.044885 3.539234 3.907259 3.884211 3.429552 34 H 3.199745 3.616810 5.002703 5.884060 5.638978 35 H 2.742978 4.022197 4.969736 5.021724 4.065981 36 H 7.287366 8.326559 9.605329 10.008496 9.167036 37 H 8.326555 9.166205 10.530173 11.147885 10.474818 38 H 10.060546 10.676078 12.062199 12.863682 12.365111 39 H 8.192016 8.270386 9.572134 10.686470 10.632236 40 H 5.930974 6.198352 7.549172 8.540884 8.353804 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746510 3.990517 4.917611 4.969255 4.035047 45 H 3.457249 4.471186 5.688342 6.113788 5.417554 46 H 3.347468 3.694233 4.800341 5.516641 5.290009 47 H 4.007621 4.731013 5.656737 5.990206 5.435520 48 H 2.667861 3.178201 3.938757 4.281083 3.911020 31 32 33 34 35 31 C 0.000000 32 H 6.376312 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966577 4.925399 0.000000 35 H 2.796663 7.125225 4.720286 3.515150 0.000000 36 H 7.805763 8.861790 8.518046 5.285646 5.201921 37 H 9.093295 8.518640 9.254959 5.684053 6.805456 38 H 11.009697 9.277774 10.904854 7.065631 8.938843 39 H 9.467720 7.466705 9.520897 5.037337 8.088521 40 H 7.143615 6.520284 7.581453 2.783116 5.628328 41 H 3.371841 5.124874 4.128253 3.185747 4.516329 42 H 3.388286 7.773719 4.646224 6.937073 6.028483 43 H 2.134549 7.863570 3.942380 6.556770 4.534118 44 H 2.799708 5.165081 2.694309 3.631154 2.580013 45 H 4.099138 4.604479 3.798625 2.526107 3.094590 46 H 4.288504 7.319819 6.177246 2.624030 3.062932 47 H 4.442080 8.545881 6.759356 3.893939 2.514804 48 H 3.111725 7.776593 5.647143 3.725472 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304710 0.000000 38 H 4.709141 2.464189 0.000000 39 H 6.294400 4.960136 4.302289 0.000000 40 H 4.753681 4.298188 4.959725 2.479197 0.000000 41 H 8.257286 8.866591 10.172101 7.449960 5.536384 42 H 11.070708 12.230970 13.937725 11.671673 9.565993 43 H 9.655834 11.097092 13.091927 11.581355 9.260953 44 H 5.955689 7.009092 8.973028 8.261440 6.070483 45 H 4.829040 5.474591 7.277582 6.601068 4.538379 46 H 5.804397 6.861019 8.438258 6.353361 4.009208 47 H 5.388535 6.968892 8.867527 7.527464 5.132978 48 H 6.710718 8.105460 9.918216 8.070826 5.680662 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484838 5.966566 4.506737 0.000000 45 H 4.552394 7.169209 6.066719 1.778069 0.000000 46 H 3.522718 6.479651 6.126804 4.755430 4.377634 47 H 4.895992 6.910691 6.020170 4.915371 4.848562 48 H 3.518282 5.183634 4.622055 4.442283 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358976 0.0722490 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920921642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000008 0.000012 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000044 -0.000002972 -0.000001252 2 9 -0.000000901 -0.000001334 -0.000000213 3 9 0.000001086 0.000002884 0.000000877 4 8 0.000000427 0.000000824 0.000000167 5 7 -0.000001732 0.000000736 0.000000852 6 7 -0.000002100 0.000001312 0.000000978 7 7 -0.000002753 0.000002044 0.000001597 8 7 0.000000521 -0.000000842 -0.000000345 9 7 0.000001249 0.000001290 0.000000118 10 6 -0.000002763 0.000002359 0.000001852 11 6 -0.000002643 0.000001280 0.000001322 12 6 -0.000001575 -0.000000386 0.000000313 13 6 -0.000000068 0.000000204 -0.000000096 14 6 0.000000458 -0.000001202 -0.000000685 15 6 0.000001979 -0.000000807 -0.000000840 16 6 0.000000640 -0.000001599 -0.000000709 17 6 0.000000207 -0.000002657 -0.000001161 18 6 0.000000535 -0.000001529 -0.000000882 19 6 0.000001314 0.000000650 0.000000185 20 6 0.000000673 -0.000000960 -0.000000587 21 6 0.000000189 -0.000001449 -0.000000778 22 6 0.000000424 -0.000000943 -0.000000467 23 6 0.000000869 0.000000264 -0.000000319 24 6 0.000001454 0.000000710 0.000000028 25 6 0.000000964 0.000000301 -0.000000240 26 6 -0.000000126 0.000000389 0.000000339 27 6 0.000000598 0.000001501 0.000000324 28 6 0.000000420 0.000001835 0.000000728 29 6 0.000000099 0.000001157 0.000000466 30 6 -0.000000393 0.000000096 0.000000073 31 6 -0.000000589 -0.000000272 0.000000152 32 1 -0.000002811 0.000002943 0.000001965 33 1 -0.000002617 0.000000763 0.000001014 34 1 0.000000501 0.000000521 0.000000176 35 1 0.000000090 -0.000001681 -0.000000790 36 1 0.000000023 -0.000003268 -0.000001386 37 1 -0.000000289 -0.000002298 -0.000000883 38 1 0.000000057 -0.000001319 -0.000000550 39 1 0.000001822 0.000001616 0.000000159 40 1 0.000001519 0.000000607 -0.000000184 41 1 0.000000889 0.000002015 0.000000575 42 1 0.000000107 0.000001508 0.000000604 43 1 -0.000000778 -0.000000460 0.000000035 44 1 -0.000001864 -0.000000837 0.000000054 45 1 -0.000001443 -0.000000563 0.000000199 46 1 0.000002226 -0.000000203 -0.000000719 47 1 0.000002222 -0.000001648 -0.000001296 48 1 0.000001927 -0.000000578 -0.000000772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003268 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000075 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= 5.18D-11 DEPred=-2.53D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-9.05790743D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 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1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 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0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.946084D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963040 7.947560 6.664982 2 9 0 -2.011439 10.803151 2.889707 3 9 0 2.350533 9.529343 -0.057312 4 8 0 1.107027 8.410693 4.442318 5 7 0 1.134127 11.170783 5.057470 6 7 0 2.182751 10.901539 5.860791 7 7 0 2.701576 12.555802 4.412613 8 7 0 -0.483075 7.355944 6.490680 9 7 0 3.712692 4.224865 12.039288 10 6 0 3.095445 11.756216 5.439161 11 6 0 1.462049 12.153120 4.199048 12 6 0 -0.086763 10.392975 5.137942 13 6 0 -0.044985 9.172826 4.182740 14 6 0 -1.330246 8.307983 4.366147 15 6 0 -1.303587 7.079399 3.446996 16 6 0 -1.463262 7.860871 5.798779 17 6 0 -2.194689 7.256001 8.035866 18 6 0 -0.876000 7.013156 7.769688 19 6 0 2.938075 4.698177 11.320440 20 6 0 0.107471 6.424419 8.696818 21 6 0 -0.142981 6.371989 10.074301 22 6 0 0.779612 5.803766 10.938391 23 6 0 1.975760 5.285681 10.427634 24 6 0 2.242383 5.340152 9.055291 25 6 0 1.310154 5.907464 8.199257 26 6 0 0.061127 9.664452 2.744142 27 6 0 1.175347 9.353120 1.965875 28 6 0 1.265921 9.842408 0.671864 29 6 0 0.286743 10.640926 0.103434 30 6 0 -0.829754 10.957560 0.870867 31 6 0 -0.920161 10.467483 2.162847 32 1 0 4.075899 11.809027 5.890732 33 1 0 0.774315 12.537261 3.458014 34 1 0 0.973664 7.975169 5.303823 35 1 0 -2.195493 8.928280 4.118788 36 1 0 -2.751199 7.051523 8.938431 37 1 0 -1.057062 6.792559 10.479365 38 1 0 0.584415 5.766311 12.004027 39 1 0 3.171356 4.937370 8.667820 40 1 0 1.505781 5.947143 7.133990 41 1 0 1.965643 8.736300 2.373694 42 1 0 0.400122 11.002527 -0.911411 43 1 0 -1.629014 11.578372 0.483635 44 1 0 -0.935055 11.038171 4.903727 45 1 0 -0.171284 10.052964 6.171621 46 1 0 -0.415670 6.478947 3.655593 47 1 0 -2.191464 6.465232 3.611228 48 1 0 -1.283124 7.386029 2.398822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828318 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660490 4.226026 4.800454 0.000000 5 N 5.455276 3.837830 5.507719 2.827940 0.000000 6 N 5.987643 5.140842 6.077419 3.061627 1.348120 7 N 7.641789 5.253907 5.409522 4.441329 2.188839 8 N 2.555507 5.214034 7.458499 2.799412 4.384339 9 N 9.343822 12.639398 13.278580 9.056743 10.180400 10 C 7.260422 5.786909 5.977046 4.017465 2.082112 11 C 6.583994 3.949926 5.078407 3.767092 1.345142 12 C 4.072454 2.987840 5.803184 2.416292 1.449838 13 C 4.022169 2.863012 4.882996 1.405475 2.479373 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723294 3.831183 5.624500 2.928152 5.027475 16 C 1.734116 4.173753 7.184889 2.957816 4.272175 17 C 1.716956 6.252904 9.556498 5.014800 5.939475 18 C 2.539531 6.282317 8.831967 4.117875 5.355613 19 C 8.188708 11.525870 12.374919 8.027706 9.185513 20 C 3.984514 7.575330 9.555453 4.800538 6.068512 21 C 4.696659 8.645503 10.901196 6.118665 7.058896 22 C 6.071682 9.877507 11.715511 7.007298 7.969678 23 C 6.755360 10.156800 11.317386 6.807672 8.011331 24 C 6.293535 9.271127 10.029983 5.656569 7.155911 25 C 4.977567 7.949343 9.075865 4.519071 6.132237 26 C 5.240829 2.369252 3.620467 2.355763 2.961731 27 C 6.417434 3.621003 2.346359 2.650587 3.586581 28 C 7.575752 4.072216 1.343909 4.036259 4.584266 29 C 7.801873 3.615422 2.349614 4.946991 5.053838 30 C 6.868972 2.344341 3.607707 4.795093 4.629248 31 C 5.549107 1.353472 4.062838 3.679113 3.618504 32 H 8.065795 6.861022 6.599475 4.739280 3.123412 33 H 6.731851 3.330246 4.887695 4.255364 2.134242 34 H 4.165472 4.768258 5.749174 0.974504 3.209110 35 H 2.834439 2.249369 6.202213 3.358453 4.122658 36 H 2.452820 7.156048 10.634409 6.078510 6.864832 37 H 4.417725 8.637048 11.407158 6.614194 7.305278 38 H 6.771092 10.732150 12.757566 8.027784 8.818455 39 H 7.120633 9.729098 9.893831 5.846391 7.486011 40 H 4.918535 7.346128 8.078403 3.670583 5.633513 41 H 6.582490 4.511688 2.585894 2.263282 3.717631 42 H 8.834332 4.505982 2.589182 5.989970 6.016197 43 H 7.291877 2.556638 4.508652 5.761188 5.359203 44 H 4.094707 2.295674 6.138694 3.359559 2.079119 45 H 3.531293 3.836654 6.740427 2.705850 2.048157 46 H 4.207415 4.672452 5.544589 2.582477 5.136191 47 H 3.481097 4.401198 6.593686 3.918619 5.940823 48 H 4.619259 3.528192 4.881583 3.307361 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480472 6.441963 0.000000 9 N 9.224561 11.339887 7.628575 0.000000 10 C 1.319566 1.359512 5.768352 10.033140 0.000000 11 C 2.201648 1.320678 5.661094 11.375060 2.088874 12 C 2.435536 3.602604 3.348212 10.005499 3.474997 13 C 3.281328 4.363596 2.969776 10.016377 4.256149 14 C 4.615370 5.856767 2.477442 10.048889 5.712128 15 C 5.708740 6.853083 3.164448 10.350793 6.722561 16 C 4.747938 6.427263 1.301709 8.885662 6.007066 17 C 6.097776 8.073986 2.308075 7.753214 7.414871 18 C 5.302769 7.402022 1.381215 6.860040 6.610623 19 C 8.298191 10.465002 6.488033 1.157928 9.188586 20 C 5.691611 7.916922 2.466481 5.385886 6.925920 21 C 6.609048 8.853573 3.731778 4.830894 7.807805 22 C 7.330627 9.584868 4.877065 3.508256 8.428301 23 C 7.241323 9.463717 5.082466 2.596092 8.246598 24 C 6.413845 8.592493 4.250737 3.508548 7.414175 25 C 5.583066 7.776575 2.869320 4.832098 6.709194 26 C 3.968018 4.256251 4.434175 11.372017 4.565708 27 C 4.310781 4.309649 5.216603 11.584937 4.639543 28 C 5.374691 4.839093 6.565068 12.913629 5.453159 29 C 6.067118 5.297848 7.223617 13.977395 6.132101 30 C 5.829036 5.250584 6.683870 13.809295 6.075718 31 C 4.846778 4.747579 5.348165 12.568918 5.340427 32 H 2.099629 2.152039 6.401104 9.770168 1.080738 33 H 3.229956 2.150800 6.133852 12.303181 3.150020 34 H 3.214925 4.976157 1.978423 8.181292 4.337809 35 H 5.108555 6.101355 3.321218 10.943632 6.142852 36 H 6.974120 8.972896 3.350902 7.706310 8.280234 37 H 6.979349 9.173211 4.068964 5.637106 8.202734 38 H 8.164838 10.402361 5.836391 3.487609 9.234808 39 H 6.665437 8.738878 4.893291 3.488195 7.544975 40 H 5.159976 7.246391 2.520736 5.647889 6.256580 41 H 4.110381 4.391740 4.985095 10.808743 4.448981 42 H 7.003620 6.004548 8.298709 14.987676 6.939927 43 H 6.625818 5.928428 7.431465 14.701735 6.849043 44 H 3.264253 3.971080 4.035035 10.905912 4.128826 45 H 2.521542 4.196621 2.733666 9.136823 3.756206 46 H 5.583369 6.871570 2.968398 9.613043 6.584726 47 H 6.623828 7.853604 3.464564 10.531406 7.699822 48 H 6.029620 6.830794 4.169446 11.308833 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547373 1.559964 0.000000 15 C 5.827261 3.914045 2.551046 1.534591 0.000000 16 C 5.435070 2.956857 2.518792 1.506664 2.483360 17 C 7.216278 4.762554 4.810615 3.914175 4.677924 18 C 6.680956 4.355704 4.268601 3.669742 4.344293 19 C 10.414847 8.933289 8.936884 8.922526 9.254893 20 C 7.408295 5.334113 5.287143 4.936553 5.475465 21 C 8.397392 6.367034 6.524169 6.143346 6.765250 22 C 9.284328 7.446922 7.594034 7.342819 7.879591 23 C 9.285521 7.636707 7.628369 7.536950 7.918387 24 C 8.402890 6.804526 6.607814 6.599983 6.859436 25 C 7.418420 5.607391 5.350832 5.237073 5.548789 26 C 3.205121 2.506570 1.523981 2.531171 3.006485 27 C 3.592946 3.568786 2.536969 3.623757 3.675411 28 C 4.221243 4.698801 3.806976 4.768886 4.683796 29 C 4.521297 5.054429 4.348114 5.121328 5.137415 30 C 4.214085 4.367919 3.843128 4.414491 4.679860 31 C 3.558428 3.090517 2.553828 3.112257 3.643511 32 H 3.132476 4.460902 5.181552 6.618767 7.568362 33 H 1.081515 2.856847 3.537783 4.810476 5.840040 34 H 4.349060 2.645337 1.931025 2.509583 3.071822 35 H 4.876848 2.762381 2.165312 1.092980 2.159899 36 H 8.138765 5.719112 5.868570 4.950109 5.679103 37 H 8.632723 6.514236 6.807162 6.304171 7.042532 38 H 10.123204 8.306601 8.554123 8.274251 8.860673 39 H 8.657869 7.269044 6.957002 7.080243 7.202111 40 H 6.865125 5.126970 4.638942 4.612762 4.771633 41 H 3.906428 3.820734 2.739676 3.875075 3.819053 42 H 5.344937 6.099450 5.431050 6.173116 6.106495 43 H 4.867166 5.044431 4.688196 5.085136 5.397052 44 H 2.736017 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765482 4.189008 46 H 6.001451 4.198233 2.769887 2.164881 1.091995 47 H 6.785702 4.710391 3.502150 2.169638 1.092015 48 H 5.788087 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236319 5.758792 10.319574 6.777485 27 C 4.886739 7.252575 6.585416 10.596396 7.417766 28 C 6.136789 8.537789 7.935465 11.943676 8.799122 29 C 6.574814 8.974335 8.560615 12.967924 9.573783 30 C 5.854496 8.179351 7.946961 12.750293 9.092484 31 C 4.506594 6.813985 6.585666 11.490535 7.752108 32 H 6.802844 8.040641 7.145079 9.018900 7.253726 33 H 5.688106 7.593643 7.199292 11.311536 8.078155 34 H 2.489308 4.244964 3.229120 7.127220 3.829821 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734897 2.724664 4.588569 2.160818 38 H 6.861870 5.068422 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597581 2.150696 41 H 4.924933 7.180517 6.337263 9.863890 6.984232 42 H 7.639951 10.041079 9.638727 13.993007 10.647196 43 H 6.488300 8.720038 8.631037 13.624674 9.850634 44 H 3.342956 5.069692 4.941454 9.816866 6.063094 45 H 2.571671 3.923337 3.505834 8.053086 4.429522 46 H 2.756884 4.791191 4.174094 8.553867 5.068589 47 H 2.695082 4.494747 4.395845 9.426909 5.581218 48 H 3.437678 5.711752 5.399165 10.229288 6.520981 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038234 9.086629 9.048508 7.955379 6.740423 27 C 8.739091 9.657151 9.422637 8.215979 7.123607 28 C 10.121000 11.043039 10.790861 9.565858 8.493962 29 C 10.854800 11.875914 11.752469 10.585768 9.433736 30 C 10.305450 11.423952 11.461802 10.391251 9.153577 31 C 8.942493 10.082146 10.175664 9.154070 7.887099 32 H 8.053731 8.509261 8.218766 7.431189 6.914266 33 H 9.089954 10.064592 10.129387 9.234886 8.168275 34 H 5.155050 6.041605 5.872902 4.756729 3.573816 35 H 6.798203 8.069747 8.394606 7.545758 6.169693 36 H 2.924854 4.245394 5.261185 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326801 9.130194 8.762010 7.500277 6.509160 42 H 11.934099 12.945615 12.796051 11.609978 10.478173 43 H 11.013428 12.183984 12.307537 11.286116 10.016423 44 H 7.009670 8.170449 8.489849 7.732983 6.498125 45 H 5.364819 6.456158 6.741693 6.029257 4.846765 46 H 6.425388 7.411054 7.280341 6.125263 4.893868 47 H 6.780582 7.934239 8.075920 7.110741 5.798487 48 H 7.825674 8.926515 8.915918 7.805344 6.523518 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533409 5.463440 6.245010 7.015338 7.070323 33 H 3.044878 3.539218 3.907243 3.884201 3.429551 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022200 4.969739 5.021725 4.065982 36 H 7.287372 8.326563 9.605333 10.008500 9.167041 37 H 8.326571 9.166223 10.530190 11.147900 10.474833 38 H 10.060556 10.676090 12.062211 12.863693 12.365119 39 H 8.191995 8.270367 9.572115 10.686451 10.632217 40 H 5.930950 6.198329 7.549152 8.540865 8.353784 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917602 4.969246 4.035039 45 H 3.457249 4.471186 5.688341 6.113786 5.417552 46 H 3.347465 3.694233 4.800339 5.516638 5.290004 47 H 4.007619 4.731015 5.656738 5.990204 5.435516 48 H 2.667859 3.178203 3.938758 4.281080 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966567 4.925387 0.000000 35 H 2.796663 7.125225 4.720289 3.515151 0.000000 36 H 7.805768 8.861805 8.518071 5.285651 5.201921 37 H 9.093310 8.518672 9.254993 5.684069 6.805458 38 H 11.009705 9.277783 10.904869 7.065642 8.938843 39 H 9.467700 7.466598 9.520831 5.037315 8.088517 40 H 7.143594 6.520190 7.581391 2.783082 5.628325 41 H 3.371842 5.124878 4.128234 3.185749 4.516333 42 H 3.388286 7.773733 4.646214 6.937074 6.028485 43 H 2.134549 7.863583 3.942384 6.556769 4.534118 44 H 2.799702 5.165080 2.694309 3.631153 2.580014 45 H 4.099136 4.604478 3.798625 2.526106 3.094585 46 H 4.288500 7.319822 6.177239 2.624042 3.062932 47 H 4.442075 8.545883 6.759353 3.893947 2.514804 48 H 3.111718 7.776597 5.647136 3.725481 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709137 2.464189 0.000000 39 H 6.294405 4.960135 4.302288 0.000000 40 H 4.753687 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866609 10.172115 7.449941 5.536360 42 H 11.070711 12.230985 13.937735 11.671655 9.565975 43 H 9.655839 11.097106 13.091935 11.581336 9.260934 44 H 5.955718 7.009126 8.973046 8.261403 6.070446 45 H 4.829063 5.474623 7.277598 6.601027 4.538333 46 H 5.804387 6.861020 8.438268 6.353395 4.009244 47 H 5.388518 6.968882 8.867529 7.527505 5.133020 48 H 6.710709 8.105460 9.918222 8.070852 5.680686 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966557 4.506730 0.000000 45 H 4.552396 7.169207 6.066715 1.778070 0.000000 46 H 3.522721 6.479647 6.126799 4.755431 4.377639 47 H 4.895996 6.910689 6.020165 4.915373 4.848563 48 H 3.518288 5.183631 4.622048 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923332235 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000006 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2908. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2216 1096. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2908. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000209 -0.000002918 -0.000001237 2 9 -0.000001040 -0.000001314 -0.000000297 3 9 0.000001017 0.000002882 0.000000902 4 8 0.000000429 0.000000854 0.000000285 5 7 -0.000002213 0.000000801 0.000000790 6 7 -0.000001952 0.000001380 0.000001336 7 7 -0.000003099 0.000002185 0.000001765 8 7 0.000000627 -0.000000984 -0.000000711 9 7 0.000001266 0.000001219 0.000000143 10 6 -0.000002538 0.000002235 0.000001526 11 6 -0.000002354 0.000001243 0.000001130 12 6 -0.000001402 -0.000000273 0.000000266 13 6 -0.000000100 -0.000000149 0.000000061 14 6 0.000000569 -0.000001076 -0.000000524 15 6 0.000001778 -0.000000895 -0.000000891 16 6 0.000000239 -0.000001418 -0.000000867 17 6 0.000000160 -0.000002616 -0.000001135 18 6 0.000000381 -0.000001518 -0.000000497 19 6 0.000001277 0.000000716 0.000000107 20 6 0.000000613 -0.000000897 -0.000000531 21 6 0.000000220 -0.000001397 -0.000000634 22 6 0.000000198 -0.000000764 -0.000000424 23 6 0.000000909 0.000000224 -0.000000193 24 6 0.000001351 0.000000724 -0.000000321 25 6 0.000001270 0.000000104 -0.000000276 26 6 0.000000036 0.000000418 0.000000054 27 6 0.000000420 0.000001475 0.000000567 28 6 0.000000590 0.000001852 0.000000584 29 6 0.000000057 0.000001195 0.000000452 30 6 -0.000000476 0.000000100 0.000000228 31 6 -0.000000351 -0.000000277 -0.000000035 32 1 -0.000002815 0.000002923 0.000002017 33 1 -0.000002548 0.000000812 0.000001122 34 1 0.000000494 0.000000590 0.000000022 35 1 0.000000150 -0.000001790 -0.000000727 36 1 0.000000041 -0.000003296 -0.000001358 37 1 -0.000000240 -0.000002241 -0.000000841 38 1 0.000000066 -0.000001256 -0.000000514 39 1 0.000001854 0.000001502 0.000000124 40 1 0.000001533 0.000000522 -0.000000195 41 1 0.000000836 0.000002036 0.000000597 42 1 0.000000126 0.000001498 0.000000567 43 1 -0.000000834 -0.000000463 0.000000032 44 1 -0.000001830 -0.000000931 0.000000201 45 1 -0.000001483 -0.000000566 0.000000176 46 1 0.000002277 -0.000000196 -0.000000719 47 1 0.000002326 -0.000001614 -0.000001324 48 1 0.000001955 -0.000000640 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000390 RMS 0.000000083 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -5.91D-12 DEPred=-1.95D-11 R= 3.04D-01 Trust test= 3.04D-01 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-1.36829681D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003213 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 -0.00000 0.00000 -0.00000 -0.00000 2.08661 A61 2.09371 0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 -0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 -0.00000 0.00000 -0.00000 -0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 -0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 0.00000 0.00000 0.00001 0.00001 3.12095 D3 0.00718 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 -0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23712 -0.00000 0.00000 0.00001 0.00001 1.23713 D6 -0.88268 0.00000 0.00000 0.00001 0.00001 -0.88267 D7 -2.98087 -0.00000 0.00000 0.00001 0.00001 -2.98086 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 -0.00000 0.00000 0.00000 0.00000 -3.07922 D13 0.07109 -0.00000 0.00000 0.00001 0.00001 0.07110 D14 -1.57196 0.00000 0.00000 0.00001 0.00001 -1.57195 D15 2.57305 -0.00000 0.00000 0.00000 0.00000 2.57305 D16 0.52041 0.00000 0.00000 0.00001 0.00001 0.52041 D17 1.49293 0.00000 0.00000 0.00000 0.00000 1.49294 D18 -0.64525 -0.00000 0.00000 0.00000 0.00000 -0.64525 D19 -2.69789 0.00000 0.00000 0.00000 0.00000 -2.69789 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 -0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13749 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00001 -0.00001 -3.12766 D28 0.01258 -0.00000 0.00000 0.00000 0.00000 0.01258 D29 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D30 0.94811 0.00000 0.00000 0.00001 0.00001 0.94812 D31 3.07511 0.00000 0.00000 0.00001 0.00001 3.07512 D32 -1.09245 0.00000 0.00000 0.00001 0.00001 -1.09245 D33 3.06872 0.00000 0.00000 0.00001 0.00001 3.06873 D34 -1.08746 0.00000 0.00000 0.00001 0.00001 -1.08745 D35 1.02816 0.00000 0.00000 0.00001 0.00001 1.02817 D36 -1.10931 -0.00000 0.00000 0.00001 0.00001 -1.10931 D37 1.01769 -0.00000 0.00000 0.00001 0.00001 1.01770 D38 3.13331 -0.00000 0.00000 0.00001 0.00001 3.13332 D39 -1.00990 -0.00000 0.00000 0.00000 0.00000 -1.00989 D40 1.11317 0.00000 0.00000 0.00000 0.00000 1.11317 D41 -3.10525 -0.00000 0.00000 0.00000 0.00000 -3.10524 D42 -3.12554 -0.00000 0.00000 0.00001 0.00001 -3.12553 D43 -1.00247 0.00000 0.00000 0.00000 0.00000 -1.00247 D44 1.06230 -0.00000 0.00000 0.00000 0.00000 1.06230 D45 1.05325 -0.00000 0.00000 0.00000 0.00000 1.05325 D46 -3.10687 0.00000 0.00000 0.00000 0.00000 -3.10687 D47 -1.04210 -0.00000 0.00000 0.00000 0.00000 -1.04210 D48 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D49 -3.13083 -0.00000 0.00000 0.00000 0.00000 -3.13083 D50 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 D51 -1.06186 0.00000 0.00000 0.00000 0.00000 -1.06186 D52 -2.12298 -0.00000 0.00000 0.00000 0.00000 -2.12297 D53 1.05022 -0.00000 0.00000 0.00000 0.00000 1.05022 D54 1.01285 -0.00000 0.00000 -0.00000 -0.00000 1.01285 D55 3.10672 -0.00000 0.00000 -0.00000 -0.00000 3.10672 D56 -1.08299 -0.00000 0.00000 0.00000 0.00000 -1.08299 D57 -1.11987 0.00000 0.00000 0.00000 0.00000 -1.11987 D58 0.97400 0.00000 0.00000 0.00000 0.00000 0.97400 D59 3.06747 0.00000 0.00000 0.00000 0.00000 3.06748 D60 3.09461 -0.00000 0.00000 0.00000 0.00000 3.09461 D61 -1.09471 -0.00000 0.00000 -0.00000 -0.00000 -1.09471 D62 0.99877 -0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.35105 -0.00000 0.00000 -0.00003 -0.00003 2.35102 D64 -0.81290 -0.00000 0.00000 -0.00002 -0.00002 -0.81293 D65 -1.79299 -0.00000 0.00000 -0.00003 -0.00003 -1.79302 D66 1.32624 -0.00000 0.00000 -0.00003 -0.00003 1.32622 D67 0.28804 -0.00000 0.00000 -0.00003 -0.00003 0.28801 D68 -2.87591 -0.00000 0.00000 -0.00002 -0.00002 -2.87594 D69 -0.01256 0.00000 0.00000 -0.00000 -0.00000 -0.01256 D70 -3.14015 0.00000 0.00000 0.00000 0.00000 -3.14015 D71 3.10501 -0.00000 0.00000 -0.00000 -0.00000 3.10501 D72 -0.02258 -0.00000 0.00000 -0.00000 -0.00000 -0.02258 D73 2.86155 -0.00000 0.00000 -0.00002 -0.00002 2.86153 D74 -0.28121 -0.00000 0.00000 -0.00002 -0.00002 -0.28122 D75 -0.29471 -0.00000 0.00000 -0.00002 -0.00002 -0.29473 D76 2.84573 -0.00000 0.00000 -0.00002 -0.00002 2.84570 D77 3.12910 -0.00000 0.00000 -0.00000 -0.00000 3.12910 D78 -0.03081 -0.00000 0.00000 -0.00000 -0.00000 -0.03081 D79 -0.01134 0.00000 0.00000 -0.00000 -0.00000 -0.01134 D80 3.11194 -0.00000 0.00000 -0.00000 -0.00000 3.11193 D81 -3.13253 0.00000 0.00000 0.00000 0.00000 -3.13253 D82 0.00121 -0.00000 0.00000 0.00000 0.00000 0.00121 D83 0.00792 0.00000 0.00000 0.00000 0.00000 0.00792 D84 -3.14153 -0.00000 0.00000 0.00000 0.00000 -3.14153 D85 0.00694 -0.00000 0.00000 0.00000 0.00000 0.00694 D86 3.13932 -0.00000 0.00000 -0.00000 -0.00000 3.13932 D87 -3.11653 -0.00000 0.00000 0.00000 0.00000 -3.11653 D88 0.01585 0.00000 0.00000 0.00000 0.00000 0.01585 D89 3.13870 0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00628 0.00000 0.00000 0.00000 0.00000 0.00628 D92 -3.13148 0.00000 0.00000 0.00000 0.00000 -3.13148 D93 3.14112 0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00305 0.00000 0.00000 -0.00000 -0.00000 0.00305 D95 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D97 -0.00019 -0.00000 0.00000 -0.00000 -0.00000 -0.00019 D98 -3.13388 0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13786 D100 0.00418 0.00000 0.00000 -0.00000 -0.00000 0.00418 D101 -3.11093 0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 -0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 0.00000 0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.078058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963025 7.947595 6.664993 2 9 0 -2.011441 10.803140 2.889697 3 9 0 2.350546 9.529345 -0.057305 4 8 0 1.107036 8.410706 4.442327 5 7 0 1.134108 11.170803 5.057469 6 7 0 2.182739 10.901568 5.860784 7 7 0 2.701538 12.555841 4.412608 8 7 0 -0.483072 7.355934 6.490678 9 7 0 3.712675 4.224812 12.039277 10 6 0 3.095422 11.756256 5.439151 11 6 0 1.462015 12.153145 4.199047 12 6 0 -0.086771 10.392979 5.137943 13 6 0 -0.044981 9.172829 4.182742 14 6 0 -1.330237 8.307977 4.366146 15 6 0 -1.303562 7.079387 3.447002 16 6 0 -1.463255 7.860873 5.798780 17 6 0 -2.194677 7.256034 8.035877 18 6 0 -0.875994 7.013164 7.769691 19 6 0 2.938062 4.698136 11.320432 20 6 0 0.107472 6.424415 8.696819 21 6 0 -0.142960 6.372022 10.074307 22 6 0 0.779628 5.803787 10.938394 23 6 0 1.975751 5.285653 10.427629 24 6 0 2.242356 5.340088 9.055281 25 6 0 1.310132 5.907413 8.199249 26 6 0 0.061133 9.664453 2.744143 27 6 0 1.175357 9.353124 1.965880 28 6 0 1.265931 9.842408 0.671867 29 6 0 0.286751 10.640920 0.103433 30 6 0 -0.829750 10.957550 0.870862 31 6 0 -0.920158 10.467477 2.162843 32 1 0 4.075877 11.809076 5.890717 33 1 0 0.774272 12.537282 3.458019 34 1 0 0.973670 7.975174 5.303827 35 1 0 -2.195486 8.928265 4.118779 36 1 0 -2.751184 7.051571 8.938447 37 1 0 -1.057021 6.792630 10.479376 38 1 0 0.584446 5.766360 12.004034 39 1 0 3.171310 4.937268 8.667803 40 1 0 1.505743 5.947064 7.133979 41 1 0 1.965654 8.736309 2.373704 42 1 0 0.400131 11.002518 -0.911414 43 1 0 -1.629013 11.578356 0.483625 44 1 0 -0.935072 11.038164 4.903730 45 1 0 -0.171287 10.052967 6.171622 46 1 0 -0.415641 6.478944 3.655608 47 1 0 -2.191434 6.465215 3.611232 48 1 0 -1.283094 7.386011 2.398827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828303 0.000000 3 F 8.713510 5.416116 0.000000 4 O 4.660484 4.226027 4.800454 0.000000 5 N 5.455244 3.837823 5.507724 2.827944 0.000000 6 N 5.987620 5.140835 6.077412 3.061626 1.348120 7 N 7.641756 5.253893 5.409528 4.441336 2.188839 8 N 2.555507 5.214039 7.458498 2.799416 4.384356 9 N 9.343822 12.639411 13.278582 9.056749 10.180443 10 C 7.260397 5.786898 5.977039 4.017467 2.082112 11 C 6.583959 3.949912 5.078420 3.767101 1.345143 12 C 4.072422 2.987841 5.803187 2.416292 1.449838 13 C 4.022157 2.863013 4.882997 1.405475 2.479375 14 C 2.842634 2.978218 5.882756 2.440626 3.840142 15 C 3.723314 3.831190 5.624497 2.928150 5.027476 16 C 1.734115 4.173752 7.184887 2.957816 4.272174 17 C 1.716956 6.252895 9.556495 5.014796 5.939455 18 C 2.539531 6.282317 8.831965 4.117874 5.355615 19 C 8.188707 11.525881 12.374920 8.027712 9.185552 20 C 3.984513 7.575334 9.555451 4.800539 6.068528 21 C 4.696660 8.645498 10.901184 6.118653 7.058885 22 C 6.071682 9.877506 11.715501 7.007290 7.969679 23 C 6.755359 10.156809 11.317386 6.807676 8.011364 24 C 6.293533 9.271146 10.029995 5.656588 7.155973 25 C 4.977565 7.949361 9.075877 4.519092 6.132295 26 C 5.240820 2.369253 3.620467 2.355764 2.961730 27 C 6.417428 3.621003 2.346359 2.650587 3.586584 28 C 7.575747 4.072216 1.343909 4.036259 4.584268 29 C 7.801866 3.615422 2.349614 4.946992 5.053837 30 C 6.868962 2.344340 3.607707 4.795093 4.629244 31 C 5.549096 1.353472 4.062838 3.679113 3.618500 32 H 8.065772 6.861011 6.599462 4.739280 3.123412 33 H 6.731813 3.330231 4.887722 4.255376 2.134242 34 H 4.165465 4.768260 5.749172 0.974504 3.209123 35 H 2.834437 2.249371 6.202209 3.358453 4.122658 36 H 2.452821 7.156037 10.634405 6.078504 6.864805 37 H 4.417727 8.637032 11.407136 6.614172 7.305238 38 H 6.771093 10.732144 12.757549 8.027769 8.818440 39 H 7.120631 9.729125 9.893853 5.846421 7.486097 40 H 4.918532 7.346154 8.078427 3.670625 5.633600 41 H 6.582485 4.511687 2.585895 2.263281 3.717637 42 H 8.834326 4.505982 2.589182 5.989970 6.016196 43 H 7.291867 2.556637 4.508652 5.761189 5.359196 44 H 4.094662 2.295677 6.138705 3.359559 2.079119 45 H 3.531261 3.836660 6.740427 2.705845 2.048157 46 H 4.207434 4.672458 5.544588 2.582475 5.136192 47 H 3.481129 4.401205 6.593682 3.918617 5.940824 48 H 4.619277 3.528203 4.881578 3.307358 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480495 6.441984 0.000000 9 N 9.224616 11.339952 7.628575 0.000000 10 C 1.319566 1.359512 5.768376 10.033210 0.000000 11 C 2.201648 1.320677 5.661110 11.375110 2.088874 12 C 2.435536 3.602603 3.348222 10.005522 3.474997 13 C 3.281326 4.363597 2.969781 10.016386 4.256147 14 C 4.615372 5.856766 2.477440 10.048887 5.712129 15 C 5.708739 6.853084 3.164434 10.350769 6.722560 16 C 4.747941 6.427262 1.301709 8.885662 6.007069 17 C 6.097763 8.073967 2.308075 7.753213 7.414858 18 C 5.302779 7.402028 1.381215 6.860040 6.610634 19 C 8.298243 10.465061 6.488033 1.157928 9.188650 20 C 5.691636 7.916945 2.466481 5.385885 6.925949 21 C 6.609042 8.853566 3.731776 4.830894 7.807801 22 C 7.330635 9.584876 4.877064 3.508257 8.428313 23 C 7.241368 9.463767 5.082465 2.596092 8.246652 24 C 6.413925 8.592576 4.250738 3.508548 7.414265 25 C 5.583140 7.776649 2.869322 4.832098 6.709275 26 C 3.968012 4.256247 4.434178 11.372025 4.565700 27 C 4.310775 4.309653 5.216603 11.584942 4.639537 28 C 5.374683 4.839094 6.565068 12.913633 5.453150 29 C 6.067108 5.297840 7.223618 13.977402 6.132087 30 C 5.829026 5.250571 6.683873 13.809304 6.075703 31 C 4.846770 4.747567 5.348168 12.568928 5.340415 32 H 2.099629 2.152039 6.401129 9.770249 1.080738 33 H 3.229956 2.150799 6.133866 12.303225 3.150019 34 H 3.214939 4.976174 1.978426 8.181298 4.337824 35 H 5.108558 6.101351 3.321219 10.943634 6.142851 36 H 6.974101 8.972870 3.350902 7.706307 8.280214 37 H 6.979313 9.173170 4.068960 5.637107 8.202696 38 H 8.164828 10.402350 5.836389 3.487610 9.234800 39 H 6.665546 8.738995 4.893294 3.488195 7.545101 40 H 5.160083 7.246497 2.520741 5.647889 6.256694 41 H 4.110378 4.391752 4.985094 10.808746 4.448980 42 H 7.003610 6.004539 8.298710 14.987682 6.939913 43 H 6.625808 5.928410 7.431468 14.701745 6.849027 44 H 3.264254 3.971080 4.035038 10.905931 4.128827 45 H 2.521544 4.196622 2.733678 9.136844 3.756208 46 H 5.583367 6.871574 2.968380 9.613012 6.584725 47 H 6.623829 7.853605 3.464548 10.531374 7.699821 48 H 6.029618 6.830794 4.169435 11.308809 6.893041 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754988 2.547373 1.559964 0.000000 15 C 5.827264 3.914045 2.551046 1.534591 0.000000 16 C 5.435067 2.956852 2.518791 1.506664 2.483360 17 C 7.216256 4.762532 4.810607 3.914175 4.677934 18 C 6.680957 4.355700 4.268599 3.669741 4.344289 19 C 10.414893 8.933310 8.936892 8.922523 9.254871 20 C 7.408311 5.334119 5.287145 4.936551 5.475453 21 C 8.397381 6.367020 6.524159 6.143342 6.765244 22 C 9.284330 7.446916 7.594028 7.342815 7.879581 23 C 9.285558 7.636724 7.628375 7.536947 7.918366 24 C 8.402957 6.804563 6.607832 6.599982 6.859408 25 C 7.418481 5.607427 5.350851 5.237073 5.548763 26 C 3.205122 2.506572 1.523982 2.531171 3.006487 27 C 3.592956 3.568788 2.536968 3.623756 3.675410 28 C 4.221251 4.698805 3.806976 4.768884 4.683796 29 C 4.521297 5.054433 4.348115 5.121328 5.137418 30 C 4.214078 4.367921 3.843129 4.414491 4.679865 31 C 3.558420 3.090519 2.553829 3.112258 3.643517 32 H 3.132476 4.460902 5.181549 6.618767 7.568360 33 H 1.081515 2.856847 3.537789 4.810476 5.840046 34 H 4.349076 2.645342 1.931025 2.509580 3.071811 35 H 4.876844 2.762383 2.165312 1.092980 2.159899 36 H 8.138736 5.719086 5.868560 4.950110 5.679116 37 H 8.632681 6.514200 6.807141 6.304165 7.042534 38 H 10.123189 8.306584 8.554111 8.274247 8.860666 39 H 8.657964 7.269098 6.957031 7.080244 7.202077 40 H 6.865215 5.127028 4.638976 4.612764 4.771598 41 H 3.906444 3.820736 2.739675 3.875072 3.819048 42 H 5.344937 6.099453 5.431051 6.173116 6.106497 43 H 4.867155 5.044433 4.688196 5.085137 5.397058 44 H 2.736017 1.091208 2.188964 2.810529 4.234354 45 H 3.312020 1.091441 2.178587 2.765483 4.189007 46 H 6.001456 4.198231 2.769887 2.164881 1.091995 47 H 6.785703 4.710391 3.502150 2.169638 1.092015 48 H 5.788090 4.239788 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715929 3.024271 2.501930 3.721212 1.401048 22 C 5.973086 4.402286 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263962 1.438164 2.789794 24 C 5.539919 4.939361 3.765107 2.454999 2.421154 25 C 4.155711 3.758876 2.487238 3.722135 1.400448 26 C 3.861018 6.236313 5.758791 10.319581 6.777487 27 C 4.886738 7.252570 6.585414 10.596400 7.417766 28 C 6.136788 8.537785 7.935463 11.943680 8.799122 29 C 6.574813 8.974330 8.560614 12.967930 9.573784 30 C 5.854495 8.179345 7.946960 12.750301 9.092486 31 C 4.506593 6.813978 6.585665 11.490544 7.752110 32 H 6.802849 8.040631 7.145093 9.018975 7.253759 33 H 5.688101 7.593617 7.199290 11.311575 8.078167 34 H 2.489307 4.244959 3.229119 7.127226 3.829823 35 H 2.120823 4.259109 4.328722 9.803628 5.703624 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818106 2.734902 2.724664 4.588569 2.160818 38 H 6.861869 5.068424 4.649415 2.673559 3.405615 39 H 6.185301 5.879611 4.636445 2.673580 3.405811 40 H 3.776290 4.027397 2.685772 4.597581 2.150696 41 H 4.924931 7.180513 6.337261 9.863892 6.984230 42 H 7.639950 10.041074 9.638725 13.993012 10.647197 43 H 6.488299 8.720031 8.631036 13.624683 9.850636 44 H 3.342943 5.069660 4.941442 9.816883 6.063093 45 H 2.571667 3.923313 3.505829 8.053105 4.429527 46 H 2.756883 4.791199 4.174086 8.553837 5.068572 47 H 2.695083 4.494762 4.395841 9.426880 5.581203 48 H 3.437678 5.711761 5.399160 10.229265 6.520970 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038224 9.086623 9.048513 7.955395 6.740440 27 C 8.739080 9.657143 9.422640 8.215994 7.123622 28 C 10.120989 11.043030 10.790864 9.565872 8.493975 29 C 10.854790 11.875907 11.752473 10.585782 9.433750 30 C 10.305442 11.423947 11.461808 10.391267 9.153592 31 C 8.942486 10.082142 10.175671 9.154087 7.887115 32 H 8.053731 8.509277 8.218829 7.431291 6.914355 33 H 9.089940 10.064591 10.129419 9.234945 8.168328 34 H 5.155040 6.041599 5.872906 4.756747 3.573837 35 H 6.798202 8.069747 8.394607 7.545761 6.169696 36 H 2.924858 4.245396 5.261183 5.279987 4.283666 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397697 3.875738 3.392124 2.145325 1.083807 41 H 8.326788 9.130184 8.762011 7.500290 6.509174 42 H 11.934090 12.945608 12.796054 11.609992 10.478186 43 H 11.013421 12.183981 12.307544 11.286131 10.016438 44 H 7.009649 8.170438 8.489860 7.733013 6.498153 45 H 5.364802 6.456151 6.741709 6.029294 4.846802 46 H 6.425378 7.411037 7.280313 6.125227 4.893834 47 H 6.780580 7.934230 8.075894 7.110701 5.798449 48 H 7.825668 8.926503 8.915898 7.805317 6.523494 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381545 2.718953 2.393299 1.384759 32 H 5.533399 5.463430 6.244996 7.015320 7.070305 33 H 3.044887 3.539239 3.907265 3.884214 3.429551 34 H 3.199745 3.616810 5.002702 5.884060 5.638978 35 H 2.742978 4.022197 4.969735 5.021723 4.065981 36 H 7.287364 8.326558 9.605328 10.008494 9.167034 37 H 8.326551 9.166201 10.530170 11.147881 10.474815 38 H 10.060544 10.676075 12.062196 12.863680 12.365109 39 H 8.192022 8.270392 9.572139 10.686476 10.632242 40 H 5.930980 6.198358 7.549178 8.540890 8.353809 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746511 3.990518 4.917613 4.969257 4.035049 45 H 3.457249 4.471185 5.688342 6.113789 5.417555 46 H 3.347468 3.694234 4.800342 5.516643 5.290010 47 H 4.007621 4.731013 5.656737 5.990206 5.435521 48 H 2.667862 3.178200 3.938756 4.281084 3.911021 31 32 33 34 35 31 C 0.000000 32 H 6.376308 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434405 4.966582 4.925403 0.000000 35 H 2.796663 7.125225 4.720283 3.515149 0.000000 36 H 7.805760 8.861788 8.518038 5.285645 5.201921 37 H 9.093292 8.518637 9.254951 5.684049 6.805456 38 H 11.009695 9.277778 10.904852 7.065630 8.938843 39 H 9.467726 7.466740 9.520917 5.037343 8.088522 40 H 7.143621 6.520313 7.581471 2.783125 5.628329 41 H 3.371841 5.124873 4.128260 3.185747 4.516329 42 H 3.388286 7.773714 4.646227 6.937073 6.028482 43 H 2.134549 7.863564 3.942377 6.556770 4.534117 44 H 2.799709 5.165081 2.694308 3.631154 2.580013 45 H 4.099139 4.604480 3.798625 2.526107 3.094592 46 H 4.288506 7.319819 6.177248 2.624027 3.062932 47 H 4.442080 8.545882 6.759356 3.893937 2.514804 48 H 3.111727 7.776591 5.647144 3.725470 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709142 2.464189 0.000000 39 H 6.294399 4.960136 4.302289 0.000000 40 H 4.753680 4.298188 4.959725 2.479197 0.000000 41 H 8.257285 8.866587 10.172098 7.449967 5.536391 42 H 11.070706 12.230966 13.937723 11.671679 9.565999 43 H 9.655831 11.097089 13.091926 11.581361 9.260958 44 H 5.955680 7.009083 8.973024 8.261450 6.070493 45 H 4.829034 5.474583 7.277579 6.601079 4.538392 46 H 5.804399 6.861018 8.438256 6.353352 4.009199 47 H 5.388539 6.968894 8.867527 7.527454 5.132966 48 H 6.710721 8.105460 9.918214 8.070819 5.680655 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484839 5.966569 4.506738 0.000000 45 H 4.552394 7.169210 6.066719 1.778069 0.000000 46 H 3.522717 6.479652 6.126806 4.755429 4.377633 47 H 4.895991 6.910691 6.020171 4.915370 4.848562 48 H 3.518280 5.183634 4.622057 4.442284 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358977 0.0722489 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919567721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000010 0.000013 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2259 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3177 2672. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000062 -0.000002980 -0.000001242 2 9 -0.000000888 -0.000001331 -0.000000208 3 9 0.000001096 0.000002887 0.000000873 4 8 0.000000426 0.000000824 0.000000158 5 7 -0.000001694 0.000000693 0.000000883 6 7 -0.000002146 0.000001342 0.000000915 7 7 -0.000002671 0.000002051 0.000001584 8 7 0.000000528 -0.000000815 -0.000000342 9 7 0.000001262 0.000001288 0.000000129 10 6 -0.000002785 0.000002360 0.000001874 11 6 -0.000002688 0.000001250 0.000001374 12 6 -0.000001558 -0.000000368 0.000000313 13 6 -0.000000074 0.000000235 -0.000000114 14 6 0.000000456 -0.000001211 -0.000000704 15 6 0.000001982 -0.000000801 -0.000000838 16 6 0.000000669 -0.000001629 -0.000000690 17 6 0.000000187 -0.000002649 -0.000001156 18 6 0.000000527 -0.000001527 -0.000000924 19 6 0.000001169 0.000000733 0.000000054 20 6 0.000000688 -0.000000970 -0.000000586 21 6 0.000000203 -0.000001463 -0.000000767 22 6 0.000000554 -0.000001008 -0.000000490 23 6 0.000000888 0.000000255 -0.000000306 24 6 0.000001461 0.000000690 0.000000180 25 6 0.000000961 0.000000303 -0.000000226 26 6 -0.000000132 0.000000392 0.000000340 27 6 0.000000592 0.000001508 0.000000322 28 6 0.000000407 0.000001825 0.000000744 29 6 0.000000108 0.000001158 0.000000460 30 6 -0.000000396 0.000000096 0.000000071 31 6 -0.000000594 -0.000000296 0.000000174 32 1 -0.000002806 0.000002946 0.000001961 33 1 -0.000002632 0.000000769 0.000000988 34 1 0.000000502 0.000000512 0.000000190 35 1 0.000000089 -0.000001673 -0.000000793 36 1 0.000000021 -0.000003264 -0.000001385 37 1 -0.000000303 -0.000002295 -0.000000883 38 1 0.000000060 -0.000001321 -0.000000573 39 1 0.000001801 0.000001630 0.000000167 40 1 0.000001518 0.000000613 -0.000000195 41 1 0.000000892 0.000002017 0.000000572 42 1 0.000000107 0.000001511 0.000000603 43 1 -0.000000777 -0.000000458 0.000000033 44 1 -0.000001871 -0.000000837 0.000000045 45 1 -0.000001442 -0.000000561 0.000000195 46 1 0.000002225 -0.000000203 -0.000000718 47 1 0.000002216 -0.000001651 -0.000001295 48 1 0.000001926 -0.000000576 -0.000000768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003264 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000084 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= -6.46D-11 DEPred=-3.08D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-1.14203907D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799754D-03 Quartic linear search produced a step of -0.12504. Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 -0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 -0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 0.00000 -0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 -0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 -0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 -0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 -0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 -0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 0.00000 1.91399 A4 2.11156 -0.00000 -0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 -0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 -0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12424 0.00000 0.00000 0.00000 0.00000 2.12424 A11 2.15267 -0.00000 -0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 -0.00000 -0.00000 2.14317 A14 2.21345 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 -0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 -0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 -0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 -0.00000 0.00000 0.00000 1.93274 A19 1.91821 0.00000 0.00000 -0.00000 0.00000 1.91821 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 -0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 -0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A29 1.88703 0.00000 -0.00000 0.00000 0.00000 1.88703 A30 1.91079 -0.00000 -0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 0.00000 -0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 -0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 -0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 -0.00000 -0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 -0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 -0.00000 0.00000 0.00000 1.98792 A40 2.13706 -0.00000 -0.00000 0.00000 -0.00000 2.13706 A41 2.15801 0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 -0.00000 -0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 -0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 -0.00000 -0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 -0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 -0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 0.00000 2.08636 A55 2.10274 0.00000 -0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A57 2.09022 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0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 -0.00000 -0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 0.00000 2.07885 A79 2.12372 -0.00000 -0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 -0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 -0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 -0.00000 -0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 -0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 -0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 -0.00000 -0.00000 -0.00000 -3.11260 D5 1.23713 0.00000 -0.00000 0.00001 0.00001 1.23713 D6 -0.88267 -0.00000 -0.00000 0.00001 0.00001 -0.88266 D7 -2.98086 -0.00000 -0.00000 0.00001 0.00001 -2.98085 D8 0.00621 0.00000 0.00000 0.00000 0.00000 0.00621 D9 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0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 -0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.708188D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963021 7.947609 6.664997 2 9 0 -2.011437 10.803145 2.889704 3 9 0 2.350540 9.529340 -0.057309 4 8 0 1.107040 8.410709 4.442329 5 7 0 1.134108 11.170808 5.057464 6 7 0 2.182745 10.901577 5.860772 7 7 0 2.701533 12.555849 4.412590 8 7 0 -0.483071 7.355931 6.490680 9 7 0 3.712668 4.224804 12.039281 10 6 0 3.095424 11.756265 5.439132 11 6 0 1.462009 12.153150 4.199038 12 6 0 -0.086768 10.392982 5.137944 13 6 0 -0.044978 9.172831 4.182744 14 6 0 -1.330232 8.307977 4.366148 15 6 0 -1.303551 7.079385 3.447008 16 6 0 -1.463252 7.860876 5.798782 17 6 0 -2.194676 7.256042 8.035879 18 6 0 -0.875995 7.013164 7.769693 19 6 0 2.938056 4.698127 11.320435 20 6 0 0.107470 6.424411 8.696821 21 6 0 -0.142969 6.372007 10.074308 22 6 0 0.779619 5.803770 10.938395 23 6 0 1.975746 5.285645 10.427631 24 6 0 2.242356 5.340090 9.055285 25 6 0 1.310133 5.907417 8.199254 26 6 0 0.061134 9.664454 2.744145 27 6 0 1.175355 9.353122 1.965879 28 6 0 1.265927 9.842405 0.671866 29 6 0 0.286747 10.640919 0.103433 30 6 0 -0.829751 10.957552 0.870865 31 6 0 -0.920157 10.467480 2.162846 32 1 0 4.075882 11.809088 5.890692 33 1 0 0.774261 12.537285 3.458013 34 1 0 0.973672 7.975173 5.303827 35 1 0 -2.195484 8.928262 4.118777 36 1 0 -2.751185 7.051582 8.938450 37 1 0 -1.057033 6.792608 10.479375 38 1 0 0.584432 5.766334 12.004033 39 1 0 3.171314 4.937278 8.667809 40 1 0 1.505749 5.947076 7.133984 41 1 0 1.965652 8.736306 2.373700 42 1 0 0.400125 11.002517 -0.911414 43 1 0 -1.629014 11.578360 0.483630 44 1 0 -0.935073 11.038164 4.903736 45 1 0 -0.171277 10.052970 6.171624 46 1 0 -0.415630 6.478944 3.655618 47 1 0 -2.191423 6.465211 3.611237 48 1 0 -1.283081 7.386006 2.398832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828295 0.000000 3 F 8.713507 5.416116 0.000000 4 O 4.660484 4.226026 4.800455 0.000000 5 N 5.455240 3.837814 5.507724 2.827945 0.000000 6 N 5.987621 5.140827 6.077407 3.061624 1.348120 7 N 7.641752 5.253879 5.409524 4.441337 2.188839 8 N 2.555507 5.214040 7.458500 2.799420 4.384366 9 N 9.343822 12.639411 13.278591 9.056753 10.180458 10 C 7.260397 5.786887 5.977033 4.017466 2.082112 11 C 6.583952 3.949899 5.078421 3.767102 1.345142 12 C 4.072415 2.987837 5.803190 2.416291 1.449838 13 C 4.022154 2.863012 4.882997 1.405475 2.479374 14 C 2.842634 2.978220 5.882753 2.440626 3.840143 15 C 3.723319 3.831199 5.624491 2.928146 5.027475 16 C 1.734115 4.173751 7.184886 2.957817 4.272176 17 C 1.716956 6.252891 9.556494 5.014797 5.939458 18 C 2.539531 6.282316 8.831967 4.117878 5.355625 19 C 8.188708 11.525882 12.374929 8.027716 9.185567 20 C 3.984514 7.575334 9.555456 4.800544 6.068542 21 C 4.696660 8.645501 10.901192 6.118661 7.058905 22 C 6.071682 9.877508 11.715510 7.007297 7.969700 23 C 6.755360 10.156810 11.317394 6.807681 8.011380 24 C 6.293534 9.271145 10.030000 5.656590 7.155981 25 C 4.977567 7.949359 9.075880 4.519093 6.132302 26 C 5.240816 2.369252 3.620467 2.355764 2.961726 27 C 6.417424 3.621003 2.346359 2.650588 3.586584 28 C 7.575742 4.072216 1.343909 4.036260 4.584267 29 C 7.801861 3.615422 2.349614 4.946992 5.053832 30 C 6.868956 2.344340 3.607707 4.795094 4.629236 31 C 5.549090 1.353472 4.062838 3.679113 3.618492 32 H 8.065775 6.860999 6.599453 4.739278 3.123412 33 H 6.731801 3.330215 4.887727 4.255378 2.134242 34 H 4.165464 4.768259 5.749172 0.974504 3.209130 35 H 2.834436 2.249374 6.202203 3.358453 4.122661 36 H 2.452820 7.156031 10.634404 6.078505 6.864807 37 H 4.417726 8.637037 11.407146 6.614182 7.305263 38 H 6.771092 10.732148 12.757560 8.027778 8.818464 39 H 7.120633 9.729122 9.893856 5.846421 7.486101 40 H 4.918535 7.346150 8.078427 3.670622 5.633599 41 H 6.582483 4.511688 2.585895 2.263283 3.717641 42 H 8.834320 4.505982 2.589182 5.989971 6.016191 43 H 7.291860 2.556638 4.508652 5.761189 5.359188 44 H 4.094648 2.295674 6.138711 3.359559 2.079119 45 H 3.531260 3.836660 6.740427 2.705841 2.048157 46 H 4.207438 4.672466 5.544587 2.582471 5.136190 47 H 3.481137 4.401214 6.593675 3.918614 5.940823 48 H 4.619281 3.528215 4.881568 3.307352 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480509 6.441995 0.000000 9 N 9.224637 11.339978 7.628575 0.000000 10 C 1.319566 1.359512 5.768389 10.033238 0.000000 11 C 2.201648 1.320678 5.661119 11.375128 2.088874 12 C 2.435536 3.602604 3.348227 10.005527 3.474997 13 C 3.281324 4.363595 2.969784 10.016389 4.256145 14 C 4.615373 5.856765 2.477440 10.048886 5.712129 15 C 5.708736 6.853080 3.164428 10.350760 6.722556 16 C 4.747946 6.427264 1.301709 8.885662 6.007073 17 C 6.097773 8.073973 2.308075 7.753214 7.414868 18 C 5.302794 7.402040 1.381215 6.860040 6.610650 19 C 8.298265 10.465087 6.488033 1.157928 9.188678 20 C 5.691657 7.916964 2.466480 5.385886 6.925971 21 C 6.609072 8.853594 3.731777 4.830894 7.807834 22 C 7.330665 9.584907 4.877064 3.508256 8.428347 23 C 7.241391 9.463791 5.082465 2.596092 8.246679 24 C 6.413938 8.592591 4.250737 3.508548 7.414283 25 C 5.583152 7.776661 2.869320 4.832098 6.709289 26 C 3.968005 4.256240 4.434181 11.372029 4.565692 27 C 4.310770 4.309649 5.216606 11.584949 4.639532 28 C 5.374676 4.839087 6.565070 12.913641 5.453142 29 C 6.067099 5.297828 7.223620 13.977408 6.132075 30 C 5.829017 5.250556 6.683874 13.809308 6.075690 31 C 4.846761 4.747554 5.348170 12.568931 5.340404 32 H 2.099629 2.152039 6.401144 9.770284 1.080738 33 H 3.229956 2.150799 6.133871 12.303241 3.150019 34 H 3.214946 4.976182 1.978429 8.181302 4.337833 35 H 5.108562 6.101351 3.321220 10.943635 6.142853 36 H 6.974111 8.972875 3.350902 7.706310 8.280223 37 H 6.979347 9.173203 4.068963 5.637106 8.202734 38 H 8.164863 10.402386 5.836390 3.487609 9.234840 39 H 6.665552 8.739004 4.893292 3.488195 7.545111 40 H 5.160084 7.246500 2.520738 5.647889 6.256698 41 H 4.110376 4.391754 4.985097 10.808754 4.448979 42 H 7.003600 6.004526 8.298711 14.987689 6.939900 43 H 6.625798 5.928393 7.431469 14.701749 6.849012 44 H 3.264255 3.971082 4.035038 10.905932 4.128828 45 H 2.521543 4.196622 2.733684 9.136845 3.756207 46 H 5.583362 6.871570 2.968372 9.613001 6.584720 47 H 6.623828 7.853601 3.464541 10.531364 7.699819 48 H 6.029612 6.830787 4.169430 11.308800 6.893033 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754986 2.547374 1.559964 0.000000 15 C 5.827261 3.914045 2.551045 1.534591 0.000000 16 C 5.435067 2.956852 2.518791 1.506664 2.483360 17 C 7.216257 4.762530 4.810607 3.914174 4.677933 18 C 6.680966 4.355703 4.268602 3.669741 4.344284 19 C 10.414911 8.933315 8.936896 8.922523 9.254862 20 C 7.408325 5.334124 5.287149 4.936551 5.475446 21 C 8.397402 6.367030 6.524166 6.143343 6.765237 22 C 9.284353 7.446926 7.594034 7.342816 7.879573 23 C 9.285576 7.636729 7.628379 7.536947 7.918358 24 C 8.402967 6.804564 6.607833 6.599981 6.859401 25 C 7.418489 5.607427 5.350851 5.237072 5.548756 26 C 3.205116 2.506572 1.523981 2.531170 3.006487 27 C 3.592955 3.568790 2.536969 3.623753 3.675405 28 C 4.221248 4.698806 3.806976 4.768882 4.683793 29 C 4.521290 5.054433 4.348114 5.121326 5.137419 30 C 4.214066 4.367920 3.843129 4.414491 4.679870 31 C 3.558409 3.090517 2.553828 3.112258 3.643522 32 H 3.132475 4.460902 5.181547 6.618767 7.568355 33 H 1.081515 2.856847 3.537787 4.810472 5.840042 34 H 4.349083 2.645344 1.931026 2.509577 3.071801 35 H 4.876843 2.762388 2.165313 1.092980 2.159899 36 H 8.138736 5.719083 5.868559 4.950109 5.679115 37 H 8.632707 6.514215 6.807150 6.304168 7.042528 38 H 10.123216 8.306597 8.554119 8.274248 8.860658 39 H 8.657970 7.269095 6.957029 7.080242 7.202070 40 H 6.865215 5.127023 4.638973 4.612761 4.771592 41 H 3.906448 3.820739 2.739676 3.875069 3.819040 42 H 5.344930 6.099453 5.431050 6.173114 6.106498 43 H 4.867141 5.044431 4.688196 5.085137 5.397065 44 H 2.736018 1.091208 2.188964 2.810529 4.234355 45 H 3.312020 1.091441 2.178587 2.765487 4.189008 46 H 6.001454 4.198229 2.769887 2.164881 1.091995 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788085 4.239789 2.812114 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608795 5.702117 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454999 2.421154 25 C 4.155710 3.758878 2.487238 3.722135 1.400448 26 C 3.861017 6.236312 5.758792 10.319585 6.777490 27 C 4.886737 7.252570 6.585416 10.596406 7.417770 28 C 6.136787 8.537784 7.935464 11.943686 8.799126 29 C 6.574811 8.974328 8.560615 12.967935 9.573787 30 C 5.854493 8.179341 7.946960 12.750305 9.092488 31 C 4.506592 6.813975 6.585665 11.490547 7.752112 32 H 6.802855 8.040644 7.145112 9.019009 7.253786 33 H 5.688099 7.593614 7.199295 11.311591 8.078177 34 H 2.489306 4.244961 3.229122 7.127230 3.829828 35 H 2.120824 4.259109 4.328723 9.803629 5.703626 36 H 3.488730 1.079879 2.209933 6.601519 2.936602 37 H 4.818108 2.734899 2.724664 4.588569 2.160818 38 H 6.861869 5.068423 4.649415 2.673559 3.405615 39 H 6.185300 5.879613 4.636445 2.673580 3.405811 40 H 3.776289 4.027400 2.685772 4.597581 2.150696 41 H 4.924931 7.180514 6.337264 9.863900 6.984236 42 H 7.639948 10.041072 9.638726 13.993018 10.647200 43 H 6.488298 8.720028 8.631036 13.624686 9.850638 44 H 3.342939 5.069652 4.941440 9.816884 6.063093 45 H 2.571670 3.923315 3.505834 8.053107 4.429532 46 H 2.756882 4.791197 4.174080 8.553826 5.068563 47 H 2.695082 4.494762 4.395835 9.426870 5.581195 48 H 3.437678 5.711760 5.399156 10.229257 6.520963 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791601 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038230 9.086629 9.048518 7.955397 6.740441 27 C 8.739087 9.657150 9.422646 8.215997 7.123624 28 C 10.120996 11.043038 10.790870 9.565876 8.493978 29 C 10.854796 11.875914 11.752478 10.585785 9.433752 30 C 10.305447 11.423952 11.461812 10.391268 9.153592 31 C 8.942491 10.082146 10.175674 9.154088 7.887115 32 H 8.053769 8.509318 8.218862 7.431312 6.914373 33 H 9.089957 10.064609 10.129433 9.234954 8.168333 34 H 5.155048 6.041606 5.872911 4.756749 3.573838 35 H 6.798206 8.069750 8.394609 7.545761 6.169695 36 H 2.924856 4.245396 5.261185 5.279991 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326796 9.130193 8.762018 7.500295 6.509177 42 H 11.934096 12.945615 12.796060 11.609995 10.478188 43 H 11.013425 12.183985 12.307547 11.286132 10.016438 44 H 7.009654 8.170443 8.489862 7.733011 6.498150 45 H 5.364813 6.456160 6.741712 6.029291 4.846799 46 H 6.425368 7.411026 7.280302 6.125217 4.893825 47 H 6.780570 7.934219 8.075884 7.110693 5.798442 48 H 7.825662 8.926496 8.915890 7.805309 6.523487 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533391 5.463423 6.244985 7.015306 7.070291 33 H 3.044883 3.539241 3.907266 3.884208 3.429540 34 H 3.199745 3.616810 5.002703 5.884060 5.638978 35 H 2.742976 4.022192 4.969730 5.021718 4.065978 36 H 7.287362 8.326557 9.605326 10.008491 9.167029 37 H 8.326559 9.166211 10.530178 11.147889 10.474822 38 H 10.060552 10.676085 12.062206 12.863688 12.365116 39 H 8.192021 8.270393 9.572141 10.686477 10.632241 40 H 5.930978 6.198357 7.549177 8.540889 8.353807 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746514 3.990523 4.917618 4.969261 4.035051 45 H 3.457249 4.471185 5.688342 6.113789 5.417555 46 H 3.347471 3.694233 4.800342 5.516647 5.290017 47 H 4.007620 4.731007 5.656732 5.990205 5.435524 48 H 2.667861 3.178192 3.938750 4.281084 3.911027 31 32 33 34 35 31 C 0.000000 32 H 6.376296 0.000000 33 H 2.971969 4.165201 0.000000 34 H 4.434404 4.966590 4.925409 0.000000 35 H 2.796661 7.125228 4.720280 3.515149 0.000000 36 H 7.805756 8.861802 8.518033 5.285647 5.201920 37 H 9.093298 8.518680 9.254971 5.684059 6.805461 38 H 11.009701 9.277825 10.904874 7.065638 8.938847 39 H 9.467725 7.466753 9.520921 5.037342 8.088520 40 H 7.143618 6.520318 7.581470 2.783121 5.628327 41 H 3.371842 5.124870 4.128267 3.185747 4.516325 42 H 3.388286 7.773699 4.646222 6.937073 6.028477 43 H 2.134549 7.863548 3.942362 6.556769 4.534115 44 H 2.799711 5.165082 2.694309 3.631155 2.580016 45 H 4.099139 4.604479 3.798625 2.526107 3.094602 46 H 4.288512 7.319814 6.177247 2.624015 3.062932 47 H 4.442084 8.545879 6.759352 3.893928 2.514803 48 H 3.111733 7.776582 5.647140 3.725460 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304706 0.000000 38 H 4.709140 2.464189 0.000000 39 H 6.294404 4.960135 4.302289 0.000000 40 H 4.753684 4.298188 4.959725 2.479197 0.000000 41 H 8.257286 8.866598 10.172109 7.449969 5.536390 42 H 11.070702 12.230974 13.937731 11.671680 9.565998 43 H 9.655825 11.097095 13.091932 11.581360 9.260956 44 H 5.955670 7.009092 8.973032 8.261444 6.070485 45 H 4.829035 5.474600 7.277591 6.601072 4.538382 46 H 5.804398 6.861009 8.438244 6.353342 4.009191 47 H 5.388540 6.968885 8.867515 7.527446 5.132962 48 H 6.710721 8.105455 9.918207 8.070810 5.680648 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484845 5.966573 4.506740 0.000000 45 H 4.552394 7.169210 6.066720 1.778070 0.000000 46 H 3.522712 6.479656 6.126814 4.755429 4.377631 47 H 4.895982 6.910690 6.020176 4.915371 4.848565 48 H 3.518268 5.183634 4.622066 4.442287 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358981 0.0722488 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919320816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000023 0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000061 -0.000003174 -0.000001326 2 9 -0.000000978 -0.000001315 -0.000000234 3 9 0.000001027 0.000002914 0.000000911 4 8 0.000000327 0.000000730 0.000000275 5 7 -0.000001838 0.000000626 0.000000732 6 7 -0.000002078 0.000001454 0.000001199 7 7 -0.000002967 0.000002073 0.000001573 8 7 0.000000630 -0.000000798 -0.000000561 9 7 0.000001283 0.000001231 0.000000142 10 6 -0.000002660 0.000002222 0.000001804 11 6 -0.000002602 0.000001406 0.000001310 12 6 -0.000001427 -0.000000367 0.000000302 13 6 -0.000000042 0.000000091 -0.000000038 14 6 0.000000534 -0.000001261 -0.000000624 15 6 0.000001805 -0.000000855 -0.000000903 16 6 0.000000413 -0.000001459 -0.000000802 17 6 0.000000162 -0.000002544 -0.000001034 18 6 0.000000433 -0.000001530 -0.000000759 19 6 0.000001045 0.000000866 -0.000000063 20 6 0.000000653 -0.000000930 -0.000000519 21 6 0.000000177 -0.000001466 -0.000000684 22 6 0.000000548 -0.000000949 -0.000000516 23 6 0.000000991 0.000000162 -0.000000149 24 6 0.000001349 0.000000693 0.000000080 25 6 0.000001164 0.000000228 -0.000000265 26 6 -0.000000076 0.000000341 0.000000130 27 6 0.000000496 0.000001520 0.000000481 28 6 0.000000544 0.000001814 0.000000645 29 6 0.000000062 0.000001189 0.000000453 30 6 -0.000000433 0.000000071 0.000000162 31 6 -0.000000444 -0.000000331 0.000000067 32 1 -0.000002794 0.000002950 0.000001995 33 1 -0.000002550 0.000000773 0.000001062 34 1 0.000000589 0.000000651 0.000000071 35 1 0.000000183 -0.000001628 -0.000000689 36 1 0.000000063 -0.000003289 -0.000001354 37 1 -0.000000293 -0.000002241 -0.000000881 38 1 0.000000060 -0.000001271 -0.000000561 39 1 0.000001799 0.000001568 0.000000135 40 1 0.000001489 0.000000574 -0.000000225 41 1 0.000000866 0.000002046 0.000000598 42 1 0.000000127 0.000001509 0.000000586 43 1 -0.000000809 -0.000000457 0.000000036 44 1 -0.000001800 -0.000000816 0.000000062 45 1 -0.000001522 -0.000000595 0.000000195 46 1 0.000002227 -0.000000189 -0.000000729 47 1 0.000002258 -0.000001630 -0.000001308 48 1 0.000001946 -0.000000606 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003289 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000046 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 Trust test= 0.00D+00 RLast= 4.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-3.92830590D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799756D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.524605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963034 7.947573 6.664986 2 9 0 -2.011443 10.803141 2.889699 3 9 0 2.350546 9.529351 -0.057304 4 8 0 1.107030 8.410698 4.442323 5 7 0 1.134116 11.170790 5.057472 6 7 0 2.182740 10.901551 5.860795 7 7 0 2.701559 12.555817 4.412618 8 7 0 -0.483074 7.355939 6.490678 9 7 0 3.712688 4.224843 12.039278 10 6 0 3.095431 11.756232 5.439166 11 6 0 1.462035 12.153129 4.199051 12 6 0 -0.086769 10.392976 5.137941 13 6 0 -0.044985 9.172826 4.182740 14 6 0 -1.330244 8.307979 4.366145 15 6 0 -1.303577 7.079392 3.446997 16 6 0 -1.463260 7.860870 5.798778 17 6 0 -2.194683 7.256017 8.035871 18 6 0 -0.875997 7.013161 7.769689 19 6 0 2.938072 4.698160 11.320433 20 6 0 0.107472 6.424419 8.696817 21 6 0 -0.142965 6.372017 10.074304 22 6 0 0.779628 5.803788 10.938392 23 6 0 1.975758 5.285670 10.427629 24 6 0 2.242366 5.340114 9.055282 25 6 0 1.310139 5.907432 8.199250 26 6 0 0.061129 9.664451 2.744142 27 6 0 1.175354 9.353124 1.965879 28 6 0 1.265929 9.842411 0.671868 29 6 0 0.286749 10.640924 0.103434 30 6 0 -0.829752 10.957553 0.870864 31 6 0 -0.920161 10.467477 2.162843 32 1 0 4.075884 11.809047 5.890738 33 1 0 0.774300 12.537269 3.458017 34 1 0 0.973666 7.975171 5.303826 35 1 0 -2.195492 8.928272 4.118783 36 1 0 -2.751191 7.051544 8.938439 37 1 0 -1.057031 6.792612 10.479371 38 1 0 0.584442 5.766353 12.004031 39 1 0 3.171327 4.937307 8.667806 40 1 0 1.505753 5.947091 7.133980 41 1 0 1.965651 8.736309 2.373702 42 1 0 0.400130 11.002525 -0.911411 43 1 0 -1.629014 11.578361 0.483628 44 1 0 -0.935064 11.038168 4.903724 45 1 0 -0.171292 10.052965 6.171620 46 1 0 -0.415660 6.478943 3.655600 47 1 0 -2.191453 6.465225 3.611226 48 1 0 -1.283109 7.386020 2.398823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828311 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660487 4.226026 4.800454 0.000000 5 N 5.455261 3.837831 5.507718 2.827941 0.000000 6 N 5.987629 5.140843 6.077416 3.061627 1.348120 7 N 7.641773 5.253908 5.409520 4.441331 2.188839 8 N 2.555507 5.214035 7.458498 2.799412 4.384344 9 N 9.343822 12.639402 13.278574 9.056742 10.180414 10 C 7.260408 5.786910 5.977042 4.017466 2.082112 11 C 6.583979 3.949927 5.078407 3.767094 1.345142 12 C 4.072440 2.987842 5.803182 2.416292 1.449838 13 C 4.022164 2.863012 4.882996 1.405475 2.479374 14 C 2.842634 2.978214 5.882760 2.440626 3.840142 15 C 3.723304 3.831182 5.624503 2.928152 5.027476 16 C 1.734116 4.173751 7.184890 2.957816 4.272174 17 C 1.716956 6.252899 9.556497 5.014797 5.939462 18 C 2.539531 6.282315 8.831965 4.117872 5.355610 19 C 8.188707 11.525873 12.374914 8.027705 9.185525 20 C 3.984513 7.575330 9.555450 4.800536 6.068514 21 C 4.696661 8.645497 10.901185 6.118654 7.058878 22 C 6.071683 9.877503 11.715500 7.007288 7.969667 23 C 6.755359 10.156803 11.317381 6.807670 8.011341 24 C 6.293533 9.271137 10.029987 5.656578 7.155941 25 C 4.977565 7.949352 9.075871 4.519081 6.132266 26 C 5.240826 2.369252 3.620467 2.355763 2.961731 27 C 6.417433 3.621003 2.346359 2.650586 3.586580 28 C 7.575752 4.072216 1.343909 4.036258 4.584266 29 C 7.801872 3.615422 2.349614 4.946991 5.053838 30 C 6.868969 2.344340 3.607707 4.795093 4.629248 31 C 5.549103 1.353472 4.062838 3.679113 3.618505 32 H 8.065781 6.861023 6.599470 4.739280 3.123412 33 H 6.731837 3.330247 4.887699 4.255367 2.134242 34 H 4.165469 4.768259 5.749173 0.974504 3.209114 35 H 2.834439 2.249368 6.202214 3.358453 4.122658 36 H 2.452821 7.156043 10.634408 6.078506 6.864816 37 H 4.417727 8.637035 11.407140 6.614176 7.305242 38 H 6.771093 10.732143 12.757549 8.027770 8.818432 39 H 7.120630 9.729113 9.893841 5.846407 7.486057 40 H 4.918531 7.346143 8.078418 3.670608 5.633563 41 H 6.582489 4.511687 2.585895 2.263281 3.717629 42 H 8.834331 4.505982 2.589182 5.989970 6.016196 43 H 7.291874 2.556638 4.508652 5.761188 5.359203 44 H 4.094690 2.295676 6.138694 3.359559 2.079118 45 H 3.531276 3.836656 6.740426 2.705849 2.048157 46 H 4.207422 4.672453 5.544595 2.582478 5.136193 47 H 3.481113 4.401196 6.593689 3.918620 5.940824 48 H 4.619268 3.528193 4.881585 3.307359 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480478 6.441968 0.000000 9 N 9.224577 11.339906 7.628574 0.000000 10 C 1.319566 1.359512 5.768358 10.033160 0.000000 11 C 2.201648 1.320677 5.661099 11.375075 2.088874 12 C 2.435536 3.602603 3.348216 10.005508 3.474997 13 C 3.281328 4.363597 2.969777 10.016378 4.256149 14 C 4.615371 5.856767 2.477441 10.048887 5.712129 15 C 5.708741 6.853085 3.164443 10.350781 6.722562 16 C 4.747937 6.427261 1.301709 8.885661 6.007065 17 C 6.097763 8.073973 2.308075 7.753213 7.414858 18 C 5.302766 7.402018 1.381215 6.860040 6.610620 19 C 8.298206 10.465019 6.488032 1.157928 9.188603 20 C 5.691614 7.916924 2.466480 5.385885 6.925923 21 C 6.609028 8.853553 3.731776 4.830894 7.807784 22 C 7.330614 9.584855 4.877064 3.508256 8.428287 23 C 7.241335 9.463730 5.082465 2.596092 8.246611 24 C 6.413882 8.592529 4.250738 3.508548 7.414215 25 C 5.583102 7.776609 2.869321 4.832097 6.709231 26 C 3.968018 4.256252 4.434175 11.372017 4.565708 27 C 4.310779 4.309649 5.216602 11.584934 4.639542 28 C 5.374689 4.839093 6.565067 12.913625 5.453157 29 C 6.067117 5.297847 7.223617 13.977393 6.132099 30 C 5.829036 5.250584 6.683870 13.809295 6.075717 31 C 4.846778 4.747579 5.348165 12.568920 5.340427 32 H 2.099629 2.152039 6.401109 9.770190 1.080738 33 H 3.229956 2.150799 6.133857 12.303194 3.150020 34 H 3.214929 4.976161 1.978423 8.181291 4.337813 35 H 5.108556 6.101355 3.321218 10.943631 6.142852 36 H 6.974104 8.972879 3.350902 7.706308 8.280217 37 H 6.979308 9.173169 4.068961 5.637107 8.202691 38 H 8.164812 10.402334 5.836389 3.487609 9.234780 39 H 6.665495 8.738936 4.893293 3.488195 7.545039 40 H 5.160037 7.246449 2.520739 5.647889 6.256643 41 H 4.110378 4.391740 4.985094 10.808738 4.448978 42 H 7.003618 6.004547 8.298708 14.987674 6.939925 43 H 6.625818 5.928427 7.431465 14.701737 6.849042 44 H 3.264253 3.971080 4.035038 10.905922 4.128826 45 H 2.521543 4.196621 2.733671 9.136833 3.756206 46 H 5.583370 6.871574 2.968389 9.613027 6.584728 47 H 6.623829 7.853605 3.464560 10.531394 7.699823 48 H 6.029620 6.830795 4.169441 11.308820 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559964 0.000000 15 C 5.827264 3.914046 2.551046 1.534591 0.000000 16 C 5.435068 2.956855 2.518791 1.506664 2.483360 17 C 7.216265 4.762543 4.810611 3.914175 4.677930 18 C 6.680952 4.355701 4.268599 3.669741 4.344292 19 C 10.414861 8.933297 8.936885 8.922523 9.254882 20 C 7.408297 5.334114 5.287142 4.936552 5.475460 21 C 8.397374 6.367021 6.524160 6.143343 6.765250 22 C 9.284316 7.446913 7.594026 7.342816 7.879588 23 C 9.285531 7.636713 7.628369 7.536948 7.918377 24 C 8.402921 6.804546 6.607823 6.599982 6.859422 25 C 7.418450 5.607412 5.350842 5.237073 5.548776 26 C 3.205123 2.506571 1.523981 2.531171 3.006486 27 C 3.592948 3.568785 2.536968 3.623758 3.675414 28 C 4.221244 4.698801 3.806976 4.768887 4.683799 29 C 4.521298 5.054429 4.348114 5.121329 5.137418 30 C 4.214086 4.367920 3.843128 4.414491 4.679861 31 C 3.558430 3.090518 2.553828 3.112257 3.643512 32 H 3.132476 4.460902 5.181552 6.618767 7.568363 33 H 1.081515 2.856847 3.537785 4.810477 5.840043 34 H 4.349065 2.645339 1.931026 2.509583 3.071819 35 H 4.876848 2.762381 2.165312 1.092980 2.159899 36 H 8.138749 5.719099 5.868565 4.950110 5.679110 37 H 8.632686 6.514208 6.807145 6.304167 7.042536 38 H 10.123180 8.306585 8.554111 8.274248 8.860672 39 H 8.657918 7.269076 6.957018 7.080244 7.202093 40 H 6.865175 5.127006 4.638963 4.612763 4.771613 41 H 3.906429 3.820732 2.739676 3.875076 3.819056 42 H 5.344937 6.099450 5.431050 6.173117 6.106497 43 H 4.867167 5.044432 4.688195 5.085135 5.397053 44 H 2.736016 1.091208 2.188963 2.810532 4.234355 45 H 3.312020 1.091441 2.178587 2.765481 4.189007 46 H 6.001455 4.198233 2.769888 2.164881 1.091995 47 H 6.785704 4.710391 3.502151 2.169638 1.092015 48 H 5.788089 4.239786 2.812114 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024271 2.501930 3.721212 1.401048 22 C 5.973087 4.402286 3.774170 2.455046 2.421081 23 C 6.315438 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939361 3.765107 2.454999 2.421154 25 C 4.155710 3.758876 2.487237 3.722135 1.400448 26 C 3.861019 6.236316 5.758790 10.319574 6.777484 27 C 4.886739 7.252573 6.585414 10.596393 7.417763 28 C 6.136789 8.537787 7.935463 11.943673 8.799120 29 C 6.574814 8.974333 8.560614 12.967922 9.573781 30 C 5.854495 8.179348 7.946959 12.750294 9.092483 31 C 4.506593 6.813981 6.585664 11.490536 7.752107 32 H 6.802844 8.040628 7.145076 9.018920 7.253730 33 H 5.688105 7.593631 7.199289 11.311548 8.078157 34 H 2.489308 4.244961 3.229117 7.127219 3.829819 35 H 2.120823 4.259110 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818107 2.734902 2.724664 4.588569 2.160818 38 H 6.861869 5.068425 4.649415 2.673559 3.405615 39 H 6.185301 5.879611 4.636444 2.673580 3.405811 40 H 3.776289 4.027397 2.685771 4.597581 2.150696 41 H 4.924933 7.180515 6.337261 9.863885 6.984228 42 H 7.639951 10.041077 9.638725 13.993004 10.647195 43 H 6.488299 8.720035 8.631035 13.624675 9.850633 44 H 3.342953 5.069680 4.941450 9.816875 6.063095 45 H 2.571668 3.923323 3.505830 8.053096 4.429523 46 H 2.756883 4.791194 4.174090 8.553851 5.068581 47 H 2.695083 4.494758 4.395847 9.426899 5.581215 48 H 3.437678 5.711758 5.399163 10.229276 6.520976 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038224 9.086621 9.048508 7.955386 6.740431 27 C 8.739080 9.657141 9.422634 8.215985 7.123614 28 C 10.120990 11.043029 10.790858 9.565864 8.493968 29 C 10.854790 11.875905 11.752467 10.585774 9.433743 30 C 10.305442 11.423945 11.461802 10.391258 9.153584 31 C 8.942486 10.082139 10.175665 9.154078 7.887107 32 H 8.053708 8.509245 8.218781 7.431233 6.914306 33 H 9.089938 10.064581 10.129397 9.234914 8.168301 34 H 5.155040 6.041597 5.872901 4.756738 3.573827 35 H 6.798201 8.069746 8.394606 7.545759 6.169694 36 H 2.924858 4.245397 5.261183 5.279987 4.283666 37 H 1.084665 2.135835 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392124 2.145325 1.083807 41 H 8.326788 9.130183 8.762006 7.500281 6.509166 42 H 11.934090 12.945606 12.796049 11.609983 10.478179 43 H 11.013421 12.183979 12.307538 11.286123 10.016430 44 H 7.009657 8.170442 8.489855 7.733002 6.498144 45 H 5.364805 6.456150 6.741701 6.029280 4.846789 46 H 6.425384 7.411046 7.280327 6.125243 4.893850 47 H 6.780588 7.934241 8.075911 7.110723 5.798469 48 H 7.825672 8.926510 8.915908 7.805329 6.523505 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533409 5.463438 6.245007 7.015336 7.070322 33 H 3.044882 3.539222 3.907248 3.884205 3.429555 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022200 4.969739 5.021725 4.065982 36 H 7.287368 8.326561 9.605331 10.008498 9.167039 37 H 8.326554 9.166205 10.530173 11.147884 10.474818 38 H 10.060544 10.676076 12.062197 12.863680 12.365108 39 H 8.192009 8.270379 9.572127 10.686463 10.632230 40 H 5.930968 6.198346 7.549168 8.540879 8.353798 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990510 4.917603 4.969247 4.035041 45 H 3.457249 4.471185 5.688340 6.113786 5.417552 46 H 3.347468 3.694238 4.800345 5.516643 5.290007 47 H 4.007619 4.731017 5.656740 5.990205 5.435516 48 H 2.667859 3.178204 3.938760 4.281082 3.911015 31 32 33 34 35 31 C 0.000000 32 H 6.376322 0.000000 33 H 2.971987 4.165201 0.000000 34 H 4.434404 4.966571 4.925392 0.000000 35 H 2.796663 7.125226 4.720289 3.515151 0.000000 36 H 7.805765 8.861787 8.518056 5.285647 5.201922 37 H 9.093295 8.518627 9.254959 5.684052 6.805455 38 H 11.009694 9.277751 10.904847 7.065629 8.938842 39 H 9.467713 7.466669 9.520875 5.037330 8.088520 40 H 7.143609 6.520257 7.581436 2.783108 5.628327 41 H 3.371842 5.124875 4.128238 3.185748 4.516333 42 H 3.388286 7.773730 4.646218 6.937073 6.028485 43 H 2.134549 7.863582 3.942387 6.556769 4.534118 44 H 2.799704 5.165080 2.694308 3.631154 2.580014 45 H 4.099137 4.604479 3.798625 2.526109 3.094586 46 H 4.288502 7.319824 6.177245 2.624038 3.062932 47 H 4.442074 8.545884 6.759355 3.893946 2.514803 48 H 3.111719 7.776596 5.647140 3.725477 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304712 0.000000 38 H 4.709142 2.464189 0.000000 39 H 6.294399 4.960135 4.302288 0.000000 40 H 4.753679 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866591 10.172099 7.449954 5.536379 42 H 11.070710 12.230969 13.937722 11.671667 9.565989 43 H 9.655836 11.097092 13.091925 11.581349 9.260948 44 H 5.955704 7.009099 8.973031 8.261433 6.070478 45 H 4.829047 5.474592 7.277581 6.601061 4.538372 46 H 5.804392 6.861021 8.438263 6.353371 4.009218 47 H 5.388532 6.968897 8.867536 7.527479 5.132991 48 H 6.710716 8.105462 9.918220 8.070833 5.680668 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484832 5.966558 4.506731 0.000000 45 H 4.552394 7.169207 6.066716 1.778070 0.000000 46 H 3.522727 6.479652 6.126801 4.755432 4.377638 47 H 4.895999 6.910691 6.020164 4.915372 4.848562 48 H 3.518289 5.183633 4.622050 4.442280 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923497675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000039 -0.000007 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2770 372. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000051 -0.000002793 -0.000001186 2 9 -0.000000972 -0.000001337 -0.000000294 3 9 0.000001066 0.000002838 0.000000854 4 8 0.000000514 0.000000870 0.000000149 5 7 -0.000002073 0.000000848 0.000000973 6 7 -0.000002015 0.000001248 0.000001000 7 7 -0.000002857 0.000002287 0.000001783 8 7 0.000000524 -0.000001054 -0.000000461 9 7 0.000001255 0.000001238 0.000000173 10 6 -0.000002663 0.000002317 0.000001622 11 6 -0.000002431 0.000001039 0.000001191 12 6 -0.000001571 -0.000000236 0.000000330 13 6 -0.000000057 -0.000000104 -0.000000007 14 6 0.000000492 -0.000001121 -0.000000619 15 6 0.000001870 -0.000000836 -0.000000841 16 6 0.000000509 -0.000001499 -0.000000739 17 6 0.000000227 -0.000002672 -0.000001234 18 6 0.000000476 -0.000001533 -0.000000704 19 6 0.000001328 0.000000658 0.000000117 20 6 0.000000617 -0.000000912 -0.000000579 21 6 0.000000216 -0.000001440 -0.000000664 22 6 0.000000167 -0.000000811 -0.000000414 23 6 0.000000888 0.000000252 -0.000000264 24 6 0.000001447 0.000000746 -0.000000255 25 6 0.000001180 0.000000202 -0.000000256 26 6 -0.000000016 0.000000472 0.000000228 27 6 0.000000516 0.000001472 0.000000435 28 6 0.000000485 0.000001879 0.000000682 29 6 0.000000088 0.000001170 0.000000462 30 6 -0.000000449 0.000000130 0.000000141 31 6 -0.000000460 -0.000000210 0.000000061 32 1 -0.000002822 0.000002929 0.000001976 33 1 -0.000002609 0.000000797 0.000001058 34 1 0.000000411 0.000000545 0.000000133 35 1 0.000000115 -0.000001747 -0.000000761 36 1 0.000000004 -0.000003255 -0.000001370 37 1 -0.000000264 -0.000002303 -0.000000842 38 1 0.000000031 -0.000001306 -0.000000530 39 1 0.000001862 0.000001565 0.000000129 40 1 0.000001570 0.000000565 -0.000000157 41 1 0.000000843 0.000002009 0.000000565 42 1 0.000000102 0.000001489 0.000000574 43 1 -0.000000809 -0.000000466 0.000000020 44 1 -0.000001854 -0.000000939 0.000000176 45 1 -0.000001446 -0.000000544 0.000000168 46 1 0.000002283 -0.000000204 -0.000000715 47 1 0.000002301 -0.000001627 -0.000001308 48 1 0.000001933 -0.000000618 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003255 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000059 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= -1.23D-11 DEPred=-1.52D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-5.60294086D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799753D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 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R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.561929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963020 7.947606 6.664997 2 9 0 -2.011435 10.803146 2.889704 3 9 0 2.350537 9.529333 -0.057313 4 8 0 1.107040 8.410706 4.442327 5 7 0 1.134112 11.170808 5.057462 6 7 0 2.182751 10.901574 5.860767 7 7 0 2.701533 12.555854 4.412592 8 7 0 -0.483069 7.355934 6.490681 9 7 0 3.712664 4.224800 12.039284 10 6 0 3.095427 11.756267 5.439130 11 6 0 1.462010 12.153154 4.199040 12 6 0 -0.086765 10.392982 5.137943 13 6 0 -0.044977 9.172831 4.182743 14 6 0 -1.330233 8.307980 4.366149 15 6 0 -1.303559 7.079389 3.447007 16 6 0 -1.463251 7.860878 5.798784 17 6 0 -2.194675 7.256040 8.035880 18 6 0 -0.875993 7.013165 7.769695 19 6 0 2.938054 4.698125 11.320438 20 6 0 0.107471 6.424412 8.696822 21 6 0 -0.142974 6.371996 10.074307 22 6 0 0.779612 5.803758 10.938395 23 6 0 1.975746 5.285645 10.427633 24 6 0 2.242363 5.340103 9.055289 25 6 0 1.310140 5.907430 8.199257 26 6 0 0.061135 9.664453 2.744144 27 6 0 1.175355 9.353120 1.965877 28 6 0 1.265926 9.842401 0.671863 29 6 0 0.286746 10.640915 0.103431 30 6 0 -0.829751 10.957550 0.870864 31 6 0 -0.920156 10.467479 2.162845 32 1 0 4.075886 11.809089 5.890688 33 1 0 0.774260 12.537290 3.458018 34 1 0 0.973674 7.975175 5.303828 35 1 0 -2.195482 8.928268 4.118782 36 1 0 -2.751184 7.051580 8.938450 37 1 0 -1.057043 6.792587 10.479374 38 1 0 0.584420 5.766312 12.004032 39 1 0 3.171325 4.937299 8.667814 40 1 0 1.505762 5.947099 7.133989 41 1 0 1.965651 8.736302 2.373699 42 1 0 0.400122 11.002510 -0.911417 43 1 0 -1.629014 11.578357 0.483628 44 1 0 -0.935068 11.038165 4.903734 45 1 0 -0.171274 10.052970 6.171623 46 1 0 -0.415638 6.478946 3.655614 47 1 0 -2.191431 6.465217 3.611239 48 1 0 -1.283091 7.386011 2.398832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828299 0.000000 3 F 8.713507 5.416116 0.000000 4 O 4.660484 4.226026 4.800455 0.000000 5 N 5.455245 3.837814 5.507726 2.827947 0.000000 6 N 5.987627 5.140827 6.077406 3.061625 1.348120 7 N 7.641756 5.253879 5.409536 4.441345 2.188839 8 N 2.555507 5.214040 7.458500 2.799419 4.384365 9 N 9.343822 12.639414 13.278596 9.056757 10.180462 10 C 7.260402 5.786887 5.977038 4.017471 2.082112 11 C 6.583955 3.949899 5.078431 3.767109 1.345142 12 C 4.072420 2.987838 5.803190 2.416292 1.449838 13 C 4.022156 2.863012 4.882997 1.405475 2.479374 14 C 2.842634 2.978219 5.882753 2.440626 3.840142 15 C 3.723314 3.831194 5.624491 2.928148 5.027475 16 C 1.734116 4.173751 7.184886 2.957817 4.272176 17 C 1.716956 6.252893 9.556494 5.014798 5.939462 18 C 2.539531 6.282317 8.831967 4.117878 5.355626 19 C 8.188708 11.525884 12.374932 8.027719 9.185570 20 C 3.984514 7.575335 9.555457 4.800545 6.068542 21 C 4.696659 8.645506 10.901197 6.118666 7.058915 22 C 6.071681 9.877513 11.715515 7.007302 7.969709 23 C 6.755359 10.156812 11.317396 6.807683 8.011381 24 C 6.293535 9.271143 10.029998 5.656587 7.155974 25 C 4.977567 7.949356 9.075877 4.519089 6.132292 26 C 5.240817 2.369252 3.620467 2.355764 2.961726 27 C 6.417425 3.621003 2.346359 2.650588 3.586584 28 C 7.575743 4.072216 1.343909 4.036260 4.584268 29 C 7.801862 3.615422 2.349614 4.946992 5.053834 30 C 6.868958 2.344340 3.607707 4.795094 4.629238 31 C 5.549092 1.353472 4.062838 3.679113 3.618493 32 H 8.065780 6.860999 6.599457 4.739283 3.123412 33 H 6.731804 3.330215 4.887741 4.255385 2.134242 34 H 4.165465 4.768259 5.749173 0.974504 3.209128 35 H 2.834435 2.249372 6.202205 3.358453 4.122657 36 H 2.452820 7.156033 10.634405 6.078506 6.864811 37 H 4.417724 8.637045 11.407153 6.614189 7.305280 38 H 6.771091 10.732155 12.757567 8.027785 8.818479 39 H 7.120633 9.729118 9.893852 5.846415 7.486088 40 H 4.918536 7.346144 8.078420 3.670611 5.633580 41 H 6.582484 4.511688 2.585895 2.263283 3.717641 42 H 8.834321 4.505982 2.589182 5.989971 6.016193 43 H 7.291862 2.556638 4.508652 5.761189 5.359190 44 H 4.094655 2.295674 6.138710 3.359560 2.079118 45 H 3.531264 3.836659 6.740428 2.705843 2.048158 46 H 4.207435 4.672462 5.544584 2.582473 5.136192 47 H 3.481130 4.401210 6.593675 3.918615 5.940823 48 H 4.619277 3.528208 4.881570 3.307356 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480507 6.441996 0.000000 9 N 9.224642 11.339986 7.628576 0.000000 10 C 1.319566 1.359512 5.768390 10.033245 0.000000 11 C 2.201648 1.320678 5.661119 11.375134 2.088874 12 C 2.435537 3.602604 3.348225 10.005530 3.474997 13 C 3.281324 4.363599 2.969784 10.016392 4.256147 14 C 4.615372 5.856767 2.477441 10.048889 5.712130 15 C 5.708737 6.853085 3.164432 10.350767 6.722560 16 C 4.747947 6.427266 1.301709 8.885663 6.007075 17 C 6.097777 8.073976 2.308075 7.753214 7.414872 18 C 5.302796 7.402042 1.381215 6.860040 6.610652 19 C 8.298269 10.465093 6.488034 1.157928 9.188684 20 C 5.691658 7.916966 2.466481 5.385886 6.925973 21 C 6.609084 8.853605 3.731779 4.830894 7.807847 22 C 7.330677 9.584919 4.877066 3.508256 8.428361 23 C 7.241394 9.463795 5.082466 2.596092 8.246684 24 C 6.413929 8.592586 4.250737 3.508549 7.414276 25 C 5.583141 7.776654 2.869320 4.832098 6.709280 26 C 3.968004 4.256245 4.434181 11.372033 4.565694 27 C 4.310768 4.309657 5.216606 11.584953 4.639535 28 C 5.374676 4.839096 6.565070 12.913645 5.453145 29 C 6.067099 5.297836 7.223620 13.977412 6.132079 30 C 5.829017 5.250561 6.683874 13.809311 6.075692 31 C 4.846761 4.747557 5.348170 12.568934 5.340405 32 H 2.099629 2.152039 6.401145 9.770292 1.080738 33 H 3.229956 2.150799 6.133871 12.303246 3.150019 34 H 3.214943 4.976185 1.978429 8.181305 4.337833 35 H 5.108559 6.101349 3.321220 10.943636 6.142851 36 H 6.974116 8.972878 3.350902 7.706308 8.280228 37 H 6.979367 9.173221 4.068964 5.637106 8.202754 38 H 8.164881 10.402403 5.836391 3.487609 9.234860 39 H 6.665536 8.738993 4.893292 3.488196 7.545096 40 H 5.160061 7.246482 2.520736 5.647889 6.256677 41 H 4.110374 4.391763 4.985098 10.808758 4.448983 42 H 7.003601 6.004536 8.298711 14.987693 6.939904 43 H 6.625798 5.928397 7.431469 14.701752 6.849014 44 H 3.264255 3.971078 4.035038 10.905936 4.128827 45 H 2.521546 4.196622 2.733682 9.136848 3.756208 46 H 5.583365 6.871578 2.968378 9.613011 6.584727 47 H 6.623828 7.853606 3.464544 10.531370 7.699822 48 H 6.029613 6.830793 4.169433 11.308809 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754987 2.547373 1.559964 0.000000 15 C 5.827265 3.914045 2.551045 1.534591 0.000000 16 C 5.435068 2.956852 2.518791 1.506664 2.483360 17 C 7.216260 4.762533 4.810608 3.914174 4.677932 18 C 6.680967 4.355704 4.268602 3.669741 4.344286 19 C 10.414915 8.933317 8.936898 8.922525 9.254869 20 C 7.408326 5.334125 5.287150 4.936552 5.475450 21 C 8.397411 6.367038 6.524171 6.143344 6.765239 22 C 9.284363 7.446933 7.594039 7.342818 7.879576 23 C 9.285579 7.636731 7.628381 7.536948 7.918364 24 C 8.402962 6.804559 6.607831 6.599982 6.859409 25 C 7.418481 5.607420 5.350848 5.237072 5.548764 26 C 3.205122 2.506572 1.523981 2.531170 3.006487 27 C 3.592963 3.568790 2.536969 3.623754 3.675406 28 C 4.221257 4.698806 3.806976 4.768882 4.683792 29 C 4.521298 5.054433 4.348115 5.121325 5.137416 30 C 4.214072 4.367921 3.843129 4.414490 4.679865 31 C 3.558413 3.090517 2.553828 3.112258 3.643518 32 H 3.132475 4.460902 5.181549 6.618769 7.568359 33 H 1.081515 2.856847 3.537791 4.810474 5.840046 34 H 4.349084 2.645342 1.931025 2.509578 3.071808 35 H 4.876841 2.762384 2.165312 1.092980 2.159899 36 H 8.138738 5.719086 5.868561 4.950109 5.679114 37 H 8.632722 6.514228 6.807158 6.304170 7.042528 38 H 10.123231 8.306608 8.554126 8.274250 8.860660 39 H 8.657959 7.269086 6.957025 7.080242 7.202080 40 H 6.865199 5.127008 4.638964 4.612761 4.771603 41 H 3.906456 3.820739 2.739676 3.875071 3.819043 42 H 5.344938 6.099454 5.431050 6.173113 6.106494 43 H 4.867146 5.044432 4.688196 5.085136 5.397060 44 H 2.736014 1.091208 2.188964 2.810527 4.234353 45 H 3.312019 1.091441 2.178587 2.765486 4.189008 46 H 6.001459 4.198230 2.769887 2.164881 1.091995 47 H 6.785703 4.710391 3.502150 2.169638 1.092015 48 H 5.788090 4.239788 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861018 6.236313 5.758793 10.319588 6.777491 27 C 4.886737 7.252571 6.585417 10.596409 7.417771 28 C 6.136787 8.537784 7.935465 11.943690 8.799126 29 C 6.574811 8.974329 8.560615 12.967939 9.573787 30 C 5.854494 8.179343 7.946960 12.750308 9.092488 31 C 4.506592 6.813976 6.585666 11.490550 7.752113 32 H 6.802856 8.040649 7.145115 9.019016 7.253789 33 H 5.688099 7.593616 7.199296 11.311594 8.078178 34 H 2.489306 4.244961 3.229122 7.127233 3.829828 35 H 2.120823 4.259108 4.328722 9.803630 5.703625 36 H 3.488730 1.079879 2.209933 6.601518 2.936602 37 H 4.818109 2.734896 2.724664 4.588569 2.160818 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185300 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597581 2.150696 41 H 4.924931 7.180515 6.337264 9.863903 6.984237 42 H 7.639948 10.041072 9.638726 13.993021 10.647201 43 H 6.488298 8.720029 8.631036 13.624689 9.850639 44 H 3.342940 5.069657 4.941442 9.816887 6.063095 45 H 2.571669 3.923318 3.505835 8.053110 4.429533 46 H 2.756883 4.791198 4.174084 8.553835 5.068570 47 H 2.695082 4.494759 4.395836 9.426875 5.581198 48 H 3.437678 5.711759 5.399158 10.229265 6.520968 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038235 9.086634 9.048520 7.955395 6.740437 27 C 8.739092 9.657156 9.422648 8.215995 7.123621 28 C 10.121001 11.043043 10.790872 9.565874 8.493975 29 C 10.854801 11.875919 11.752480 10.585783 9.433749 30 C 10.305452 11.423957 11.461814 10.391266 9.153589 31 C 8.942495 10.082151 10.175676 9.154086 7.887112 32 H 8.053783 8.509334 8.218868 7.431305 6.914363 33 H 9.089965 10.064617 10.129436 9.234949 8.168327 34 H 5.155052 6.041610 5.872913 4.756747 3.573834 35 H 6.798205 8.069750 8.394609 7.545761 6.169695 36 H 2.924853 4.245393 5.261184 5.279991 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326801 9.130198 8.762021 7.500293 6.509174 42 H 11.934100 12.945620 12.796062 11.609993 10.478185 43 H 11.013430 12.183990 12.307549 11.286130 10.016435 44 H 7.009663 8.170451 8.489864 7.733007 6.498144 45 H 5.364822 6.456168 6.741714 6.029286 4.846792 46 H 6.425372 7.411032 7.280311 6.125228 4.893836 47 H 6.780569 7.934219 8.075889 7.110702 5.798451 48 H 7.825664 8.926500 8.915897 7.805318 6.523495 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533392 5.463425 6.244988 7.015309 7.070293 33 H 3.044890 3.539252 3.907278 3.884220 3.429548 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742976 4.022194 4.969732 5.021719 4.065978 36 H 7.287364 8.326558 9.605327 10.008492 9.167031 37 H 8.326567 9.166218 10.530186 11.147896 10.474829 38 H 10.060559 10.676092 12.062213 12.863696 12.365123 39 H 8.192017 8.270389 9.572137 10.686472 10.632237 40 H 5.930970 6.198349 7.549170 8.540881 8.353800 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746513 3.990522 4.917617 4.969260 4.035051 45 H 3.457249 4.471186 5.688343 6.113789 5.417555 46 H 3.347469 3.694231 4.800339 5.516642 5.290011 47 H 4.007620 4.731009 5.656732 5.990203 5.435520 48 H 2.667861 3.178195 3.938751 4.281081 3.911022 31 32 33 34 35 31 C 0.000000 32 H 6.376297 0.000000 33 H 2.971975 4.165201 0.000000 34 H 4.434404 4.966591 4.925411 0.000000 35 H 2.796662 7.125226 4.720278 3.515149 0.000000 36 H 7.805758 8.861807 8.518035 5.285648 5.201919 37 H 9.093306 8.518702 9.254984 5.684066 6.805461 38 H 11.009708 9.277848 10.904886 7.065644 8.938847 39 H 9.467720 7.466737 9.520912 5.037337 8.088520 40 H 7.143611 6.520296 7.581456 2.783110 5.628326 41 H 3.371842 5.124873 4.128277 3.185748 4.516326 42 H 3.388286 7.773702 4.646234 6.937073 6.028478 43 H 2.134549 7.863550 3.942369 6.556769 4.534115 44 H 2.799710 5.165081 2.694304 3.631153 2.580012 45 H 4.099139 4.604481 3.798623 2.526105 3.094597 46 H 4.288508 7.319821 6.177252 2.624024 3.062932 47 H 4.442082 8.545883 6.759355 3.893934 2.514804 48 H 3.111729 7.776588 5.647145 3.725467 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304698 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294405 4.960135 4.302289 0.000000 40 H 4.753687 4.298188 4.959725 2.479197 0.000000 41 H 8.257287 8.866605 10.172117 7.449964 5.536381 42 H 11.070703 12.230981 13.937738 11.671676 9.565991 43 H 9.655827 11.097102 13.091938 11.581356 9.260949 44 H 5.955676 7.009106 8.973043 8.261436 6.070473 45 H 4.829038 5.474614 7.277603 6.601063 4.538367 46 H 5.804399 6.861011 8.438249 6.353356 4.009206 47 H 5.388536 6.968879 8.867513 7.527459 5.132977 48 H 6.710719 8.105455 9.918210 8.070821 5.680659 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484844 5.966572 4.506740 0.000000 45 H 4.552395 7.169211 6.066720 1.778070 0.000000 46 H 3.522713 6.479650 6.126808 4.755428 4.377633 47 H 4.895985 6.910687 6.020172 4.915368 4.848564 48 H 3.518273 5.183630 4.622059 4.442284 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358980 0.0722488 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8915532806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000043 0.000004 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1693. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2403 618. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1693. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2429 2174. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000045 -0.000003053 -0.000001280 2 9 -0.000000980 -0.000001285 -0.000000221 3 9 0.000001016 0.000002929 0.000000944 4 8 0.000000352 0.000000895 0.000000233 5 7 -0.000001882 0.000000631 0.000000821 6 7 -0.000002123 0.000001513 0.000001236 7 7 -0.000002917 0.000002018 0.000001611 8 7 0.000000610 -0.000000774 -0.000000506 9 7 0.000001323 0.000001253 0.000000142 10 6 -0.000002586 0.000002215 0.000001725 11 6 -0.000002622 0.000001357 0.000001232 12 6 -0.000001328 -0.000000267 0.000000235 13 6 -0.000000069 0.000000040 0.000000013 14 6 0.000000505 -0.000001127 -0.000000629 15 6 0.000001817 -0.000000882 -0.000000917 16 6 0.000000430 -0.000001565 -0.000000775 17 6 0.000000152 -0.000002620 -0.000001083 18 6 0.000000471 -0.000001489 -0.000000808 19 6 0.000001011 0.000000831 -0.000000058 20 6 0.000000625 -0.000000926 -0.000000563 21 6 0.000000184 -0.000001482 -0.000000674 22 6 0.000000541 -0.000000959 -0.000000491 23 6 0.000000981 0.000000191 -0.000000167 24 6 0.000001353 0.000000714 0.000000055 25 6 0.000001170 0.000000208 -0.000000245 26 6 -0.000000044 0.000000344 0.000000175 27 6 0.000000478 0.000001497 0.000000473 28 6 0.000000555 0.000001798 0.000000561 29 6 0.000000067 0.000001175 0.000000484 30 6 -0.000000434 0.000000082 0.000000154 31 6 -0.000000489 -0.000000346 0.000000005 32 1 -0.000002794 0.000002934 0.000002012 33 1 -0.000002580 0.000000806 0.000001062 34 1 0.000000568 0.000000532 0.000000102 35 1 0.000000135 -0.000001713 -0.000000746 36 1 0.000000039 -0.000003301 -0.000001368 37 1 -0.000000283 -0.000002262 -0.000000873 38 1 0.000000061 -0.000001287 -0.000000568 39 1 0.000001812 0.000001593 0.000000152 40 1 0.000001499 0.000000584 -0.000000214 41 1 0.000000883 0.000002029 0.000000610 42 1 0.000000136 0.000001517 0.000000594 43 1 -0.000000801 -0.000000450 0.000000052 44 1 -0.000001848 -0.000000878 0.000000118 45 1 -0.000001493 -0.000000583 0.000000185 46 1 0.000002246 -0.000000198 -0.000000705 47 1 0.000002264 -0.000001638 -0.000001317 48 1 0.000001940 -0.000000602 -0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000046 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= -9.55D-12 DEPred=-1.56D-11 R= 6.11D-01 Trust test= 6.11D-01 RLast= 8.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.78048052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799754D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 0.00000 0.00000 -0.00000 -0.00000 1.91079 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 -0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 -0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 -0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12095 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23713 0.00000 0.00000 -0.00001 -0.00001 1.23712 D6 -0.88267 -0.00000 0.00000 -0.00001 -0.00001 -0.88268 D7 -2.98086 -0.00000 0.00000 -0.00001 -0.00001 -2.98087 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 -0.00000 -0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 -0.00000 -0.00000 -3.07922 D13 0.07109 -0.00000 0.00000 -0.00000 -0.00000 0.07109 D14 -1.57195 -0.00000 0.00000 -0.00001 -0.00001 -1.57195 D15 2.57305 -0.00000 0.00000 -0.00001 -0.00001 2.57305 D16 0.52042 -0.00000 0.00000 -0.00001 -0.00001 0.52041 D17 1.49294 -0.00000 0.00000 -0.00000 -0.00000 1.49294 D18 -0.64524 -0.00000 0.00000 -0.00000 -0.00000 -0.64525 D19 -2.69788 -0.00000 0.00000 -0.00000 -0.00000 -2.69788 D20 -0.00318 0.00000 0.00000 -0.00000 -0.00000 -0.00318 D21 3.13163 0.00000 0.00000 0.00000 0.00000 3.13164 D22 -0.00108 0.00000 0.00000 0.00000 0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 -0.00000 0.00000 -0.00000 -0.00000 0.00505 D25 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D26 -0.00670 0.00000 0.00000 -0.00000 -0.00000 -0.00670 D27 -3.12766 0.00000 0.00000 0.00000 0.00000 -3.12765 D28 0.01258 0.00000 0.00000 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0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.301654D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963036 7.947571 6.664986 2 9 0 -2.011440 10.803146 2.889704 3 9 0 2.350539 9.529345 -0.057309 4 8 0 1.107029 8.410695 4.442321 5 7 0 1.134123 11.170787 5.057469 6 7 0 2.182748 10.901546 5.860788 7 7 0 2.701566 12.555813 4.412612 8 7 0 -0.483074 7.355942 6.490680 9 7 0 3.712688 4.224849 12.039283 10 6 0 3.095439 11.756226 5.439159 11 6 0 1.462040 12.153127 4.199048 12 6 0 -0.086764 10.392976 5.137941 13 6 0 -0.044985 9.172826 4.182740 14 6 0 -1.330244 8.307982 4.366147 15 6 0 -1.303583 7.079396 3.446998 16 6 0 -1.463260 7.860872 5.798779 17 6 0 -2.194685 7.256013 8.035870 18 6 0 -0.875999 7.013160 7.769690 19 6 0 2.938072 4.698165 11.320437 20 6 0 0.107471 6.424419 8.696819 21 6 0 -0.142977 6.371994 10.074303 22 6 0 0.779615 5.803767 10.938391 23 6 0 1.975758 5.285673 10.427632 24 6 0 2.242377 5.340138 9.055288 25 6 0 1.310149 5.907455 8.199256 26 6 0 0.061129 9.664451 2.744142 27 6 0 1.175351 9.353121 1.965876 28 6 0 1.265924 9.842407 0.671865 29 6 0 0.286746 10.640923 0.103433 30 6 0 -0.829753 10.957555 0.870865 31 6 0 -0.920161 10.467480 2.162845 32 1 0 4.075893 11.809040 5.890728 33 1 0 0.774304 12.537267 3.458015 34 1 0 0.973666 7.975170 5.303825 35 1 0 -2.195491 8.928277 4.118787 36 1 0 -2.751195 7.051540 8.938437 37 1 0 -1.057053 6.792571 10.479368 38 1 0 0.584421 5.766316 12.004028 39 1 0 3.171347 4.937350 8.667815 40 1 0 1.505773 5.947131 7.133988 41 1 0 1.965647 8.736304 2.373698 42 1 0 0.400125 11.002524 -0.911412 43 1 0 -1.629014 11.578365 0.483631 44 1 0 -0.935058 11.038170 4.903725 45 1 0 -0.171285 10.052966 6.171620 46 1 0 -0.415666 6.478944 3.655598 47 1 0 -2.191459 6.465229 3.611229 48 1 0 -1.283117 7.386024 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828312 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660488 4.226026 4.800454 0.000000 5 N 5.455267 3.837829 5.507718 2.827941 0.000000 6 N 5.987636 5.140840 6.077414 3.061627 1.348120 7 N 7.641779 5.253905 5.409522 4.441332 2.188839 8 N 2.555507 5.214034 7.458499 2.799412 4.384343 9 N 9.343823 12.639400 13.278579 9.056744 10.180412 10 C 7.260415 5.786907 5.977042 4.017467 2.082111 11 C 6.583984 3.949924 5.078409 3.767096 1.345142 12 C 4.072445 2.987840 5.803183 2.416292 1.449838 13 C 4.022166 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978214 5.882759 2.440626 3.840142 15 C 3.723300 3.831183 5.624502 2.928152 5.027476 16 C 1.734116 4.173751 7.184889 2.957816 4.272175 17 C 1.716956 6.252900 9.556498 5.014799 5.939469 18 C 2.539531 6.282316 8.831967 4.117874 5.355613 19 C 8.188708 11.525872 12.374918 8.027707 9.185523 20 C 3.984514 7.575330 9.555452 4.800538 6.068517 21 C 4.696660 8.645503 10.901195 6.118663 7.058896 22 C 6.071682 9.877507 11.715509 7.007296 7.969682 23 C 6.755360 10.156802 11.317385 6.807672 8.011340 24 C 6.293534 9.271130 10.029984 5.656572 7.155924 25 C 4.977566 7.949345 9.075867 4.519074 6.132248 26 C 5.240826 2.369252 3.620467 2.355763 2.961730 27 C 6.417433 3.621003 2.346359 2.650587 3.586580 28 C 7.575751 4.072216 1.343909 4.036259 4.584265 29 C 7.801871 3.615422 2.349614 4.946991 5.053837 30 C 6.868969 2.344341 3.607707 4.795093 4.629247 31 C 5.549104 1.353472 4.062838 3.679113 3.618504 32 H 8.065788 6.861020 6.599470 4.739282 3.123412 33 H 6.731840 3.330243 4.887701 4.255368 2.134242 34 H 4.165470 4.768258 5.749173 0.974504 3.209113 35 H 2.834438 2.249368 6.202213 3.358453 4.122658 36 H 2.452820 7.156044 10.634409 6.078508 6.864823 37 H 4.417726 8.637046 11.407155 6.614191 7.305273 38 H 6.771092 10.732151 12.757563 8.027781 8.818456 39 H 7.120632 9.729102 9.893833 5.846395 7.486029 40 H 4.918534 7.346130 8.078406 3.670589 5.633529 41 H 6.582490 4.511688 2.585894 2.263282 3.717630 42 H 8.834330 4.505982 2.589182 5.989970 6.016195 43 H 7.291874 2.556638 4.508652 5.761188 5.359201 44 H 4.094696 2.295674 6.138694 3.359559 2.079118 45 H 3.531284 3.836655 6.740426 2.705849 2.048157 46 H 4.207419 4.672453 5.544593 2.582478 5.136193 47 H 3.481106 4.401197 6.593688 3.918619 5.940823 48 H 4.619264 3.528193 4.881585 3.307359 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480478 6.441969 0.000000 9 N 9.224576 11.339905 7.628575 0.000000 10 C 1.319566 1.359512 5.768359 10.033159 0.000000 11 C 2.201648 1.320678 5.661099 11.375073 2.088874 12 C 2.435537 3.602604 3.348215 10.005506 3.474997 13 C 3.281328 4.363597 2.969778 10.016379 4.256149 14 C 4.615370 5.856768 2.477442 10.048889 5.712129 15 C 5.708741 6.853085 3.164445 10.350786 6.722562 16 C 4.747938 6.427263 1.301709 8.885662 6.007067 17 C 6.097771 8.073980 2.308075 7.753214 7.414866 18 C 5.302771 7.402023 1.381215 6.860040 6.610626 19 C 8.298205 10.465018 6.488033 1.157928 9.188603 20 C 5.691617 7.916928 2.466481 5.385886 6.925928 21 C 6.609050 8.853574 3.731778 4.830894 7.807807 22 C 7.330633 9.584874 4.877065 3.508256 8.428307 23 C 7.241335 9.463731 5.082466 2.596092 8.246612 24 C 6.413863 8.592512 4.250737 3.508548 7.414195 25 C 5.583081 7.776591 2.869319 4.832098 6.709211 26 C 3.968016 4.256251 4.434176 11.372018 4.565707 27 C 4.310778 4.309650 5.216603 11.584938 4.639542 28 C 5.374687 4.839093 6.565068 12.913629 5.453157 29 C 6.067115 5.297847 7.223617 13.977396 6.132098 30 C 5.829034 5.250582 6.683870 13.809296 6.075715 31 C 4.846776 4.747577 5.348165 12.568920 5.340425 32 H 2.099629 2.152039 6.401111 9.770190 1.080738 33 H 3.229956 2.150800 6.133856 12.303193 3.150020 34 H 3.214928 4.976162 1.978424 8.181293 4.337813 35 H 5.108556 6.101354 3.321218 10.943632 6.142852 36 H 6.974113 8.972887 3.350902 7.706310 8.280226 37 H 6.979346 9.173206 4.068964 5.637106 8.202730 38 H 8.164841 10.402364 5.836391 3.487609 9.234812 39 H 6.665460 8.738903 4.893291 3.488195 7.545002 40 H 5.159996 7.246412 2.520735 5.647889 6.256603 41 H 4.110378 4.391742 4.985096 10.808743 4.448979 42 H 7.003616 6.004546 8.298709 14.987677 6.939923 43 H 6.625816 5.928425 7.431465 14.701737 6.849040 44 H 3.264254 3.971079 4.035037 10.905919 4.128826 45 H 2.521543 4.196621 2.733670 9.136830 3.756206 46 H 5.583370 6.871575 2.968393 9.613034 6.584729 47 H 6.623829 7.853606 3.464562 10.531399 7.699823 48 H 6.029619 6.830795 4.169443 11.308826 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559964 0.000000 15 C 5.827264 3.914045 2.551046 1.534591 0.000000 16 C 5.435069 2.956856 2.518792 1.506664 2.483360 17 C 7.216271 4.762547 4.810613 3.914175 4.677927 18 C 6.680956 4.355703 4.268600 3.669742 4.344293 19 C 10.414860 8.933295 8.936886 8.922525 9.254887 20 C 7.408299 5.334115 5.287144 4.936553 5.475462 21 C 8.397392 6.367034 6.524168 6.143345 6.765249 22 C 9.284332 7.446924 7.594033 7.342819 7.879588 23 C 9.285531 7.636712 7.628370 7.536949 7.918381 24 C 8.402905 6.804534 6.607817 6.599982 6.859429 25 C 7.418433 5.607398 5.350834 5.237072 5.548783 26 C 3.205123 2.506570 1.523981 2.531171 3.006485 27 C 3.592949 3.568785 2.536968 3.623758 3.675413 28 C 4.221245 4.698801 3.806976 4.768886 4.683798 29 C 4.521298 5.054429 4.348114 5.121328 5.137417 30 C 4.214085 4.367919 3.843128 4.414490 4.679861 31 C 3.558428 3.090517 2.553828 3.112256 3.643511 32 H 3.132476 4.460902 5.181552 6.618768 7.568363 33 H 1.081515 2.856847 3.537785 4.810476 5.840042 34 H 4.349065 2.645339 1.931025 2.509583 3.071820 35 H 4.876847 2.762381 2.165312 1.092980 2.159899 36 H 8.138756 5.719104 5.868567 4.950109 5.679107 37 H 8.632717 6.514232 6.807159 6.304171 7.042533 38 H 10.123205 8.306601 8.554122 8.274251 8.860671 39 H 8.657889 7.269055 6.957007 7.080242 7.202103 40 H 6.865142 5.126980 4.638946 4.612760 4.771624 41 H 3.906431 3.820733 2.739676 3.875076 3.819055 42 H 5.344937 6.099450 5.431050 6.173116 6.106496 43 H 4.867165 5.044431 4.688195 5.085135 5.397052 44 H 2.736016 1.091208 2.188963 2.810532 4.234355 45 H 3.312019 1.091441 2.178588 2.765482 4.189008 46 H 6.001455 4.198233 2.769888 2.164881 1.091995 47 H 6.785704 4.710391 3.502151 2.169638 1.092015 48 H 5.788088 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402285 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539918 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861019 6.236317 5.758791 10.319575 6.777486 27 C 4.886739 7.252574 6.585416 10.596396 7.417766 28 C 6.136789 8.537788 7.935464 11.943676 8.799122 29 C 6.574813 8.974334 8.560615 12.967925 9.573783 30 C 5.854495 8.179349 7.946960 12.750295 9.092484 31 C 4.506593 6.813982 6.585665 11.490537 7.752108 32 H 6.802846 8.040637 7.145082 9.018920 7.253735 33 H 5.688105 7.593635 7.199291 11.311547 8.078158 34 H 2.489308 4.244963 3.229119 7.127221 3.829821 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734898 2.724664 4.588569 2.160818 38 H 6.861871 5.068422 4.649415 2.673559 3.405615 39 H 6.185299 5.879613 4.636445 2.673580 3.405811 40 H 3.776287 4.027401 2.685772 4.597581 2.150696 41 H 4.924934 7.180517 6.337263 9.863889 6.984231 42 H 7.639951 10.041078 9.638726 13.993007 10.647196 43 H 6.488299 8.720036 8.631036 13.624676 9.850634 44 H 3.342954 5.069684 4.941452 9.816873 6.063095 45 H 2.571670 3.923330 3.505833 8.053093 4.429524 46 H 2.756883 4.791193 4.174092 8.553858 5.068585 47 H 2.695083 4.494753 4.395846 9.426903 5.581216 48 H 3.437678 5.711755 5.399164 10.229281 6.520978 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038232 9.086628 9.048509 7.955381 6.740425 27 C 8.739089 9.657150 9.422637 8.215981 7.123609 28 C 10.120998 11.043037 10.790861 9.565860 8.493963 29 C 10.854798 11.875913 11.752469 10.585770 9.433738 30 C 10.305450 11.423952 11.461803 10.391253 9.153578 31 C 8.942493 10.082146 10.175665 9.154073 7.887101 32 H 8.053734 8.509269 8.218783 7.431212 6.914286 33 H 9.089953 10.064595 10.129396 9.234899 8.168286 34 H 5.155048 6.041604 5.872902 4.756732 3.573819 35 H 6.798203 8.069748 8.394606 7.545758 6.169692 36 H 2.924854 4.245394 5.261185 5.279991 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326798 9.130192 8.762009 7.500278 6.509162 42 H 11.934098 12.945614 12.796051 11.609979 10.478174 43 H 11.013427 12.183985 12.307539 11.286118 10.016424 44 H 7.009669 8.170451 8.489854 7.732990 6.498131 45 H 5.364819 6.456160 6.741699 6.029266 4.846773 46 H 6.425385 7.411048 7.280333 6.125253 4.893859 47 H 6.780582 7.934238 8.075915 7.110733 5.798479 48 H 7.825672 8.926511 8.915912 7.805336 6.523511 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533408 5.463437 6.245006 7.015334 7.070320 33 H 3.044882 3.539224 3.907249 3.884206 3.429553 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022200 4.969739 5.021725 4.065981 36 H 7.287369 8.326562 9.605332 10.008498 9.167039 37 H 8.326568 9.166220 10.530187 11.147898 10.474831 38 H 10.060555 10.676088 12.062209 12.863691 12.365119 39 H 8.191998 8.270370 9.572118 10.686454 10.632220 40 H 5.930954 6.198333 7.549155 8.540867 8.353786 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917603 4.969247 4.035040 45 H 3.457248 4.471185 5.688340 6.113786 5.417552 46 H 3.347467 3.694237 4.800343 5.516641 5.290006 47 H 4.007619 4.731016 5.656739 5.990204 5.435515 48 H 2.667859 3.178203 3.938759 4.281081 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376320 0.000000 33 H 2.971985 4.165201 0.000000 34 H 4.434404 4.966571 4.925392 0.000000 35 H 2.796663 7.125226 4.720287 3.515151 0.000000 36 H 7.805765 8.861798 8.518061 5.285649 5.201920 37 H 9.093308 8.518669 9.254987 5.684066 6.805459 38 H 11.009704 9.277787 10.904869 7.065640 8.938844 39 H 9.467703 7.466629 9.520849 5.037319 8.088517 40 H 7.143597 6.520215 7.581406 2.783088 5.628324 41 H 3.371842 5.124876 4.128240 3.185749 4.516333 42 H 3.388286 7.773728 4.646218 6.937074 6.028484 43 H 2.134549 7.863579 3.942384 6.556769 4.534117 44 H 2.799703 5.165080 2.694306 3.631153 2.580014 45 H 4.099136 4.604479 3.798624 2.526107 3.094586 46 H 4.288501 7.319825 6.177244 2.624040 3.062932 47 H 4.442074 8.545885 6.759354 3.893947 2.514803 48 H 3.111719 7.776597 5.647138 3.725479 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304701 0.000000 38 H 4.709138 2.464189 0.000000 39 H 6.294405 4.960135 4.302288 0.000000 40 H 4.753686 4.298187 4.959725 2.479197 0.000000 41 H 8.257289 8.866606 10.172112 7.449944 5.536365 42 H 11.070710 12.230983 13.937734 11.671658 9.565977 43 H 9.655836 11.097104 13.091935 11.581339 9.260936 44 H 5.955709 7.009121 8.973046 8.261413 6.070454 45 H 4.829054 5.474618 7.277598 6.601038 4.538343 46 H 5.804390 6.861018 8.438263 6.353384 4.009233 47 H 5.388526 6.968885 8.867529 7.527494 5.133010 48 H 6.710713 8.105460 9.918220 8.070842 5.680678 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484832 5.966558 4.506731 0.000000 45 H 4.552395 7.169206 6.066716 1.778070 0.000000 46 H 3.522725 6.479650 6.126800 4.755431 4.377639 47 H 4.895998 6.910690 6.020164 4.915372 4.848563 48 H 3.518289 5.183632 4.622049 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358975 0.0722491 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922787148 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000031 -0.000008 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2237 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2423 621. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 -0.000002854 -0.000001180 2 9 -0.000001025 -0.000001335 -0.000000328 3 9 0.000001003 0.000002850 0.000000890 4 8 0.000000488 0.000000877 0.000000218 5 7 -0.000002247 0.000000841 0.000000883 6 7 -0.000001934 0.000001312 0.000001202 7 7 -0.000003065 0.000002310 0.000001854 8 7 0.000000635 -0.000000990 -0.000000669 9 7 0.000001281 0.000001186 0.000000199 10 6 -0.000002566 0.000002231 0.000001504 11 6 -0.000002323 0.000001101 0.000001096 12 6 -0.000001413 -0.000000238 0.000000297 13 6 -0.000000115 -0.000000215 0.000000101 14 6 0.000000586 -0.000001038 -0.000000551 15 6 0.000001793 -0.000000886 -0.000000867 16 6 0.000000347 -0.000001490 -0.000000737 17 6 0.000000128 -0.000002625 -0.000001174 18 6 0.000000397 -0.000001512 -0.000000657 19 6 0.000001040 0.000000875 -0.000000161 20 6 0.000000586 -0.000000888 -0.000000523 21 6 0.000000212 -0.000001409 -0.000000532 22 6 0.000000288 -0.000000839 -0.000000487 23 6 0.000001058 0.000000139 -0.000000104 24 6 0.000001358 0.000000741 -0.000000147 25 6 0.000001390 0.000000071 -0.000000301 26 6 0.000000053 0.000000439 0.000000115 27 6 0.000000484 0.000001446 0.000000511 28 6 0.000000577 0.000001893 0.000000586 29 6 0.000000066 0.000001179 0.000000461 30 6 -0.000000458 0.000000113 0.000000200 31 6 -0.000000440 -0.000000170 -0.000000023 32 1 -0.000002817 0.000002919 0.000002000 33 1 -0.000002567 0.000000828 0.000001107 34 1 0.000000431 0.000000580 0.000000061 35 1 0.000000131 -0.000001785 -0.000000740 36 1 0.000000024 -0.000003286 -0.000001355 37 1 -0.000000269 -0.000002267 -0.000000842 38 1 0.000000015 -0.000001271 -0.000000535 39 1 0.000001837 0.000001548 0.000000102 40 1 0.000001553 0.000000551 -0.000000192 41 1 0.000000834 0.000002015 0.000000593 42 1 0.000000115 0.000001483 0.000000571 43 1 -0.000000831 -0.000000469 0.000000032 44 1 -0.000001847 -0.000000943 0.000000211 45 1 -0.000001483 -0.000000573 0.000000173 46 1 0.000002287 -0.000000196 -0.000000720 47 1 0.000002332 -0.000001610 -0.000001316 48 1 0.000001951 -0.000000639 -0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003286 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000062 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= 1.23D-11 DEPred=-1.30D-11 R=-9.43D-01 Trust test=-9.43D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.98582362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799753D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 -0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21345 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.754393D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963019 7.947609 6.664998 2 9 0 -2.011434 10.803145 2.889702 3 9 0 2.350540 9.529330 -0.057312 4 8 0 1.107041 8.410707 4.442328 5 7 0 1.134110 11.170811 5.057461 6 7 0 2.182751 10.901578 5.860763 7 7 0 2.701525 12.555864 4.412593 8 7 0 -0.483069 7.355935 6.490682 9 7 0 3.712660 4.224789 12.039281 10 6 0 3.095425 11.756274 5.439126 11 6 0 1.462003 12.153161 4.199042 12 6 0 -0.086765 10.392982 5.137943 13 6 0 -0.044976 9.172831 4.182744 14 6 0 -1.330232 8.307980 4.366150 15 6 0 -1.303557 7.079389 3.447008 16 6 0 -1.463250 7.860878 5.798784 17 6 0 -2.194674 7.256044 8.035882 18 6 0 -0.875992 7.013167 7.769696 19 6 0 2.938051 4.698117 11.320436 20 6 0 0.107472 6.424413 8.696823 21 6 0 -0.142972 6.371999 10.074308 22 6 0 0.779614 5.803759 10.938395 23 6 0 1.975745 5.285640 10.427632 24 6 0 2.242360 5.340096 9.055288 25 6 0 1.310139 5.907426 8.199256 26 6 0 0.061136 9.664453 2.744144 27 6 0 1.175357 9.353119 1.965878 28 6 0 1.265928 9.842398 0.671864 29 6 0 0.286748 10.640911 0.103430 30 6 0 -0.829750 10.957547 0.870862 31 6 0 -0.920154 10.467478 2.162844 32 1 0 4.075884 11.809098 5.890682 33 1 0 0.774250 12.537299 3.458023 34 1 0 0.973675 7.975176 5.303829 35 1 0 -2.195481 8.928268 4.118782 36 1 0 -2.751182 7.051584 8.938452 37 1 0 -1.057039 6.792594 10.479375 38 1 0 0.584423 5.766315 12.004032 39 1 0 3.171321 4.937288 8.667812 40 1 0 1.505759 5.947093 7.133988 41 1 0 1.965653 8.736302 2.373701 42 1 0 0.400125 11.002505 -0.911419 43 1 0 -1.629012 11.578353 0.483626 44 1 0 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6.252893 9.556494 5.014797 5.939461 18 C 2.539531 6.282317 8.831966 4.117877 5.355626 19 C 8.188707 11.525886 12.374931 8.027720 9.185577 20 C 3.984514 7.575336 9.555455 4.800544 6.068545 21 C 4.696659 8.645506 10.901195 6.118665 7.058916 22 C 6.071681 9.877514 11.715513 7.007301 7.969711 23 C 6.755359 10.156814 11.317395 6.807683 8.011387 24 C 6.293534 9.271145 10.029998 5.656589 7.155982 25 C 4.977567 7.949358 9.075877 4.519090 6.132299 26 C 5.240817 2.369252 3.620467 2.355764 2.961726 27 C 6.417425 3.621003 2.346359 2.650587 3.586585 28 C 7.575743 4.072216 1.343909 4.036259 4.584269 29 C 7.801862 3.615422 2.349614 4.946992 5.053834 30 C 6.868958 2.344340 3.607707 4.795094 4.629237 31 C 5.549092 1.353472 4.062838 3.679113 3.618492 32 H 8.065781 6.860997 6.599454 4.739285 3.123412 33 H 6.731799 3.330212 4.887755 4.255393 2.134242 34 H 4.165465 4.768259 5.749172 0.974504 3.209130 35 H 2.834436 2.249372 6.202205 3.358453 4.122657 36 H 2.452820 7.156034 10.634404 6.078506 6.864810 37 H 4.417725 8.637045 11.407151 6.614187 7.305277 38 H 6.771091 10.732156 12.757565 8.027784 8.818480 39 H 7.120633 9.729121 9.893852 5.846418 7.486098 40 H 4.918536 7.346146 8.078420 3.670613 5.633588 41 H 6.582483 4.511688 2.585895 2.263282 3.717642 42 H 8.834321 4.505982 2.589182 5.989971 6.016193 43 H 7.291862 2.556638 4.508652 5.761189 5.359189 44 H 4.094650 2.295675 6.138713 3.359560 2.079118 45 H 3.531262 3.836661 6.740428 2.705841 2.048158 46 H 4.207436 4.672462 5.544583 2.582473 5.136194 47 H 3.481132 4.401209 6.593675 3.918616 5.940824 48 H 4.619278 3.528208 4.881570 3.307356 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480511 6.441999 0.000000 9 N 9.224653 11.340000 7.628576 0.000000 10 C 1.319566 1.359512 5.768394 10.033260 0.000000 11 C 2.201648 1.320678 5.661121 11.375144 2.088874 12 C 2.435537 3.602604 3.348225 10.005534 3.474997 13 C 3.281323 4.363601 2.969784 10.016393 4.256148 14 C 4.615373 5.856769 2.477441 10.048888 5.712131 15 C 5.708738 6.853088 3.164432 10.350765 6.722561 16 C 4.747949 6.427268 1.301709 8.885662 6.007077 17 C 6.097779 8.073976 2.308075 7.753213 7.414873 18 C 5.302799 7.402045 1.381215 6.860040 6.610656 19 C 8.298279 10.465105 6.488033 1.157928 9.188697 20 C 5.691663 7.916971 2.466481 5.385885 6.925979 21 C 6.609087 8.853608 3.731779 4.830893 7.807851 22 C 7.330682 9.584924 4.877066 3.508256 8.428367 23 C 7.241402 9.463806 5.082466 2.596092 8.246695 24 C 6.413940 8.592599 4.250738 3.508548 7.414289 25 C 5.583150 7.776665 2.869320 4.832098 6.709291 26 C 3.968002 4.256246 4.434181 11.372033 4.565693 27 C 4.310765 4.309661 5.216605 11.584953 4.639533 28 C 5.374672 4.839100 6.565069 12.913645 5.453143 29 C 6.067096 5.297837 7.223619 13.977412 6.132076 30 C 5.829014 5.250560 6.683874 13.809312 6.075689 31 C 4.846758 4.747556 5.348170 12.568936 5.340402 32 H 2.099629 2.152039 6.401149 9.770310 1.080738 33 H 3.229956 2.150799 6.133873 12.303254 3.150019 34 H 3.214944 4.976190 1.978429 8.181306 4.337837 35 H 5.108558 6.101348 3.321219 10.943636 6.142850 36 H 6.974118 8.972877 3.350902 7.706307 8.280229 37 H 6.979368 9.173219 4.068964 5.637105 8.202755 38 H 8.164885 10.402407 5.836391 3.487609 9.234865 39 H 6.665549 8.739010 4.893292 3.488196 7.545114 40 H 5.160072 7.246496 2.520737 5.647889 6.256691 41 H 4.110371 4.391770 4.985097 10.808757 4.448983 42 H 7.003598 6.004537 8.298710 14.987693 6.939901 43 H 6.625796 5.928395 7.431469 14.701753 6.849011 44 H 3.264256 3.971077 4.035036 10.905938 4.128826 45 H 2.521547 4.196622 2.733682 9.136851 3.756209 46 H 5.583365 6.871583 2.968377 9.613008 6.584729 47 H 6.623829 7.853608 3.464543 10.531366 7.699824 48 H 6.029613 6.830796 4.169433 11.308806 6.893039 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339703 1.550136 0.000000 14 C 4.754988 2.547373 1.559964 0.000000 15 C 5.827267 3.914045 2.551046 1.534591 0.000000 16 C 5.435068 2.956852 2.518791 1.506664 2.483360 17 C 7.216258 4.762532 4.810608 3.914174 4.677932 18 C 6.680968 4.355703 4.268602 3.669741 4.344286 19 C 10.414924 8.933320 8.936899 8.922524 9.254866 20 C 7.408329 5.334125 5.287150 4.936552 5.475449 21 C 8.397412 6.367037 6.524170 6.143344 6.765239 22 C 9.284365 7.446934 7.594039 7.342818 7.879575 23 C 9.285586 7.636733 7.628381 7.536948 7.918363 24 C 8.402972 6.804562 6.607833 6.599982 6.859407 25 C 7.418490 5.607423 5.350849 5.237072 5.548762 26 C 3.205125 2.506572 1.523981 2.531171 3.006487 27 C 3.592969 3.568791 2.536969 3.623754 3.675406 28 C 4.221263 4.698807 3.806976 4.768882 4.683792 29 C 4.521301 5.054435 4.348115 5.121325 5.137415 30 C 4.214073 4.367922 3.843129 4.414490 4.679865 31 C 3.558413 3.090518 2.553829 3.112258 3.643518 32 H 3.132475 4.460902 5.181549 6.618770 7.568361 33 H 1.081515 2.856847 3.537795 4.810475 5.840050 34 H 4.349089 2.645342 1.931025 2.509579 3.071808 35 H 4.876840 2.762384 2.165312 1.092980 2.159899 36 H 8.138736 5.719084 5.868560 4.950109 5.679115 37 H 8.632719 6.514225 6.807156 6.304170 7.042528 38 H 10.123232 8.306607 8.554125 8.274250 8.860660 39 H 8.657973 7.269091 6.957027 7.080242 7.202077 40 H 6.865210 5.127012 4.638966 4.612760 4.771600 41 H 3.906464 3.820739 2.739676 3.875070 3.819043 42 H 5.344942 6.099456 5.431050 6.173113 6.106493 43 H 4.867145 5.044433 4.688196 5.085136 5.397058 44 H 2.736013 1.091208 2.188963 2.810526 4.234352 45 H 3.312018 1.091441 2.178587 2.765486 4.189008 46 H 6.001463 4.198230 2.769887 2.164881 1.091995 47 H 6.785705 4.710391 3.502150 2.169638 1.092015 48 H 5.788093 4.239788 2.812115 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608793 5.702117 0.000000 20 C 3.595723 2.535414 1.474245 4.227957 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939363 3.765107 2.454999 2.421154 25 C 4.155710 3.758879 2.487238 3.722135 1.400448 26 C 3.861018 6.236313 5.758793 10.319588 6.777491 27 C 4.886737 7.252570 6.585416 10.596409 7.417770 28 C 6.136786 8.537784 7.935464 11.943689 8.799126 29 C 6.574811 8.974329 8.560615 12.967938 9.573787 30 C 5.854493 8.179343 7.946960 12.750309 9.092488 31 C 4.506592 6.813976 6.585666 11.490551 7.752113 32 H 6.802859 8.040652 7.145119 9.019032 7.253796 33 H 5.688099 7.593612 7.199295 11.311602 8.078180 34 H 2.489306 4.244961 3.229122 7.127233 3.829828 35 H 2.120823 4.259108 4.328722 9.803629 5.703625 36 H 3.488731 1.079879 2.209933 6.601517 2.936602 37 H 4.818109 2.734897 2.724664 4.588568 2.160819 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776289 4.027402 2.685773 4.597580 2.150696 41 H 4.924931 7.180514 6.337263 9.863902 6.984235 42 H 7.639948 10.041072 9.638726 13.993021 10.647200 43 H 6.488298 8.720029 8.631036 13.624690 9.850639 44 H 3.342937 5.069653 4.941439 9.816889 6.063094 45 H 2.571669 3.923316 3.505834 8.053112 4.429533 46 H 2.756883 4.791199 4.174084 8.553832 5.068569 47 H 2.695082 4.494760 4.395836 9.426872 5.581197 48 H 3.437678 5.711760 5.399158 10.229262 6.520967 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417267 2.791968 2.407345 1.386971 0.000000 26 C 8.038234 9.086634 9.048520 7.955396 6.740438 27 C 8.739091 9.657154 9.422648 8.215995 7.123621 28 C 10.120999 11.043042 10.790872 9.565874 8.493975 29 C 10.854800 11.875918 11.752480 10.585784 9.433749 30 C 10.305451 11.423957 11.461814 10.391267 9.153590 31 C 8.942495 10.082151 10.175677 9.154088 7.887113 32 H 8.053789 8.509342 8.218881 7.431321 6.914376 33 H 9.089964 10.064619 10.129442 9.234958 8.168334 34 H 5.155051 6.041610 5.872913 4.756748 3.573835 35 H 6.798206 8.069750 8.394609 7.545761 6.169695 36 H 2.924853 4.245392 5.261183 5.279991 4.283671 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409621 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326799 9.130196 8.762020 7.500293 6.509174 42 H 11.934099 12.945619 12.796062 11.609993 10.478185 43 H 11.013429 12.183990 12.307550 11.286132 10.016436 44 H 7.009660 8.170450 8.489865 7.733009 6.498145 45 H 5.364821 6.456167 6.741716 6.029290 4.846795 46 H 6.425372 7.411031 7.280309 6.125225 4.893834 47 H 6.780569 7.934218 8.075887 7.110699 5.798448 48 H 7.825664 8.926499 8.915895 7.805316 6.523493 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432437 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533390 5.463422 6.244984 7.015305 7.070289 33 H 3.044897 3.539263 3.907291 3.884230 3.429553 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742977 4.022194 4.969732 5.021719 4.065978 36 H 7.287363 8.326557 9.605327 10.008492 9.167031 37 H 8.326565 9.166216 10.530184 11.147895 10.474828 38 H 10.060558 10.676091 12.062212 12.863695 12.365123 39 H 8.192018 8.270390 9.572137 10.686473 10.632239 40 H 5.930972 6.198350 7.549170 8.540882 8.353801 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746514 3.990524 4.917619 4.969263 4.035053 45 H 3.457249 4.471185 5.688343 6.113790 5.417557 46 H 3.347469 3.694231 4.800338 5.516640 5.290010 47 H 4.007620 4.731009 5.656732 5.990202 5.435520 48 H 2.667861 3.178195 3.938750 4.281080 3.911021 31 32 33 34 35 31 C 0.000000 32 H 6.376294 0.000000 33 H 2.971978 4.165201 0.000000 34 H 4.434404 4.966594 4.925417 0.000000 35 H 2.796662 7.125226 4.720276 3.515149 0.000000 36 H 7.805758 8.861810 8.518030 5.285647 5.201920 37 H 9.093305 8.518704 9.254979 5.684064 6.805461 38 H 11.009708 9.277855 10.904886 7.065643 8.938847 39 H 9.467722 7.466757 9.520925 5.037340 8.088520 40 H 7.143613 6.520311 7.581467 2.783113 5.628326 41 H 3.371842 5.124872 4.128289 3.185747 4.516326 42 H 3.388286 7.773698 4.646244 6.937073 6.028478 43 H 2.134549 7.863546 3.942371 6.556769 4.534115 44 H 2.799712 5.165081 2.694302 3.631153 2.580009 45 H 4.099140 4.604482 3.798622 2.526104 3.094597 46 H 4.288507 7.319823 6.177258 2.624024 3.062932 47 H 4.442081 8.545885 6.759357 3.893934 2.514804 48 H 3.111729 7.776588 5.647150 3.725467 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709136 2.464188 0.000000 39 H 6.294404 4.960135 4.302289 0.000000 40 H 4.753687 4.298188 4.959725 2.479197 0.000000 41 H 8.257286 8.866602 10.172114 7.449965 5.536382 42 H 11.070703 12.230980 13.937737 11.671677 9.565991 43 H 9.655827 11.097101 13.091939 11.581357 9.260950 44 H 5.955672 7.009102 8.973041 8.261440 6.070476 45 H 4.829036 5.474611 7.277602 6.601068 4.538371 46 H 5.804400 6.861011 8.438248 6.353352 4.009202 47 H 5.388538 6.968881 8.867513 7.527454 5.132972 48 H 6.710720 8.105456 9.918210 8.070819 5.680656 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484845 5.966576 4.506743 0.000000 45 H 4.552393 7.169212 6.066722 1.778070 0.000000 46 H 3.522713 6.479649 6.126806 4.755427 4.377632 47 H 4.895985 6.910686 6.020170 4.915367 4.848564 48 H 3.518274 5.183629 4.622058 4.442283 4.752133 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358980 0.0722487 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8913636257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2987 2521. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2613 502. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000078 -0.000003090 -0.000001301 2 9 -0.000000946 -0.000001286 -0.000000196 3 9 0.000001053 0.000002937 0.000000927 4 8 0.000000326 0.000000862 0.000000219 5 7 -0.000001742 0.000000735 0.000000808 6 7 -0.000002229 0.000001549 0.000001180 7 7 -0.000002832 0.000002012 0.000001389 8 7 0.000000588 -0.000000714 -0.000000282 9 7 0.000001325 0.000001342 0.000000113 10 6 -0.000002651 0.000002140 0.000001923 11 6 -0.000002699 0.000001257 0.000001301 12 6 -0.000001405 -0.000000292 0.000000298 13 6 -0.000000013 0.000000143 -0.000000035 14 6 0.000000508 -0.000001136 -0.000000682 15 6 0.000001916 -0.000000878 -0.000000907 16 6 0.000000539 -0.000001592 -0.000000740 17 6 0.000000255 -0.000002701 -0.000001135 18 6 0.000000542 -0.000001514 -0.000000881 19 6 0.000001274 0.000000601 0.000000217 20 6 0.000000615 -0.000000954 -0.000000588 21 6 0.000000163 -0.000001504 -0.000000818 22 6 0.000000365 -0.000000917 -0.000000435 23 6 0.000000884 0.000000276 -0.000000271 24 6 0.000001431 0.000000766 -0.000000108 25 6 0.000000992 0.000000306 -0.000000227 26 6 -0.000000085 0.000000340 0.000000241 27 6 0.000000491 0.000001504 0.000000422 28 6 0.000000502 0.000001775 0.000000617 29 6 0.000000079 0.000001186 0.000000497 30 6 -0.000000427 0.000000097 0.000000118 31 6 -0.000000514 -0.000000375 0.000000048 32 1 -0.000002766 0.000002952 0.000002004 33 1 -0.000002566 0.000000766 0.000001041 34 1 0.000000561 0.000000525 0.000000122 35 1 0.000000099 -0.000001689 -0.000000770 36 1 0.000000022 -0.000003303 -0.000001385 37 1 -0.000000289 -0.000002315 -0.000000882 38 1 0.000000068 -0.000001325 -0.000000546 39 1 0.000001855 0.000001630 0.000000174 40 1 0.000001514 0.000000608 -0.000000177 41 1 0.000000884 0.000002024 0.000000589 42 1 0.000000135 0.000001533 0.000000600 43 1 -0.000000779 -0.000000439 0.000000047 44 1 -0.000001850 -0.000000852 0.000000084 45 1 -0.000001483 -0.000000571 0.000000162 46 1 0.000002216 -0.000000193 -0.000000711 47 1 0.000002221 -0.000001650 -0.000001303 48 1 0.000001928 -0.000000578 -0.000000761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000731 RMS 0.000000135 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= 5.00D-12 DEPred=-1.75D-11 R=-2.85D-01 Trust test=-2.85D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-3.63294203D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799754D-03 Quartic linear search produced a step of -0.46589. Iteration 1 RMS(Cart)= 0.00001588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 -0.00000 0.00000 3.24458 R3 2.55769 0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 -0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 -0.00000 0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 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3.13787 D100 0.00418 -0.00000 0.00000 -0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 -0.00000 0.00000 0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 0.00000 -0.00000 3.13748 D105 -0.01954 0.00000 -0.00000 -0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 -0.00000 -0.00000 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 -0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 -0.00000 -0.00000 0.00336 D112 -3.13605 0.00000 0.00000 -0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 -0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 -0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 -0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.839037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963026 7.947599 6.664995 2 9 0 -2.011433 10.803152 2.889708 3 9 0 2.350534 9.529330 -0.057313 4 8 0 1.107036 8.410701 4.442326 5 7 0 1.134118 11.170802 5.057460 6 7 0 2.182756 10.901566 5.860765 7 7 0 2.701543 12.555841 4.412588 8 7 0 -0.483073 7.355936 6.490682 9 7 0 3.712673 4.224820 12.039284 10 6 0 3.095435 11.756255 5.439127 11 6 0 1.462018 12.153146 4.199038 12 6 0 -0.086761 10.392979 5.137944 13 6 0 -0.044979 9.172829 4.182743 14 6 0 -1.330236 8.307981 4.366150 15 6 0 -1.303565 7.079391 3.447007 16 6 0 -1.463255 7.860878 5.798784 17 6 0 -2.194681 7.256033 8.035878 18 6 0 -0.875998 7.013162 7.769694 19 6 0 2.938060 4.698140 11.320438 20 6 0 0.107468 6.424413 8.696822 21 6 0 -0.142984 6.371980 10.074305 22 6 0 0.779605 5.803747 10.938392 23 6 0 1.975749 5.285654 10.427634 24 6 0 2.242372 5.340128 9.055291 25 6 0 1.310147 5.907450 8.199259 26 6 0 0.061134 9.664452 2.744145 27 6 0 1.175352 9.353116 1.965877 28 6 0 1.265924 9.842400 0.671864 29 6 0 0.286746 10.640918 0.103433 30 6 0 -0.829750 10.957555 0.870868 31 6 0 -0.920155 10.467482 2.162849 32 1 0 4.075894 11.809075 5.890684 33 1 0 0.774269 12.537283 3.458014 34 1 0 0.973669 7.975170 5.303827 35 1 0 -2.195485 8.928271 4.118783 36 1 0 -2.751190 7.051570 8.938447 37 1 0 -1.057061 6.792554 10.479370 38 1 0 0.584407 5.766288 12.004028 39 1 0 3.171342 4.937340 8.667818 40 1 0 1.505774 5.947132 7.133993 41 1 0 1.965647 8.736296 2.373697 42 1 0 0.400123 11.002515 -0.911414 43 1 0 -1.629010 11.578366 0.483634 44 1 0 -0.935063 11.038165 4.903736 45 1 0 -0.171269 10.052969 6.171624 46 1 0 -0.415645 6.478946 3.655611 47 1 0 -2.191438 6.465220 3.611240 48 1 0 -1.283100 7.386014 2.398832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828302 0.000000 3 F 8.713508 5.416116 0.000000 4 O 4.660486 4.226026 4.800456 0.000000 5 N 5.455253 3.837812 5.507722 2.827946 0.000000 6 N 5.987635 5.140825 6.077403 3.061625 1.348120 7 N 7.641765 5.253877 5.409528 4.441343 2.188839 8 N 2.555507 5.214038 7.458500 2.799418 4.384362 9 N 9.343823 12.639406 13.278589 9.056750 10.180446 10 C 7.260410 5.786885 5.977033 4.017471 2.082112 11 C 6.583964 3.949897 5.078424 3.767107 1.345142 12 C 4.072427 2.987836 5.803189 2.416292 1.449839 13 C 4.022158 2.863011 4.882997 1.405475 2.479374 14 C 2.842634 2.978218 5.882754 2.440625 3.840143 15 C 3.723311 3.831195 5.624492 2.928147 5.027475 16 C 1.734116 4.173751 7.184886 2.957816 4.272178 17 C 1.716956 6.252894 9.556495 5.014798 5.939468 18 C 2.539531 6.282316 8.831967 4.117877 5.355627 19 C 8.188709 11.525877 12.374927 8.027713 9.185556 20 C 3.984514 7.575332 9.555456 4.800543 6.068539 21 C 4.696659 8.645508 10.901201 6.118670 7.058924 22 C 6.071682 9.877513 11.715517 7.007303 7.969713 23 C 6.755360 10.156806 11.317392 6.807678 8.011371 24 C 6.293536 9.271133 10.029989 5.656576 7.155951 25 C 4.977568 7.949347 9.075869 4.519077 6.132271 26 C 5.240819 2.369252 3.620467 2.355764 2.961724 27 C 6.417427 3.621003 2.346359 2.650588 3.586582 28 C 7.575744 4.072216 1.343909 4.036260 4.584264 29 C 7.801863 3.615422 2.349614 4.946992 5.053830 30 C 6.868960 2.344341 3.607707 4.795094 4.629234 31 C 5.549095 1.353472 4.062838 3.679113 3.618491 32 H 8.065789 6.860998 6.599453 4.739283 3.123412 33 H 6.731812 3.330213 4.887731 4.255383 2.134242 34 H 4.165466 4.768258 5.749173 0.974504 3.209128 35 H 2.834437 2.249373 6.202205 3.358453 4.122659 36 H 2.452820 7.156035 10.634405 6.078507 6.864819 37 H 4.417724 8.637053 11.407162 6.614198 7.305301 38 H 6.771091 10.732157 12.757572 8.027789 8.818489 39 H 7.120634 9.729103 9.893837 5.846398 7.486054 40 H 4.918537 7.346130 8.078406 3.670590 5.633546 41 H 6.582485 4.511688 2.585894 2.263284 3.717640 42 H 8.834322 4.505982 2.589182 5.989971 6.016188 43 H 7.291864 2.556638 4.508652 5.761189 5.359186 44 H 4.094663 2.295672 6.138709 3.359560 2.079119 45 H 3.531274 3.836658 6.740427 2.705842 2.048157 46 H 4.207432 4.672462 5.544583 2.582471 5.136191 47 H 3.481123 4.401212 6.593677 3.918614 5.940823 48 H 4.619272 3.528209 4.881573 3.307356 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480506 6.441993 0.000000 9 N 9.224623 11.339965 7.628575 0.000000 10 C 1.319566 1.359512 5.768387 10.033223 0.000000 11 C 2.201648 1.320678 5.661116 11.375116 2.088874 12 C 2.435537 3.602604 3.348223 10.005518 3.474997 13 C 3.281324 4.363598 2.969783 10.016385 4.256147 14 C 4.615373 5.856767 2.477441 10.048887 5.712131 15 C 5.708738 6.853083 3.164434 10.350771 6.722559 16 C 4.747949 6.427267 1.301709 8.885662 6.007076 17 C 6.097784 8.073983 2.308075 7.753215 7.414879 18 C 5.302797 7.402044 1.381215 6.860040 6.610654 19 C 8.298253 10.465075 6.488033 1.157928 9.188665 20 C 5.691655 7.916963 2.466480 5.385886 6.925970 21 C 6.609094 8.853616 3.731780 4.830894 7.807858 22 C 7.330681 9.584923 4.877066 3.508256 8.428365 23 C 7.241381 9.463782 5.082466 2.596092 8.246670 24 C 6.413902 8.592558 4.250736 3.508548 7.414246 25 C 5.583116 7.776629 2.869318 4.832098 6.709254 26 C 3.968004 4.256242 4.434180 11.372025 4.565693 27 C 4.310767 4.309652 5.216605 11.584946 4.639532 28 C 5.374673 4.839089 6.565070 12.913637 5.453141 29 C 6.067096 5.297828 7.223619 13.977404 6.132074 30 C 5.829014 5.250555 6.683873 13.809303 6.075689 31 C 4.846759 4.747554 5.348168 12.568927 5.340403 32 H 2.099629 2.152039 6.401143 9.770268 1.080738 33 H 3.229956 2.150799 6.133868 12.303229 3.150019 34 H 3.214944 4.976184 1.978427 8.181299 4.337833 35 H 5.108560 6.101350 3.321220 10.943634 6.142852 36 H 6.974124 8.972887 3.350902 7.706312 8.280236 37 H 6.979391 9.173246 4.068967 5.637106 8.202780 38 H 8.164892 10.402416 5.836392 3.487609 9.234873 39 H 6.665495 8.738950 4.893289 3.488196 7.545051 40 H 5.160022 7.246444 2.520732 5.647889 6.256636 41 H 4.110374 4.391759 4.985097 10.808751 4.448981 42 H 7.003597 6.004527 8.298711 14.987685 6.939899 43 H 6.625795 5.928392 7.431468 14.701744 6.849010 44 H 3.264255 3.971079 4.035035 10.905924 4.128827 45 H 2.521544 4.196621 2.733680 9.136836 3.756207 46 H 5.583364 6.871574 2.968381 9.613016 6.584725 47 H 6.623829 7.853604 3.464545 10.531375 7.699822 48 H 6.029614 6.830791 4.169435 11.308812 6.893038 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754987 2.547374 1.559964 0.000000 15 C 5.827263 3.914045 2.551045 1.534591 0.000000 16 C 5.435069 2.956853 2.518791 1.506664 2.483360 17 C 7.216266 4.762539 4.810610 3.914174 4.677929 18 C 6.680968 4.355705 4.268602 3.669741 4.344286 19 C 10.414901 8.933307 8.936892 8.922524 9.254872 20 C 7.408323 5.334122 5.287148 4.936552 5.475451 21 C 8.397421 6.367045 6.524175 6.143346 6.765239 22 C 9.284366 7.446936 7.594040 7.342819 7.879576 23 C 9.285568 7.636723 7.628376 7.536948 7.918367 24 C 8.402938 6.804541 6.607821 6.599980 6.859414 25 C 7.418460 5.607404 5.350837 5.237070 5.548769 26 C 3.205119 2.506571 1.523981 2.531170 3.006486 27 C 3.592958 3.568789 2.536969 3.623754 3.675406 28 C 4.221250 4.698805 3.806976 4.768882 4.683792 29 C 4.521291 5.054432 4.348114 5.121326 5.137417 30 C 4.214066 4.367919 3.843128 4.414490 4.679867 31 C 3.558409 3.090516 2.553828 3.112258 3.643519 32 H 3.132475 4.460902 5.181549 6.618770 7.568359 33 H 1.081515 2.856847 3.537789 4.810473 5.840043 34 H 4.349083 2.645342 1.931025 2.509578 3.071807 35 H 4.876842 2.762386 2.165312 1.092980 2.159899 36 H 8.138746 5.719092 5.868563 4.950109 5.679111 37 H 8.632745 6.514244 6.807167 6.304174 7.042526 38 H 10.123242 8.306615 8.554130 8.274252 8.860660 39 H 8.657923 7.269061 6.957009 7.080239 7.202086 40 H 6.865165 5.126982 4.638947 4.612756 4.771610 41 H 3.906453 3.820739 2.739677 3.875071 3.819042 42 H 5.344930 6.099452 5.431050 6.173114 6.106496 43 H 4.867140 5.044430 4.688195 5.085136 5.397061 44 H 2.736016 1.091208 2.188964 2.810528 4.234354 45 H 3.312019 1.091441 2.178587 2.765488 4.189009 46 H 6.001456 4.198230 2.769886 2.164881 1.091994 47 H 6.785702 4.710392 3.502150 2.169638 1.092015 48 H 5.788088 4.239788 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595723 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774170 2.455046 2.421081 23 C 6.315439 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939366 3.765107 2.454999 2.421154 25 C 4.155709 3.758881 2.487238 3.722135 1.400448 26 C 3.861018 6.236314 5.758793 10.319581 6.777489 27 C 4.886737 7.252571 6.585417 10.596403 7.417769 28 C 6.136787 8.537785 7.935465 11.943684 8.799125 29 C 6.574811 8.974330 8.560615 12.967932 9.573786 30 C 5.854494 8.179344 7.946960 12.750301 9.092487 31 C 4.506592 6.813978 6.585666 11.490543 7.752111 32 H 6.802858 8.040656 7.145116 9.018996 7.253785 33 H 5.688100 7.593622 7.199296 11.311580 8.078175 34 H 2.489306 4.244962 3.229122 7.127227 3.829826 35 H 2.120824 4.259109 4.328723 9.803629 5.703625 36 H 3.488730 1.079879 2.209933 6.601522 2.936603 37 H 4.818111 2.734894 2.724665 4.588569 2.160818 38 H 6.861872 5.068421 4.649415 2.673559 3.405615 39 H 6.185298 5.879616 4.636445 2.673580 3.405811 40 H 3.776286 4.027405 2.685773 4.597581 2.150696 41 H 4.924931 7.180515 6.337265 9.863897 6.984235 42 H 7.639948 10.041073 9.638727 13.993015 10.647199 43 H 6.488298 8.720030 8.631036 13.624682 9.850637 44 H 3.342941 5.069662 4.941442 9.816877 6.063092 45 H 2.571672 3.923325 3.505837 8.053099 4.429530 46 H 2.756884 4.791197 4.174086 8.553840 5.068573 47 H 2.695081 4.494754 4.395835 9.426880 5.581199 48 H 3.437677 5.711756 5.399159 10.229268 6.520969 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086635 9.048515 7.955385 6.740428 27 C 8.739096 9.657157 9.422644 8.215985 7.123611 28 C 10.121004 11.043044 10.790868 9.565864 8.493966 29 C 10.854804 11.875920 11.752476 10.585774 9.433740 30 C 10.305455 11.423958 11.461808 10.391256 9.153580 31 C 8.942498 10.082152 10.175671 9.154076 7.887103 32 H 8.053795 8.509339 8.218852 7.431273 6.914336 33 H 9.089973 10.064621 10.129425 9.234927 8.168307 34 H 5.155055 6.041611 5.872908 4.756736 3.573823 35 H 6.798208 8.069752 8.394608 7.545758 6.169692 36 H 2.924852 4.245393 5.261187 5.279996 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326805 9.130200 8.762016 7.500283 6.509165 42 H 11.934104 12.945621 12.796057 11.609983 10.478177 43 H 11.013433 12.183991 12.307544 11.286121 10.016426 44 H 7.009669 8.170453 8.489856 7.732990 6.498129 45 H 5.364829 6.456170 6.741705 6.029268 4.846774 46 H 6.425373 7.411034 7.280316 6.125236 4.893844 47 H 6.780565 7.934218 8.075893 7.110710 5.798459 48 H 7.825664 8.926501 8.915900 7.805323 6.523499 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533391 5.463423 6.244985 7.015305 7.070289 33 H 3.044885 3.539246 3.907269 3.884211 3.429540 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742977 4.022194 4.969732 5.021719 4.065978 36 H 7.287365 8.326559 9.605328 10.008493 9.167032 37 H 8.326576 9.166227 10.530194 11.147905 10.474838 38 H 10.060563 10.676096 12.062218 12.863700 12.365126 39 H 8.192001 8.270373 9.572121 10.686457 10.632222 40 H 5.930954 6.198333 7.549155 8.540868 8.353786 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746512 3.990522 4.917616 4.969259 4.035049 45 H 3.457249 4.471185 5.688341 6.113788 5.417554 46 H 3.347467 3.694229 4.800337 5.516641 5.290011 47 H 4.007621 4.731009 5.656733 5.990205 5.435523 48 H 2.667862 3.178196 3.938752 4.281083 3.911023 31 32 33 34 35 31 C 0.000000 32 H 6.376295 0.000000 33 H 2.971970 4.165201 0.000000 34 H 4.434404 4.966591 4.925409 0.000000 35 H 2.796662 7.125227 4.720278 3.515149 0.000000 36 H 7.805759 8.861816 8.518042 5.285648 5.201920 37 H 9.093315 8.518729 9.255005 5.684074 6.805466 38 H 11.009711 9.277862 10.904896 7.065648 8.938849 39 H 9.467705 7.466687 9.520879 5.037322 8.088516 40 H 7.143597 6.520254 7.581425 2.783088 5.628322 41 H 3.371842 5.124872 4.128271 3.185749 4.516326 42 H 3.388286 7.773697 4.646224 6.937073 6.028478 43 H 2.134549 7.863546 3.942362 6.556769 4.534116 44 H 2.799708 5.165081 2.694306 3.631153 2.580013 45 H 4.099138 4.604480 3.798623 2.526105 3.094600 46 H 4.288507 7.319819 6.177247 2.624023 3.062932 47 H 4.442083 8.545883 6.759353 3.893932 2.514804 48 H 3.111730 7.776588 5.647142 3.725468 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304692 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294410 4.960135 4.302289 0.000000 40 H 4.753692 4.298188 4.959725 2.479196 0.000000 41 H 8.257288 8.866614 10.172121 7.449948 5.536365 42 H 11.070704 12.230990 13.937742 11.671661 9.565978 43 H 9.655828 11.097111 13.091942 11.581341 9.260936 44 H 5.955682 7.009122 8.973050 8.261413 6.070449 45 H 4.829046 5.474633 7.277610 6.601037 4.538340 46 H 5.804397 6.861010 8.438250 6.353365 4.009217 47 H 5.388531 6.968872 8.867509 7.527471 5.132990 48 H 6.710716 8.105454 9.918210 8.070827 5.680665 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484844 5.966570 4.506738 0.000000 45 H 4.552394 7.169209 6.066719 1.778070 0.000000 46 H 3.522710 6.479650 6.126808 4.755428 4.377634 47 H 4.895984 6.910690 6.020175 4.915370 4.848566 48 H 3.518274 5.183632 4.622061 4.442284 4.752134 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358979 0.0722489 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8919874860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000046 0.000018 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. B after Tr= -0.000002 -0.000005 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 55. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1281 225. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 55. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2349 1316. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000029 -0.000003140 -0.000001284 2 9 -0.000001025 -0.000001277 -0.000000258 3 9 0.000000969 0.000002906 0.000000943 4 8 0.000000380 0.000000853 0.000000216 5 7 -0.000002111 0.000000585 0.000000882 6 7 -0.000002077 0.000001575 0.000001298 7 7 -0.000002972 0.000002150 0.000001717 8 7 0.000000741 -0.000000649 -0.000000557 9 7 0.000001293 0.000001236 0.000000160 10 6 -0.000002554 0.000002138 0.000001583 11 6 -0.000002473 0.000001259 0.000001191 12 6 -0.000001245 -0.000000230 0.000000265 13 6 -0.000000075 -0.000000084 0.000000088 14 6 0.000000614 -0.000001090 -0.000000563 15 6 0.000001711 -0.000000911 -0.000000941 16 6 0.000000329 -0.000001567 -0.000000739 17 6 0.000000119 -0.000002632 -0.000001085 18 6 0.000000406 -0.000001498 -0.000000800 19 6 0.000001031 0.000000866 -0.000000104 20 6 0.000000586 -0.000000907 -0.000000506 21 6 0.000000188 -0.000001449 -0.000000595 22 6 0.000000416 -0.000000929 -0.000000505 23 6 0.000001021 0.000000151 -0.000000097 24 6 0.000001333 0.000000775 -0.000000070 25 6 0.000001334 0.000000118 -0.000000296 26 6 -0.000000020 0.000000308 0.000000063 27 6 0.000000473 0.000001498 0.000000544 28 6 0.000000611 0.000001833 0.000000502 29 6 0.000000057 0.000001173 0.000000481 30 6 -0.000000441 0.000000095 0.000000198 31 6 -0.000000461 -0.000000300 -0.000000066 32 1 -0.000002806 0.000002930 0.000002008 33 1 -0.000002587 0.000000849 0.000001055 34 1 0.000000549 0.000000615 0.000000069 35 1 0.000000177 -0.000001688 -0.000000682 36 1 0.000000042 -0.000003330 -0.000001360 37 1 -0.000000298 -0.000002275 -0.000000865 38 1 0.000000033 -0.000001295 -0.000000546 39 1 0.000001846 0.000001587 0.000000132 40 1 0.000001523 0.000000587 -0.000000205 41 1 0.000000860 0.000002027 0.000000620 42 1 0.000000140 0.000001503 0.000000586 43 1 -0.000000818 -0.000000451 0.000000052 44 1 -0.000001806 -0.000000860 0.000000145 45 1 -0.000001562 -0.000000630 0.000000166 46 1 0.000002259 -0.000000197 -0.000000702 47 1 0.000002296 -0.000001612 -0.000001329 48 1 0.000001965 -0.000000619 -0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003330 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000054 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 1.36D-12 DEPred=-3.84D-11 R=-3.55D-02 Trust test=-3.55D-02 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00219 0.00341 0.00462 0.00616 0.00748 Eigenvalues --- 0.00821 0.01028 0.01149 0.01596 0.01672 Eigenvalues --- 0.01801 0.01882 0.01969 0.02046 0.02112 Eigenvalues --- 0.02147 0.02155 0.02168 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02282 0.02311 0.02430 0.02479 Eigenvalues --- 0.02505 0.03179 0.03595 0.04521 0.04772 Eigenvalues --- 0.05134 0.05364 0.05531 0.05578 0.05625 Eigenvalues --- 0.05687 0.06072 0.06829 0.07183 0.08068 Eigenvalues --- 0.08429 0.08918 0.08979 0.09541 0.12884 Eigenvalues --- 0.14743 0.15505 0.15807 0.15893 0.15952 Eigenvalues --- 0.15978 0.15985 0.15995 0.16004 0.16012 Eigenvalues --- 0.16027 0.16088 0.16408 0.17750 0.18230 Eigenvalues --- 0.19331 0.20572 0.21647 0.21983 0.22242 Eigenvalues --- 0.22735 0.22892 0.23101 0.23641 0.23869 Eigenvalues --- 0.24383 0.24547 0.24723 0.24964 0.25032 Eigenvalues --- 0.25179 0.25320 0.25961 0.26528 0.28611 Eigenvalues --- 0.29335 0.30272 0.30840 0.30957 0.32596 Eigenvalues --- 0.33451 0.34172 0.34508 0.34562 0.34646 Eigenvalues --- 0.34723 0.34903 0.35146 0.35326 0.35461 Eigenvalues --- 0.35489 0.35513 0.35556 0.35597 0.35778 Eigenvalues --- 0.35970 0.36029 0.36170 0.37512 0.38386 Eigenvalues --- 0.38743 0.39603 0.41099 0.42531 0.42931 Eigenvalues --- 0.43620 0.43790 0.45666 0.45800 0.45903 Eigenvalues --- 0.46779 0.47200 0.47527 0.47635 0.48034 Eigenvalues --- 0.48172 0.49777 0.50737 0.52067 0.53482 Eigenvalues --- 0.54122 0.54855 0.56049 0.60344 0.62757 Eigenvalues --- 0.66850 0.72150 1.30225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-7.56336598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18799755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91079 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15801 -0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 -0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00001 -0.00001 3.12094 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11260 D5 1.23713 -0.00000 0.00000 -0.00002 -0.00002 1.23711 D6 -0.88267 -0.00000 0.00000 -0.00002 -0.00002 -0.88269 D7 -2.98086 0.00000 0.00000 -0.00002 -0.00002 -2.98088 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 0.00000 0.00000 0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 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D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10940 -0.00000 0.00000 -0.00000 -0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.500184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947535 6.664974 2 9 0 -2.011435 10.803159 2.889713 3 9 0 2.350525 9.529336 -0.057318 4 8 0 1.107023 8.410685 4.442314 5 7 0 1.134138 11.170774 5.057470 6 7 0 2.182761 10.901523 5.860789 7 7 0 2.701591 12.555789 4.412616 8 7 0 -0.483076 7.355951 6.490682 9 7 0 3.712699 4.224889 12.039295 10 6 0 3.095458 11.756198 5.439161 11 6 0 1.462063 12.153113 4.199052 12 6 0 -0.086756 10.392972 5.137942 13 6 0 -0.044986 9.172824 4.182739 14 6 0 -1.330251 8.307987 4.366148 15 6 0 -1.303602 7.079406 3.446992 16 6 0 -1.463265 7.860870 5.798778 17 6 0 -2.194696 7.255980 8.035858 18 6 0 -0.876003 7.013152 7.769686 19 6 0 2.938081 4.698197 11.320446 20 6 0 0.107470 6.424422 8.696818 21 6 0 -0.142992 6.371973 10.074299 22 6 0 0.779603 5.803755 10.938390 23 6 0 1.975763 5.285695 10.427637 24 6 0 2.242397 5.340185 9.055298 25 6 0 1.310166 5.907492 8.199262 26 6 0 0.061126 9.664451 2.744142 27 6 0 1.175343 9.353116 1.965872 28 6 0 1.265915 9.842404 0.671861 29 6 0 0.286740 10.640927 0.103434 30 6 0 -0.829755 10.957564 0.870870 31 6 0 -0.920161 10.467487 2.162850 32 1 0 4.075913 11.809004 5.890731 33 1 0 0.774329 12.537259 3.458019 34 1 0 0.973663 7.975167 5.303822 35 1 0 -2.195495 8.928290 4.118794 36 1 0 -2.751209 7.051491 8.938420 37 1 0 -1.057083 6.792523 10.479359 38 1 0 0.584398 5.766284 12.004024 39 1 0 3.171380 4.937423 8.667829 40 1 0 1.505801 5.947186 7.133997 41 1 0 1.965637 8.736293 2.373689 42 1 0 0.400117 11.002528 -0.911411 43 1 0 -1.629013 11.578380 0.483640 44 1 0 -0.935044 11.038174 4.903728 45 1 0 -0.171279 10.052961 6.171621 46 1 0 -0.415688 6.478948 3.655584 47 1 0 -2.191482 6.465245 3.611224 48 1 0 -1.283140 7.386040 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828329 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660495 4.226025 4.800454 0.000000 5 N 5.455298 3.837831 5.507719 2.827940 0.000000 6 N 5.987664 5.140842 6.077420 3.061627 1.348120 7 N 7.641811 5.253910 5.409526 4.441331 2.188839 8 N 2.555507 5.214030 7.458498 2.799409 4.384330 9 N 9.343823 12.639391 13.278581 9.056741 10.180382 10 C 7.260443 5.786911 5.977050 4.017467 2.082111 11 C 6.584016 3.949928 5.078410 3.767094 1.345142 12 C 4.072475 2.987839 5.803183 2.416293 1.449839 13 C 4.022178 2.863011 4.882996 1.405475 2.479374 14 C 2.842632 2.978214 5.882758 2.440626 3.840141 15 C 3.723281 3.831179 5.624499 2.928154 5.027475 16 C 1.734116 4.173753 7.184889 2.957815 4.272178 17 C 1.716956 6.252910 9.556499 5.014804 5.939490 18 C 2.539531 6.282317 8.831968 4.117875 5.355614 19 C 8.188708 11.525864 12.374919 8.027704 9.185495 20 C 3.984514 7.575327 9.555453 4.800537 6.068505 21 C 4.696659 8.645506 10.901203 6.118671 7.058904 22 C 6.071682 9.877507 11.715517 7.007302 7.969680 23 C 6.755360 10.156795 11.317385 6.807670 8.011316 24 C 6.293535 9.271117 10.029977 5.656559 7.155880 25 C 4.977567 7.949333 9.075858 4.519059 6.132208 26 C 5.240835 2.369252 3.620467 2.355763 2.961731 27 C 6.417438 3.621003 2.346359 2.650587 3.586580 28 C 7.575755 4.072216 1.343909 4.036258 4.584267 29 C 7.801877 3.615422 2.349614 4.946991 5.053840 30 C 6.868978 2.344341 3.607707 4.795093 4.629250 31 C 5.549115 1.353472 4.062838 3.679112 3.618506 32 H 8.065815 6.861023 6.599480 4.739282 3.123412 33 H 6.731873 3.330249 4.887698 4.255366 2.134242 34 H 4.165477 4.768257 5.749175 0.974504 3.209104 35 H 2.834440 2.249368 6.202214 3.358453 4.122657 36 H 2.452820 7.156056 10.634411 6.078514 6.864851 37 H 4.417725 8.637056 11.407169 6.614206 7.305300 38 H 6.771091 10.732154 12.757575 8.027792 8.818465 39 H 7.120633 9.729084 9.893819 5.846375 7.485967 40 H 4.918536 7.346113 8.078389 3.670559 5.633468 41 H 6.582493 4.511687 2.585894 2.263282 3.717629 42 H 8.834336 4.505982 2.589182 5.989970 6.016198 43 H 7.291884 2.556638 4.508652 5.761188 5.359204 44 H 4.094733 2.295672 6.138691 3.359560 2.079118 45 H 3.531317 3.836652 6.740427 2.705851 2.048158 46 H 4.207401 4.672449 5.544587 2.582480 5.136193 47 H 3.481076 4.401193 6.593685 3.918620 5.940823 48 H 4.619247 3.528186 4.881583 3.307362 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480461 6.441954 0.000000 9 N 9.224537 11.339862 7.628576 0.000000 10 C 1.319566 1.359512 5.768342 10.033114 0.000000 11 C 2.201648 1.320677 5.661086 11.375039 2.088874 12 C 2.435537 3.602604 3.348204 10.005487 3.474997 13 C 3.281328 4.363598 2.969773 10.016373 4.256150 14 C 4.615370 5.856768 2.477443 10.048892 5.712129 15 C 5.708741 6.853085 3.164457 10.350807 6.722563 16 C 4.747939 6.427265 1.301709 8.885663 6.007068 17 C 6.097790 8.074001 2.308075 7.753214 7.414886 18 C 5.302769 7.402022 1.381215 6.860040 6.610623 19 C 8.298169 10.464980 6.488034 1.157928 9.188561 20 C 5.691602 7.916914 2.466481 5.385886 6.925911 21 C 6.609056 8.853581 3.731780 4.830894 7.807813 22 C 7.330629 9.584870 4.877066 3.508256 8.428302 23 C 7.241304 9.463698 5.082466 2.596092 8.246577 24 C 6.413807 8.592456 4.250737 3.508548 7.414134 25 C 5.583030 7.776542 2.869319 4.832098 6.709157 26 C 3.968019 4.256254 4.434173 11.372014 4.565710 27 C 4.310782 4.309653 5.216601 11.584936 4.639546 28 C 5.374692 4.839098 6.565066 12.913628 5.453163 29 C 6.067120 5.297854 7.223615 13.977393 6.132106 30 C 5.829038 5.250590 6.683868 13.809291 6.075722 31 C 4.846779 4.747582 5.348162 12.568914 5.340430 32 H 2.099629 2.152039 6.401094 9.770137 1.080738 33 H 3.229956 2.150800 6.133845 12.303162 3.150019 34 H 3.214918 4.976152 1.978421 8.181289 4.337803 35 H 5.108554 6.101355 3.321217 10.943631 6.142851 36 H 6.974140 8.972917 3.350902 7.706310 8.280254 37 H 6.979374 9.173235 4.068966 5.637106 8.202760 38 H 8.164850 10.402373 5.836392 3.487608 9.234821 39 H 6.665383 8.738824 4.893291 3.488196 7.544916 40 H 5.159921 7.246341 2.520735 5.647889 6.256525 41 H 4.110381 4.391742 4.985095 10.808743 4.448982 42 H 7.003622 6.004554 8.298707 14.987674 6.939932 43 H 6.625820 5.928433 7.431462 14.701730 6.849047 44 H 3.264253 3.971078 4.035029 10.905901 4.128825 45 H 2.521543 4.196621 2.733657 9.136810 3.756206 46 H 5.583372 6.871574 2.968410 9.613062 6.584730 47 H 6.623829 7.853606 3.464576 10.531425 7.699824 48 H 6.029621 6.830796 4.169454 11.308848 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827263 3.914045 2.551046 1.534591 0.000000 16 C 5.435073 2.956860 2.518793 1.506664 2.483360 17 C 7.216293 4.762568 4.810621 3.914175 4.677918 18 C 6.680957 4.355706 4.268602 3.669743 4.344297 19 C 10.414829 8.933278 8.936881 8.922528 9.254907 20 C 7.408288 5.334109 5.287142 4.936554 5.475473 21 C 8.397399 6.367041 6.524174 6.143348 6.765255 22 C 9.284330 7.446924 7.594037 7.342822 7.879598 23 C 9.285505 7.636697 7.628365 7.536951 7.918399 24 C 8.402859 6.804505 6.607804 6.599984 6.859452 25 C 7.418392 5.607370 5.350821 5.237074 5.548804 26 C 3.205125 2.506570 1.523981 2.531171 3.006483 27 C 3.592949 3.568785 2.536968 3.623758 3.675411 28 C 4.221247 4.698801 3.806976 4.768885 4.683795 29 C 4.521302 5.054429 4.348114 5.121327 5.137412 30 C 4.214090 4.367919 3.843128 4.414489 4.679855 31 C 3.558432 3.090517 2.553828 3.112256 3.643507 32 H 3.132475 4.460902 5.181553 6.618767 7.568364 33 H 1.081515 2.856847 3.537785 4.810477 5.840041 34 H 4.349056 2.645333 1.931025 2.509586 3.071830 35 H 4.876849 2.762379 2.165311 1.092980 2.159899 36 H 8.138785 5.719129 5.868577 4.950109 5.679095 37 H 8.632745 6.514254 6.807173 6.304174 7.042532 38 H 10.123214 8.306609 8.554129 8.274254 8.860678 39 H 8.657824 7.269014 6.956987 7.080244 7.202131 40 H 6.865082 5.126937 4.638923 4.612761 4.771653 41 H 3.906430 3.820733 2.739676 3.875076 3.819055 42 H 5.344942 6.099450 5.431050 6.173115 6.106491 43 H 4.867171 5.044431 4.688195 5.085134 5.397047 44 H 2.736015 1.091208 2.188963 2.810534 4.234355 45 H 3.312019 1.091441 2.178588 2.765481 4.189009 46 H 6.001455 4.198234 2.769888 2.164881 1.091994 47 H 6.785704 4.710391 3.502151 2.169638 1.092015 48 H 5.788088 4.239784 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024268 2.501930 3.721212 1.401048 22 C 5.973089 4.402284 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758793 10.319571 6.777484 27 C 4.886739 7.252578 6.585417 10.596394 7.417765 28 C 6.136789 8.537791 7.935465 11.943674 8.799121 29 C 6.574813 8.974338 8.560616 12.967922 9.573782 30 C 5.854496 8.179355 7.946961 12.750290 9.092482 31 C 4.506594 6.813989 6.585666 11.490531 7.752106 32 H 6.802846 8.040656 7.145078 9.018872 7.253716 33 H 5.688109 7.593657 7.199293 11.311519 8.078149 34 H 2.489309 4.244968 3.229121 7.127217 3.829820 35 H 2.120823 4.259109 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818111 2.734895 2.724664 4.588569 2.160818 38 H 6.861872 5.068421 4.649415 2.673558 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776288 4.027403 2.685773 4.597581 2.150696 41 H 4.924933 7.180520 6.337264 9.863890 6.984232 42 H 7.639951 10.041082 9.638727 13.993005 10.647196 43 H 6.488301 8.720043 8.631037 13.624670 9.850632 44 H 3.342961 5.069710 4.941457 9.816856 6.063091 45 H 2.571674 3.923354 3.505836 8.053075 4.429517 46 H 2.756883 4.791185 4.174099 8.553884 5.068600 47 H 2.695081 4.494737 4.395850 9.426928 5.581229 48 H 3.437677 5.711747 5.399168 10.229301 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399063 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038238 9.086632 9.048505 7.955370 6.740414 27 C 8.739097 9.657156 9.422636 8.215971 7.123598 28 C 10.121005 11.043043 10.790860 9.565851 8.493954 29 C 10.854804 11.875917 11.752467 10.585760 9.433728 30 C 10.305454 11.423954 11.461799 10.391242 9.153568 31 C 8.942497 10.082148 10.175660 9.154061 7.887090 32 H 8.053739 8.509262 8.218742 7.431143 6.914226 33 H 9.089961 10.064594 10.129373 9.234859 8.168250 34 H 5.155055 6.041609 5.872899 4.756720 3.573805 35 H 6.798203 8.069747 8.394605 7.545757 6.169691 36 H 2.924852 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409619 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326807 9.130200 8.762009 7.500269 6.509151 42 H 11.934104 12.945619 12.796049 11.609970 10.478165 43 H 11.013431 12.183986 12.307534 11.286107 10.016414 44 H 7.009678 8.170453 8.489840 7.732964 6.498108 45 H 5.364827 6.456161 6.741683 6.029235 4.846743 46 H 6.425395 7.411063 7.280357 6.125284 4.893888 47 H 6.780586 7.934247 8.075937 7.110765 5.798510 48 H 7.825679 8.926522 8.915930 7.805359 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533412 5.463443 6.245014 7.015343 7.070327 33 H 3.044881 3.539221 3.907247 3.884207 3.429557 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022201 4.969740 5.021726 4.065982 36 H 7.287377 8.326567 9.605336 10.008504 9.167047 37 H 8.326581 9.166233 10.530200 11.147910 10.474842 38 H 10.060563 10.676098 12.062219 12.863700 12.365125 39 H 8.191981 8.270353 9.572102 10.686439 10.632203 40 H 5.930934 6.198313 7.549137 8.540851 8.353770 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746503 3.990508 4.917600 4.969244 4.035037 45 H 3.457248 4.471186 5.688341 6.113786 5.417551 46 H 3.347463 3.694232 4.800337 5.516633 5.289999 47 H 4.007617 4.731015 5.656736 5.990200 5.435511 48 H 2.667856 3.178203 3.938755 4.281075 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966561 4.925384 0.000000 35 H 2.796663 7.125225 4.720290 3.515152 0.000000 36 H 7.805775 8.861825 8.518090 5.285655 5.201921 37 H 9.093319 8.518700 9.255014 5.684079 6.805459 38 H 11.009710 9.277796 10.904878 7.065648 8.938844 39 H 9.467686 7.466531 9.520792 5.037300 8.088516 40 H 7.143579 6.520130 7.581354 2.783059 5.628323 41 H 3.371842 5.124880 4.128236 3.185750 4.516334 42 H 3.388286 7.773739 4.646220 6.937074 6.028485 43 H 2.134549 7.863587 3.942390 6.556769 4.534118 44 H 2.799700 5.165079 2.694306 3.631150 2.580013 45 H 4.099135 4.604478 3.798624 2.526103 3.094582 46 H 4.288496 7.319827 6.177241 2.624053 3.062932 47 H 4.442071 8.545885 6.759354 3.893956 2.514803 48 H 3.111713 7.776600 5.647136 3.725489 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709135 2.464189 0.000000 39 H 6.294407 4.960135 4.302288 0.000000 40 H 4.753689 4.298187 4.959724 2.479197 0.000000 41 H 8.257293 8.866621 10.172124 7.449928 5.536343 42 H 11.070715 12.230995 13.937743 11.671643 9.565961 43 H 9.655845 11.097114 13.091940 11.581323 9.260921 44 H 5.955740 7.009145 8.973055 8.261376 6.070418 45 H 4.829083 5.474643 7.277607 6.600996 4.538298 46 H 5.804379 6.861022 8.438276 6.353421 4.009270 47 H 5.388505 6.968877 8.867533 7.527535 5.133051 48 H 6.710702 8.105460 9.918228 8.070871 5.680704 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484830 5.966555 4.506728 0.000000 45 H 4.552396 7.169207 6.066714 1.778070 0.000000 46 H 3.522722 6.479642 6.126793 4.755432 4.377642 47 H 4.895998 6.910685 6.020158 4.915372 4.848563 48 H 3.518291 5.183625 4.622040 4.442276 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8922617980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000046 -0.000015 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2426. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2237 1239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2426. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2401 625. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000133 -0.000002773 -0.000001137 2 9 -0.000001080 -0.000001324 -0.000000350 3 9 0.000000985 0.000002880 0.000000931 4 8 0.000000526 0.000000936 0.000000231 5 7 -0.000002425 0.000000843 0.000000976 6 7 -0.000001929 0.000001401 0.000001255 7 7 -0.000003096 0.000002371 0.000001958 8 7 0.000000680 -0.000001147 -0.000000692 9 7 0.000001263 0.000001215 0.000000144 10 6 -0.000002459 0.000002169 0.000001406 11 6 -0.000002288 0.000000957 0.000000982 12 6 -0.000001289 -0.000000109 0.000000261 13 6 -0.000000139 -0.000000325 0.000000168 14 6 0.000000611 -0.000000982 -0.000000554 15 6 0.000001710 -0.000000929 -0.000000884 16 6 0.000000251 -0.000001492 -0.000000710 17 6 0.000000180 -0.000002590 -0.000001169 18 6 0.000000398 -0.000001486 -0.000000653 19 6 0.000001357 0.000000666 0.000000158 20 6 0.000000554 -0.000000887 -0.000000539 21 6 0.000000199 -0.000001387 -0.000000571 22 6 -0.000000021 -0.000000665 -0.000000380 23 6 0.000000944 0.000000208 -0.000000189 24 6 0.000001342 0.000000766 -0.000000548 25 6 0.000001394 0.000000056 -0.000000306 26 6 0.000000101 0.000000448 0.000000076 27 6 0.000000454 0.000001425 0.000000566 28 6 0.000000616 0.000001883 0.000000474 29 6 0.000000065 0.000001199 0.000000492 30 6 -0.000000476 0.000000107 0.000000218 31 6 -0.000000420 -0.000000175 -0.000000123 32 1 -0.000002818 0.000002923 0.000002032 33 1 -0.000002582 0.000000865 0.000001099 34 1 0.000000431 0.000000545 0.000000048 35 1 0.000000130 -0.000001816 -0.000000732 36 1 0.000000022 -0.000003278 -0.000001352 37 1 -0.000000230 -0.000002260 -0.000000820 38 1 0.000000036 -0.000001270 -0.000000482 39 1 0.000001897 0.000001498 0.000000110 40 1 0.000001567 0.000000521 -0.000000161 41 1 0.000000833 0.000002015 0.000000611 42 1 0.000000128 0.000001487 0.000000573 43 1 -0.000000843 -0.000000470 0.000000039 44 1 -0.000001854 -0.000000994 0.000000268 45 1 -0.000001502 -0.000000573 0.000000156 46 1 0.000002318 -0.000000196 -0.000000710 47 1 0.000002369 -0.000001600 -0.000001322 48 1 0.000001960 -0.000000657 -0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000512 RMS 0.000000108 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 171 259 DE= -2.91D-11 DEPred=-3.50D-11 R= 8.31D-01 Trust test= 8.31D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00219 0.00386 0.00471 0.00585 0.00758 Eigenvalues --- 0.00912 0.00999 0.01172 0.01660 0.01673 Eigenvalues --- 0.01804 0.01883 0.01973 0.02064 0.02111 Eigenvalues --- 0.02143 0.02152 0.02164 0.02185 0.02203 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02270 0.02284 0.02314 0.02436 0.02487 Eigenvalues --- 0.02518 0.03134 0.03598 0.04524 0.04752 Eigenvalues --- 0.05164 0.05372 0.05526 0.05585 0.05630 Eigenvalues --- 0.05688 0.06083 0.06828 0.07212 0.08103 Eigenvalues --- 0.08429 0.08766 0.08989 0.09473 0.12871 Eigenvalues --- 0.14699 0.15497 0.15783 0.15893 0.15951 Eigenvalues --- 0.15978 0.15980 0.15995 0.16004 0.16011 Eigenvalues --- 0.16024 0.16070 0.16404 0.17757 0.18228 Eigenvalues --- 0.19313 0.20484 0.21646 0.21981 0.22233 Eigenvalues --- 0.22722 0.22887 0.23082 0.23626 0.23902 Eigenvalues --- 0.24396 0.24512 0.24722 0.24969 0.25015 Eigenvalues --- 0.25169 0.25350 0.25950 0.26547 0.28530 Eigenvalues --- 0.29330 0.30220 0.30714 0.30933 0.32628 Eigenvalues --- 0.33444 0.34139 0.34509 0.34561 0.34645 Eigenvalues --- 0.34726 0.34898 0.35117 0.35330 0.35457 Eigenvalues --- 0.35489 0.35512 0.35555 0.35598 0.35775 Eigenvalues --- 0.35974 0.36028 0.36175 0.37343 0.38364 Eigenvalues --- 0.38672 0.39620 0.40876 0.42528 0.42934 Eigenvalues --- 0.43316 0.43656 0.45623 0.45797 0.45904 Eigenvalues --- 0.46767 0.47200 0.47484 0.47633 0.48035 Eigenvalues --- 0.48160 0.49778 0.50729 0.52092 0.53473 Eigenvalues --- 0.54120 0.54913 0.56045 0.58884 0.60437 Eigenvalues --- 0.66119 0.68815 1.30202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.82838010D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18597395D-03 Quartic linear search produced a step of -0.26947. Iteration 1 RMS(Cart)= 0.00001456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 -0.00000 0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 -0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 0.00000 2.18817 R16 2.04230 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2.64646 R35 2.61896 -0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 -0.00000 0.00000 0.00000 1.56245 A2 1.86863 -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 0.000015 0.000004 NO Predicted change in Energy=-1.920702D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947542 6.664977 2 9 0 -2.011439 10.803151 2.889704 3 9 0 2.350535 9.529341 -0.057311 4 8 0 1.107025 8.410689 4.442317 5 7 0 1.134129 11.170779 5.057474 6 7 0 2.182753 10.901530 5.860793 7 7 0 2.701579 12.555800 4.412623 8 7 0 -0.483074 7.355949 6.490680 9 7 0 3.712696 4.224873 12.039288 10 6 0 3.095448 11.756208 5.439166 11 6 0 1.462052 12.153120 4.199056 12 6 0 -0.086762 10.392973 5.137942 13 6 0 -0.044986 9.172824 4.182739 14 6 0 -1.330249 8.307985 4.366147 15 6 0 -1.303598 7.079403 3.446992 16 6 0 -1.463264 7.860869 5.798778 17 6 0 -2.194692 7.255988 8.035862 18 6 0 -0.876000 7.013155 7.769686 19 6 0 2.938079 4.698185 11.320441 20 6 0 0.107473 6.424422 8.696817 21 6 0 -0.142979 6.371995 10.074301 22 6 0 0.779615 5.803773 10.938391 23 6 0 1.975763 5.285687 10.427634 24 6 0 2.242386 5.340157 9.055291 25 6 0 1.310156 5.907468 8.199256 26 6 0 0.061127 9.664451 2.744142 27 6 0 1.175348 9.353119 1.965875 28 6 0 1.265922 9.842406 0.671864 29 6 0 0.286745 10.640924 0.103433 30 6 0 -0.829753 10.957559 0.870866 31 6 0 -0.920160 10.467483 2.162845 32 1 0 4.075902 11.809016 5.890736 33 1 0 0.774317 12.537267 3.458025 34 1 0 0.973664 7.975170 5.303824 35 1 0 -2.195494 8.928287 4.118793 36 1 0 -2.751202 7.051501 8.938425 37 1 0 -1.057059 6.792565 10.479364 38 1 0 0.584419 5.766319 12.004027 39 1 0 3.171359 4.937375 8.667820 40 1 0 1.505782 5.947146 7.133989 41 1 0 1.965643 8.736300 2.373696 42 1 0 0.400125 11.002525 -0.911413 43 1 0 -1.629013 11.578370 0.483632 44 1 0 -0.935051 11.038172 4.903725 45 1 0 -0.171287 10.052962 6.171621 46 1 0 -0.415683 6.478947 3.655585 47 1 0 -2.191477 6.465241 3.611224 48 1 0 -1.283135 7.386036 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828327 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660493 4.226026 4.800453 0.000000 5 N 5.455287 3.837835 5.507720 2.827941 0.000000 6 N 5.987654 5.140846 6.077418 3.061626 1.348120 7 N 7.641800 5.253913 5.409528 4.441332 2.188839 8 N 2.555507 5.214033 7.458496 2.799408 4.384331 9 N 9.343822 12.639397 13.278576 9.056741 10.180391 10 C 7.260433 5.786914 5.977047 4.017466 2.082112 11 C 6.584006 3.949932 5.078414 3.767096 1.345142 12 C 4.072466 2.987843 5.803183 2.416293 1.449838 13 C 4.022175 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978213 5.882760 2.440626 3.840141 15 C 3.723286 3.831175 5.624502 2.928156 5.027477 16 C 1.734116 4.173755 7.184889 2.957815 4.272176 17 C 1.716956 6.252910 9.556499 5.014801 5.939481 18 C 2.539531 6.282318 8.831965 4.117873 5.355610 19 C 8.188707 11.525869 12.374914 8.027704 9.185503 20 C 3.984513 7.575330 9.555449 4.800535 6.068505 21 C 4.696659 8.645503 10.901193 6.118662 7.058887 22 C 6.071681 9.877506 11.715507 7.007295 7.969669 23 C 6.755359 10.156799 11.317381 6.807669 8.011321 24 C 6.293534 9.271127 10.029979 5.656566 7.155902 25 C 4.977566 7.949343 9.075861 4.519068 6.132229 26 C 5.240834 2.369252 3.620467 2.355763 2.961733 27 C 6.417438 3.621003 2.346359 2.650586 3.586581 28 C 7.575756 4.072216 1.343909 4.036258 4.584268 29 C 7.801878 3.615422 2.349614 4.946991 5.053842 30 C 6.868978 2.344340 3.607707 4.795093 4.629253 31 C 5.549114 1.353472 4.062838 3.679113 3.618509 32 H 8.065805 6.861027 6.599476 4.739280 3.123412 33 H 6.731864 3.330253 4.887706 4.255370 2.134242 34 H 4.165474 4.768259 5.749173 0.974504 3.209105 35 H 2.834440 2.249367 6.202217 3.358453 4.122655 36 H 2.452821 7.156057 10.634410 6.078511 6.864840 37 H 4.417725 8.637047 11.407154 6.614191 7.305269 38 H 6.771092 10.732150 12.757561 8.027781 8.818445 39 H 7.120632 9.729098 9.893827 5.846389 7.486002 40 H 4.918534 7.346128 8.078399 3.670580 5.633506 41 H 6.582492 4.511688 2.585895 2.263281 3.717629 42 H 8.834337 4.505982 2.589182 5.989970 6.016201 43 H 7.291885 2.556638 4.508652 5.761188 5.359208 44 H 4.094723 2.295676 6.138692 3.359559 2.079118 45 H 3.531304 3.836655 6.740427 2.705852 2.048158 46 H 4.207406 4.672446 5.544589 2.582482 5.136195 47 H 3.481084 4.401190 6.593689 3.918622 5.940824 48 H 4.619252 3.528182 4.881587 3.307365 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480462 6.441956 0.000000 9 N 9.224548 11.339874 7.628576 0.000000 10 C 1.319566 1.359512 5.768344 10.033126 0.000000 11 C 2.201648 1.320677 5.661088 11.375050 2.088874 12 C 2.435537 3.602603 3.348206 10.005495 3.474997 13 C 3.281328 4.363599 2.969773 10.016375 4.256150 14 C 4.615369 5.856768 2.477443 10.048891 5.712128 15 C 5.708742 6.853088 3.164455 10.350803 6.722564 16 C 4.747937 6.427264 1.301709 8.885663 6.007066 17 C 6.097780 8.073991 2.308075 7.753213 7.414876 18 C 5.302764 7.402018 1.381215 6.860040 6.610619 19 C 8.298179 10.464989 6.488034 1.157928 9.188571 20 C 5.691601 7.916913 2.466481 5.385886 6.925910 21 C 6.609037 8.853562 3.731778 4.830894 7.807793 22 C 7.330616 9.584856 4.877065 3.508256 8.428288 23 C 7.241310 9.463705 5.082466 2.596092 8.246583 24 C 6.413833 8.592481 4.250738 3.508548 7.414161 25 C 5.583054 7.776566 2.869321 4.832098 6.709182 26 C 3.968019 4.256256 4.434173 11.372015 4.565710 27 C 4.310780 4.309654 5.216600 11.584934 4.639544 28 C 5.374691 4.839101 6.565066 12.913626 5.453162 29 C 6.067120 5.297857 7.223615 13.977392 6.132105 30 C 5.829039 5.250593 6.683868 13.809293 6.075723 31 C 4.846781 4.747585 5.348163 12.568917 5.340431 32 H 2.099629 2.152039 6.401094 9.770151 1.080738 33 H 3.229956 2.150799 6.133848 12.303172 3.150019 34 H 3.214918 4.976154 1.978421 8.181290 4.337803 35 H 5.108551 6.101353 3.321216 10.943631 6.142849 36 H 6.974128 8.972904 3.350902 7.706307 8.280241 37 H 6.979339 9.173199 4.068962 5.637106 8.202723 38 H 8.164827 10.402348 5.836390 3.487609 9.234795 39 H 6.665425 8.738867 4.893293 3.488195 7.544961 40 H 5.159966 7.246384 2.520739 5.647889 6.256570 41 H 4.110377 4.391743 4.985092 10.808739 4.448979 42 H 7.003622 6.004557 8.298707 14.987673 6.939932 43 H 6.625823 5.928437 7.431463 14.701733 6.849049 44 H 3.264254 3.971078 4.035031 10.905909 4.128825 45 H 2.521545 4.196622 2.733659 9.136820 3.756208 46 H 5.583373 6.871577 2.968406 9.613056 6.584731 47 H 6.623829 7.853608 3.464574 10.531419 7.699824 48 H 6.029622 6.830799 4.169452 11.308843 6.893048 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339700 1.550136 0.000000 14 C 4.754990 2.547372 1.559963 0.000000 15 C 5.827266 3.914045 2.551047 1.534591 0.000000 16 C 5.435071 2.956859 2.518793 1.506664 2.483360 17 C 7.216284 4.762561 4.810618 3.914175 4.677922 18 C 6.680953 4.355703 4.268600 3.669743 4.344297 19 C 10.414837 8.933284 8.936882 8.922527 9.254903 20 C 7.408288 5.334109 5.287141 4.936554 5.475471 21 C 8.397383 6.367030 6.524166 6.143345 6.765256 22 C 9.284318 7.446917 7.594031 7.342820 7.879598 23 C 9.285511 7.636702 7.628366 7.536951 7.918396 24 C 8.402881 6.804521 6.607811 6.599985 6.859446 25 C 7.418413 5.607387 5.350829 5.237075 5.548798 26 C 3.205127 2.506571 1.523981 2.531172 3.006484 27 C 3.592952 3.568785 2.536968 3.623759 3.675414 28 C 4.221250 4.698801 3.806976 4.768887 4.683797 29 C 4.521306 5.054430 4.348115 5.121328 5.137413 30 C 4.214094 4.367921 3.843129 4.414490 4.679855 31 C 3.558436 3.090519 2.553829 3.112256 3.643506 32 H 3.132475 4.460902 5.181552 6.618766 7.568365 33 H 1.081515 2.856846 3.537788 4.810479 5.840045 34 H 4.349058 2.645334 1.931025 2.509586 3.071831 35 H 4.876847 2.762377 2.165311 1.092980 2.159899 36 H 8.138774 5.719121 5.868574 4.950109 5.679099 37 H 8.632713 6.514231 6.807158 6.304169 7.042536 38 H 10.123193 8.306596 8.554120 8.274251 8.860680 39 H 8.657861 7.269040 6.957000 7.080246 7.202123 40 H 6.865120 5.126967 4.638940 4.612764 4.771643 41 H 3.906432 3.820731 2.739675 3.875077 3.819059 42 H 5.344946 6.099451 5.431050 6.173117 6.106492 43 H 4.867175 5.044433 4.688196 5.085135 5.397045 44 H 2.736014 1.091208 2.188963 2.810532 4.234353 45 H 3.312019 1.091441 2.178588 2.765479 4.189007 46 H 6.001458 4.198234 2.769888 2.164881 1.091995 47 H 6.785706 4.710391 3.502151 2.169638 1.092015 48 H 5.788091 4.239785 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608793 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715930 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454999 2.421154 25 C 4.155711 3.758878 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758792 10.319572 6.777484 27 C 4.886740 7.252576 6.585415 10.596392 7.417763 28 C 6.136790 8.537791 7.935463 11.943672 8.799119 29 C 6.574814 8.974338 8.560615 12.967921 9.573781 30 C 5.854497 8.179355 7.946961 12.750291 9.092482 31 C 4.506595 6.813989 6.585666 11.490534 7.752107 32 H 6.802843 8.040645 7.145073 9.018883 7.253715 33 H 5.688109 7.593649 7.199291 11.311527 8.078149 34 H 2.489309 4.244965 3.229119 7.127218 3.829818 35 H 2.120823 4.259109 4.328720 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818108 2.734899 2.724664 4.588569 2.160818 38 H 6.861870 5.068422 4.649415 2.673559 3.405615 39 H 6.185301 5.879612 4.636445 2.673580 3.405811 40 H 3.776290 4.027400 2.685772 4.597581 2.150696 41 H 4.924933 7.180517 6.337261 9.863886 6.984228 42 H 7.639952 10.041082 9.638726 13.993003 10.647194 43 H 6.488301 8.720043 8.631037 13.624672 9.850633 44 H 3.342960 5.069703 4.941455 9.816864 6.063093 45 H 2.571670 3.923343 3.505833 8.053083 4.429518 46 H 2.756883 4.791188 4.174098 8.553879 5.068598 47 H 2.695082 4.494743 4.395851 9.426922 5.581227 48 H 3.437678 5.711751 5.399168 10.229297 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791968 2.407345 1.386971 0.000000 26 C 8.038231 9.086626 9.048505 7.955376 6.740421 27 C 8.739088 9.657148 9.422634 8.215975 7.123604 28 C 10.120997 11.043035 10.790857 9.565855 8.493959 29 C 10.854797 11.875911 11.752466 10.585765 9.433734 30 C 10.305448 11.423950 11.461800 10.391249 9.153575 31 C 8.942492 10.082144 10.175662 9.154069 7.887097 32 H 8.053717 8.509246 8.218749 7.431172 6.914252 33 H 9.089946 10.064583 10.129379 9.234880 8.168270 34 H 5.155047 6.041602 5.872899 4.756727 3.573814 35 H 6.798200 8.069744 8.394604 7.545758 6.169693 36 H 2.924855 4.245393 5.261183 5.279989 4.283668 37 H 1.084665 2.135834 3.386940 3.876056 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326796 9.130190 8.762005 7.500272 6.509156 42 H 11.934097 12.945612 12.796048 11.609975 10.478170 43 H 11.013426 12.183983 12.307535 11.286114 10.016422 44 H 7.009667 8.170447 8.489846 7.732980 6.498123 45 H 5.364814 6.456154 6.741690 6.029254 4.846762 46 H 6.425396 7.411063 7.280352 6.125275 4.893879 47 H 6.780590 7.934249 8.075932 7.110754 5.798499 48 H 7.825679 8.926521 8.915927 7.805353 6.523526 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533411 5.463440 6.245012 7.015342 7.070328 33 H 3.044888 3.539228 3.907256 3.884215 3.429565 34 H 3.199745 3.616811 5.002704 5.884061 5.638978 35 H 2.742981 4.022203 4.969742 5.021728 4.065984 36 H 7.287376 8.326565 9.605335 10.008504 9.167047 37 H 8.326568 9.166219 10.530186 11.147897 10.474830 38 H 10.060554 10.676087 12.062208 12.863690 12.365117 39 H 8.191993 8.270364 9.572112 10.686449 10.632215 40 H 5.930949 6.198326 7.549149 8.540862 8.353782 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990508 4.917600 4.969245 4.035039 45 H 3.457249 4.471186 5.688342 6.113787 5.417552 46 H 3.347464 3.694234 4.800338 5.516634 5.289998 47 H 4.007618 4.731018 5.656739 5.990202 5.435511 48 H 2.667858 3.178207 3.938759 4.281077 3.911006 31 32 33 34 35 31 C 0.000000 32 H 6.376325 0.000000 33 H 2.971995 4.165201 0.000000 34 H 4.434404 4.966561 4.925388 0.000000 35 H 2.796664 7.125222 4.720289 3.515152 0.000000 36 H 7.805775 8.861812 8.518080 5.285651 5.201921 37 H 9.093307 8.518660 9.254984 5.684065 6.805454 38 H 11.009703 9.277767 10.904859 7.065639 8.938840 39 H 9.467698 7.466581 9.520826 5.037313 8.088519 40 H 7.143593 6.520178 7.581389 2.783081 5.628326 41 H 3.371842 5.124876 4.128242 3.185748 4.516335 42 H 3.388286 7.773738 4.646229 6.937074 6.028488 43 H 2.134549 7.863589 3.942397 6.556770 4.534119 44 H 2.799702 5.165080 2.694304 3.631150 2.580010 45 H 4.099136 4.604480 3.798623 2.526104 3.094577 46 H 4.288495 7.319827 6.177246 2.624054 3.062932 47 H 4.442070 8.545885 6.759357 3.893957 2.514804 48 H 3.111711 7.776601 5.647141 3.725490 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304705 0.000000 38 H 4.709138 2.464189 0.000000 39 H 6.294402 4.960135 4.302289 0.000000 40 H 4.753683 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866605 10.172111 7.449938 5.536357 42 H 11.070715 12.230982 13.937733 11.671652 9.565972 43 H 9.655846 11.097104 13.091933 11.581334 9.260933 44 H 5.955732 7.009123 8.973043 8.261400 6.070444 45 H 4.829072 5.474617 7.277593 6.601024 4.538331 46 H 5.804383 6.861025 8.438277 6.353409 4.009256 47 H 5.388512 6.968888 8.867538 7.527520 5.133033 48 H 6.710706 8.105462 9.918228 8.070863 5.680696 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484829 5.966556 4.506731 0.000000 45 H 4.552395 7.169208 6.066716 1.778070 0.000000 46 H 3.522726 6.479642 6.126791 4.755431 4.377642 47 H 4.896002 6.910686 6.020157 4.915371 4.848561 48 H 3.518296 5.183627 4.622038 4.442276 4.752129 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8920963474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000010 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1362 735. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000025 -0.000002846 -0.000001194 2 9 -0.000000936 -0.000001333 -0.000000287 3 9 0.000001084 0.000002865 0.000000863 4 8 0.000000489 0.000000873 0.000000221 5 7 -0.000001882 0.000000786 0.000001058 6 7 -0.000002222 0.000001388 0.000000917 7 7 -0.000002658 0.000002232 0.000001717 8 7 0.000000499 -0.000000941 -0.000000404 9 7 0.000001310 0.000001265 0.000000177 10 6 -0.000002665 0.000002258 0.000001724 11 6 -0.000002679 0.000000969 0.000001241 12 6 -0.000001421 -0.000000166 0.000000313 13 6 -0.000000144 0.000000014 -0.000000031 14 6 0.000000527 -0.000001018 -0.000000669 15 6 0.000001946 -0.000000837 -0.000000802 16 6 0.000000600 -0.000001615 -0.000000683 17 6 0.000000194 -0.000002719 -0.000001192 18 6 0.000000532 -0.000001477 -0.000000855 19 6 0.000001063 0.000000777 -0.000000077 20 6 0.000000605 -0.000000916 -0.000000612 21 6 0.000000186 -0.000001501 -0.000000648 22 6 0.000000442 -0.000000907 -0.000000459 23 6 0.000000966 0.000000227 -0.000000217 24 6 0.000001417 0.000000717 0.000000025 25 6 0.000001175 0.000000236 -0.000000245 26 6 -0.000000034 0.000000446 0.000000224 27 6 0.000000513 0.000001447 0.000000418 28 6 0.000000461 0.000001857 0.000000691 29 6 0.000000103 0.000001183 0.000000444 30 6 -0.000000426 0.000000126 0.000000152 31 6 -0.000000526 -0.000000241 0.000000084 32 1 -0.000002791 0.000002941 0.000001984 33 1 -0.000002619 0.000000836 0.000000992 34 1 0.000000437 0.000000477 0.000000121 35 1 0.000000048 -0.000001804 -0.000000831 36 1 -0.000000006 -0.000003290 -0.000001382 37 1 -0.000000286 -0.000002299 -0.000000848 38 1 0.000000032 -0.000001298 -0.000000558 39 1 0.000001831 0.000001602 0.000000131 40 1 0.000001547 0.000000566 -0.000000182 41 1 0.000000853 0.000002006 0.000000568 42 1 0.000000108 0.000001504 0.000000587 43 1 -0.000000802 -0.000000457 0.000000032 44 1 -0.000001912 -0.000000951 0.000000174 45 1 -0.000001414 -0.000000536 0.000000149 46 1 0.000002272 -0.000000202 -0.000000722 47 1 0.000002277 -0.000001640 -0.000001301 48 1 0.000001928 -0.000000606 -0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000067 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= -7.28D-12 DEPred=-1.92D-11 R= 3.79D-01 Trust test= 3.79D-01 RLast= 3.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00219 0.00386 0.00471 0.00585 0.00758 Eigenvalues --- 0.00912 0.00999 0.01172 0.01660 0.01673 Eigenvalues --- 0.01804 0.01883 0.01973 0.02064 0.02111 Eigenvalues --- 0.02143 0.02152 0.02164 0.02185 0.02203 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02270 0.02284 0.02314 0.02436 0.02487 Eigenvalues --- 0.02518 0.03134 0.03598 0.04524 0.04752 Eigenvalues --- 0.05164 0.05372 0.05526 0.05585 0.05630 Eigenvalues --- 0.05688 0.06083 0.06828 0.07212 0.08103 Eigenvalues --- 0.08429 0.08766 0.08989 0.09473 0.12871 Eigenvalues --- 0.14699 0.15497 0.15783 0.15893 0.15951 Eigenvalues --- 0.15978 0.15980 0.15995 0.16004 0.16011 Eigenvalues --- 0.16024 0.16070 0.16404 0.17757 0.18228 Eigenvalues --- 0.19313 0.20484 0.21646 0.21981 0.22233 Eigenvalues --- 0.22722 0.22887 0.23082 0.23626 0.23902 Eigenvalues --- 0.24396 0.24512 0.24722 0.24969 0.25015 Eigenvalues --- 0.25169 0.25350 0.25950 0.26547 0.28530 Eigenvalues --- 0.29330 0.30220 0.30714 0.30933 0.32628 Eigenvalues --- 0.33444 0.34139 0.34509 0.34561 0.34645 Eigenvalues --- 0.34726 0.34898 0.35117 0.35330 0.35457 Eigenvalues --- 0.35489 0.35512 0.35555 0.35598 0.35775 Eigenvalues --- 0.35974 0.36028 0.36175 0.37343 0.38364 Eigenvalues --- 0.38672 0.39620 0.40876 0.42528 0.42934 Eigenvalues --- 0.43316 0.43656 0.45623 0.45797 0.45904 Eigenvalues --- 0.46767 0.47200 0.47484 0.47633 0.48035 Eigenvalues --- 0.48160 0.49778 0.50729 0.52092 0.53473 Eigenvalues --- 0.54120 0.54913 0.56045 0.58884 0.60437 Eigenvalues --- 0.66119 0.68815 1.30202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-6.93928832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18597394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 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0.00000 0.02603 D103 0.00052 0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10940 D107 -3.13057 0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13039 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.601725D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947545 6.664976 2 9 0 -2.011435 10.803161 2.889713 3 9 0 2.350522 9.529335 -0.057320 4 8 0 1.107026 8.410687 4.442314 5 7 0 1.134135 11.170777 5.057470 6 7 0 2.182761 10.901527 5.860785 7 7 0 2.701585 12.555795 4.412613 8 7 0 -0.483075 7.355947 6.490681 9 7 0 3.712694 4.224883 12.039297 10 6 0 3.095456 11.756203 5.439156 11 6 0 1.462057 12.153117 4.199051 12 6 0 -0.086757 10.392973 5.137943 13 6 0 -0.044985 9.172825 4.182739 14 6 0 -1.330248 8.307986 4.366147 15 6 0 -1.303594 7.079403 3.446994 16 6 0 -1.463262 7.860870 5.798778 17 6 0 -2.194694 7.255986 8.035860 18 6 0 -0.876002 7.013152 7.769686 19 6 0 2.938077 4.698191 11.320447 20 6 0 0.107470 6.424419 8.696818 21 6 0 -0.142991 6.371976 10.074299 22 6 0 0.779603 5.803757 10.938391 23 6 0 1.975760 5.285691 10.427639 24 6 0 2.242393 5.340176 9.055298 25 6 0 1.310163 5.907484 8.199262 26 6 0 0.061126 9.664453 2.744142 27 6 0 1.175343 9.353117 1.965870 28 6 0 1.265914 9.842405 0.671860 29 6 0 0.286739 10.640929 0.103434 30 6 0 -0.829755 10.957567 0.870871 31 6 0 -0.920160 10.467490 2.162850 32 1 0 4.075912 11.809010 5.890723 33 1 0 0.774321 12.537263 3.458021 34 1 0 0.973664 7.975166 5.303820 35 1 0 -2.195493 8.928285 4.118791 36 1 0 -2.751207 7.051501 8.938422 37 1 0 -1.057080 6.792530 10.479360 38 1 0 0.584398 5.766290 12.004025 39 1 0 3.171374 4.937409 8.667830 40 1 0 1.505797 5.947174 7.133997 41 1 0 1.965636 8.736292 2.373687 42 1 0 0.400115 11.002530 -0.911412 43 1 0 -1.629014 11.578382 0.483641 44 1 0 -0.935047 11.038172 4.903731 45 1 0 -0.171277 10.052961 6.171622 46 1 0 -0.415677 6.478949 3.655586 47 1 0 -2.191471 6.465237 3.611228 48 1 0 -1.283134 7.386035 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828324 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660493 4.226026 4.800455 0.000000 5 N 5.455289 3.837828 5.507723 2.827940 0.000000 6 N 5.987658 5.140839 6.077420 3.061625 1.348120 7 N 7.641802 5.253905 5.409530 4.441331 2.188839 8 N 2.555507 5.214033 7.458499 2.799411 4.384335 9 N 9.343823 12.639394 13.278587 9.056745 10.180389 10 C 7.260437 5.786907 5.977050 4.017465 2.082111 11 C 6.584007 3.949923 5.078415 3.767094 1.345142 12 C 4.072466 2.987839 5.803186 2.416293 1.449839 13 C 4.022174 2.863012 4.882996 1.405475 2.479373 14 C 2.842632 2.978216 5.882757 2.440625 3.840141 15 C 3.723286 3.831184 5.624496 2.928151 5.027475 16 C 1.734116 4.173754 7.184888 2.957816 4.272177 17 C 1.716956 6.252908 9.556499 5.014804 5.939486 18 C 2.539531 6.282317 8.831969 4.117877 5.355615 19 C 8.188708 11.525866 12.374925 8.027708 9.185503 20 C 3.984514 7.575329 9.555455 4.800540 6.068510 21 C 4.696659 8.645505 10.901204 6.118672 7.058904 22 C 6.071681 9.877507 11.715519 7.007304 7.969682 23 C 6.755360 10.156797 11.317390 6.807673 8.011322 24 C 6.293536 9.271122 10.029983 5.656565 7.155891 25 C 4.977568 7.949338 9.075864 4.519065 6.132218 26 C 5.240832 2.369252 3.620467 2.355764 2.961730 27 C 6.417435 3.621003 2.346359 2.650587 3.586583 28 C 7.575753 4.072216 1.343909 4.036259 4.584269 29 C 7.801874 3.615422 2.349614 4.946992 5.053840 30 C 6.868974 2.344341 3.607707 4.795093 4.629248 31 C 5.549111 1.353472 4.062838 3.679113 3.618503 32 H 8.065809 6.861019 6.599478 4.739279 3.123412 33 H 6.731862 3.330243 4.887705 4.255367 2.134242 34 H 4.165475 4.768258 5.749175 0.974504 3.209107 35 H 2.834439 2.249370 6.202211 3.358453 4.122658 36 H 2.452820 7.156052 10.634410 6.078514 6.864845 37 H 4.417724 8.637053 11.407168 6.614205 7.305297 38 H 6.771090 10.732152 12.757576 8.027793 8.818465 39 H 7.120634 9.729090 9.893828 5.846382 7.485982 40 H 4.918537 7.346120 8.078396 3.670569 5.633483 41 H 6.582490 4.511688 2.585894 2.263283 3.717634 42 H 8.834333 4.505982 2.589182 5.989971 6.016199 43 H 7.291881 2.556638 4.508652 5.761189 5.359202 44 H 4.094720 2.295672 6.138696 3.359560 2.079119 45 H 3.531309 3.836653 6.740428 2.705850 2.048157 46 H 4.207408 4.672452 5.544581 2.582475 5.136190 47 H 3.481083 4.401202 6.593682 3.918617 5.940823 48 H 4.619250 3.528193 4.881580 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480467 6.441960 0.000000 9 N 9.224548 11.339875 7.628576 0.000000 10 C 1.319566 1.359512 5.768348 10.033127 0.000000 11 C 2.201648 1.320678 5.661090 11.375048 2.088874 12 C 2.435536 3.602604 3.348207 10.005491 3.474997 13 C 3.281326 4.363597 2.969775 10.016376 4.256148 14 C 4.615369 5.856767 2.477443 10.048892 5.712128 15 C 5.708738 6.853084 3.164453 10.350802 6.722560 16 C 4.747939 6.427264 1.301709 8.885663 6.007067 17 C 6.097789 8.073998 2.308075 7.753214 7.414884 18 C 5.302772 7.402025 1.381215 6.860040 6.610627 19 C 8.298179 10.464991 6.488034 1.157928 9.188574 20 C 5.691609 7.916920 2.466481 5.385886 6.925918 21 C 6.609059 8.853583 3.731779 4.830894 7.807817 22 C 7.330633 9.584874 4.877066 3.508256 8.428308 23 C 7.241313 9.463708 5.082466 2.596092 8.246587 24 C 6.413820 8.592470 4.250737 3.508549 7.414149 25 C 5.583043 7.776555 2.869319 4.832098 6.709171 26 C 3.968016 4.256252 4.434175 11.372018 4.565707 27 C 4.310780 4.309654 5.216603 11.584941 4.639545 28 C 5.374690 4.839099 6.565068 12.913633 5.453161 29 C 6.067117 5.297851 7.223617 13.977398 6.132101 30 C 5.829034 5.250584 6.683870 13.809295 6.075717 31 C 4.846775 4.747577 5.348164 12.568917 5.340425 32 H 2.099629 2.152039 6.401099 9.770152 1.080738 33 H 3.229956 2.150800 6.133849 12.303171 3.150019 34 H 3.214920 4.976156 1.978423 8.181293 4.337806 35 H 5.108555 6.101355 3.321218 10.943632 6.142852 36 H 6.974136 8.972911 3.350902 7.706310 8.280250 37 H 6.979373 9.173233 4.068965 5.637106 8.202759 38 H 8.164852 10.402375 5.836392 3.487609 9.234824 39 H 6.665400 8.738843 4.893291 3.488196 7.544935 40 H 5.159938 7.246359 2.520736 5.647889 6.256542 41 H 4.110382 4.391747 4.985096 10.808749 4.448984 42 H 7.003619 6.004552 8.298709 14.987680 6.939928 43 H 6.625816 5.928427 7.431465 14.701734 6.849041 44 H 3.264254 3.971080 4.035030 10.905902 4.128826 45 H 2.521543 4.196621 2.733660 9.136812 3.756206 46 H 5.583366 6.871570 2.968406 9.613058 6.584724 47 H 6.623826 7.853605 3.464568 10.531415 7.699821 48 H 6.029620 6.830796 4.169451 11.308845 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339698 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827262 3.914045 2.551046 1.534591 0.000000 16 C 5.435071 2.956859 2.518793 1.506664 2.483360 17 C 7.216288 4.762563 4.810619 3.914174 4.677919 18 C 6.680958 4.355705 4.268603 3.669743 4.344295 19 C 10.414837 8.933281 8.936883 8.922528 9.254902 20 C 7.408292 5.334110 5.287144 4.936554 5.475469 21 C 8.397400 6.367039 6.524174 6.143347 6.765252 22 C 9.284332 7.446924 7.594037 7.342821 7.879595 23 C 9.285512 7.636700 7.628368 7.536951 7.918394 24 C 8.402870 6.804511 6.607808 6.599985 6.859447 25 C 7.418402 5.607376 5.350826 5.237074 5.548799 26 C 3.205123 2.506570 1.523981 2.531171 3.006484 27 C 3.592951 3.568787 2.536969 3.623756 3.675409 28 C 4.221248 4.698803 3.806976 4.768884 4.683794 29 C 4.521301 5.054430 4.348114 5.121327 5.137414 30 C 4.214086 4.367919 3.843129 4.414491 4.679860 31 C 3.558428 3.090517 2.553828 3.112257 3.643512 32 H 3.132475 4.460902 5.181551 6.618766 7.568360 33 H 1.081515 2.856847 3.537785 4.810477 5.840042 34 H 4.349059 2.645335 1.931024 2.509583 3.071824 35 H 4.876848 2.762381 2.165312 1.092980 2.159899 36 H 8.138778 5.719123 5.868575 4.950108 5.679097 37 H 8.632741 6.514249 6.807171 6.304173 7.042531 38 H 10.123214 8.306607 8.554129 8.274253 8.860675 39 H 8.657840 7.269023 6.956993 7.080245 7.202125 40 H 6.865097 5.126947 4.638930 4.612763 4.771647 41 H 3.906435 3.820736 2.739676 3.875074 3.819049 42 H 5.344941 6.099451 5.431050 6.173115 6.106493 43 H 4.867166 5.044431 4.688196 5.085136 5.397052 44 H 2.736016 1.091208 2.188963 2.810533 4.234355 45 H 3.312019 1.091441 2.178588 2.765482 4.189008 46 H 6.001451 4.198232 2.769886 2.164881 1.091995 47 H 6.785703 4.710391 3.502150 2.169638 1.092015 48 H 5.788089 4.239787 2.812116 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939365 3.765108 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758794 10.319574 6.777486 27 C 4.886739 7.252577 6.585418 10.596399 7.417768 28 C 6.136789 8.537790 7.935466 11.943680 8.799124 29 C 6.574813 8.974337 8.560617 12.967926 9.573784 30 C 5.854496 8.179353 7.946962 12.750294 9.092484 31 C 4.506594 6.813988 6.585667 11.490534 7.752108 32 H 6.802846 8.040655 7.145083 9.018886 7.253724 33 H 5.688107 7.593651 7.199293 11.311527 8.078152 34 H 2.489308 4.244967 3.229122 7.127221 3.829823 35 H 2.120823 4.259109 4.328721 9.803626 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818110 2.734895 2.724664 4.588569 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027404 2.685773 4.597581 2.150696 41 H 4.924932 7.180519 6.337265 9.863895 6.984235 42 H 7.639951 10.041080 9.638728 13.993010 10.647198 43 H 6.488301 8.720041 8.631038 13.624673 9.850634 44 H 3.342957 5.069701 4.941454 9.816857 6.063090 45 H 2.571672 3.923349 3.505836 8.053076 4.429518 46 H 2.756885 4.791188 4.174098 8.553880 5.068597 47 H 2.695080 4.494737 4.395844 9.426918 5.581220 48 H 3.437677 5.711748 5.399166 10.229299 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038239 9.086633 9.048508 7.955375 6.740419 27 C 8.739098 9.657158 9.422640 8.215977 7.123604 28 C 10.121006 11.043045 10.790864 9.565857 8.493960 29 C 10.854805 11.875919 11.752471 10.585766 9.433734 30 C 10.305454 11.423955 11.461802 10.391248 9.153573 31 C 8.942497 10.082148 10.175663 9.154066 7.887094 32 H 8.053744 8.509269 8.218755 7.431160 6.914241 33 H 9.089960 10.064595 10.129379 9.234869 8.168259 34 H 5.155057 6.041611 5.872903 4.756725 3.573811 35 H 6.798203 8.069747 8.394606 7.545758 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283673 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326808 9.130203 8.762014 7.500276 6.509157 42 H 11.934104 12.945620 12.796053 11.609976 10.478171 43 H 11.013431 12.183987 12.307536 11.286112 10.016419 44 H 7.009673 8.170449 8.489840 7.732968 6.498111 45 H 5.364824 6.456159 6.741684 6.029240 4.846748 46 H 6.425394 7.411061 7.280353 6.125278 4.893883 47 H 6.780579 7.934239 8.075927 7.110753 5.798498 48 H 7.825677 8.926520 8.915927 7.805356 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533407 5.463440 6.245011 7.015338 7.070321 33 H 3.044881 3.539225 3.907251 3.884208 3.429554 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287375 8.326566 9.605334 10.008502 9.167044 37 H 8.326579 9.166232 10.530199 11.147908 10.474840 38 H 10.060563 10.676099 12.062220 12.863700 12.365125 39 H 8.191988 8.270362 9.572111 10.686447 10.632211 40 H 5.930942 6.198321 7.549145 8.540858 8.353777 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746505 3.990511 4.917604 4.969247 4.035040 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347463 3.694228 4.800334 5.516634 5.290001 47 H 4.007619 4.731013 5.656736 5.990204 5.435518 48 H 2.667860 3.178202 3.938756 4.281079 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376319 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966564 4.925387 0.000000 35 H 2.796664 7.125225 4.720289 3.515151 0.000000 36 H 7.805772 8.861823 8.518082 5.285654 5.201920 37 H 9.093316 8.518700 9.255009 5.684079 6.805459 38 H 11.009709 9.277801 10.904877 7.065650 8.938843 39 H 9.467693 7.466553 9.520806 5.037307 8.088517 40 H 7.143586 6.520149 7.581367 2.783068 5.628325 41 H 3.371842 5.124881 4.128243 3.185750 4.516331 42 H 3.388286 7.773733 4.646221 6.937074 6.028484 43 H 2.134549 7.863581 3.942385 6.556770 4.534119 44 H 2.799701 5.165080 2.694307 3.631150 2.580014 45 H 4.099135 4.604478 3.798624 2.526103 3.094585 46 H 4.288498 7.319819 6.177239 2.624044 3.062932 47 H 4.442078 8.545881 6.759355 3.893948 2.514805 48 H 3.111719 7.776598 5.647139 3.725485 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304695 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294408 4.960135 4.302288 0.000000 40 H 4.753690 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866621 10.172126 7.449937 5.536352 42 H 11.070713 12.230993 13.937743 11.671651 9.565969 43 H 9.655842 11.097112 13.091939 11.581330 9.260928 44 H 5.955729 7.009137 8.973050 8.261382 6.070426 45 H 4.829076 5.474638 7.277604 6.601003 4.538307 46 H 5.804383 6.861022 8.438274 6.353414 4.009263 47 H 5.388506 6.968874 8.867526 7.527522 5.133038 48 H 6.710703 8.105459 9.918226 8.070867 5.680700 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506730 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522714 6.479642 6.126797 4.755431 4.377639 47 H 4.895992 6.910688 6.020167 4.915373 4.848563 48 H 3.518286 5.183629 4.622048 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921707026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000018 -0.000002 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1637 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2586 452. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000154 -0.000003005 -0.000001249 2 9 -0.000001050 -0.000001293 -0.000000266 3 9 0.000000972 0.000002921 0.000000955 4 8 0.000000426 0.000000907 0.000000291 5 7 -0.000002186 0.000000690 0.000000762 6 7 -0.000001979 0.000001518 0.000001448 7 7 -0.000003093 0.000002066 0.000001795 8 7 0.000000698 -0.000000807 -0.000000710 9 7 0.000001316 0.000001208 0.000000162 10 6 -0.000002476 0.000002196 0.000001489 11 6 -0.000002477 0.000001331 0.000001091 12 6 -0.000001230 -0.000000267 0.000000229 13 6 -0.000000183 -0.000000098 0.000000124 14 6 0.000000618 -0.000001004 -0.000000527 15 6 0.000001736 -0.000000930 -0.000000928 16 6 0.000000224 -0.000001540 -0.000000789 17 6 0.000000110 -0.000002564 -0.000001044 18 6 0.000000370 -0.000001524 -0.000000705 19 6 0.000000955 0.000000916 -0.000000157 20 6 0.000000589 -0.000000893 -0.000000519 21 6 0.000000195 -0.000001415 -0.000000563 22 6 0.000000434 -0.000000905 -0.000000509 23 6 0.000001067 0.000000119 -0.000000045 24 6 0.000001290 0.000000742 -0.000000083 25 6 0.000001373 0.000000066 -0.000000301 26 6 0.000000046 0.000000334 0.000000062 27 6 0.000000464 0.000001463 0.000000560 28 6 0.000000609 0.000001845 0.000000473 29 6 0.000000062 0.000001176 0.000000470 30 6 -0.000000438 0.000000081 0.000000221 31 6 -0.000000457 -0.000000278 -0.000000098 32 1 -0.000002820 0.000002920 0.000002029 33 1 -0.000002552 0.000000851 0.000001097 34 1 0.000000541 0.000000567 0.000000031 35 1 0.000000154 -0.000001785 -0.000000728 36 1 0.000000050 -0.000003324 -0.000001357 37 1 -0.000000273 -0.000002236 -0.000000860 38 1 0.000000046 -0.000001252 -0.000000544 39 1 0.000001824 0.000001543 0.000000118 40 1 0.000001509 0.000000552 -0.000000220 41 1 0.000000866 0.000002032 0.000000634 42 1 0.000000141 0.000001502 0.000000593 43 1 -0.000000832 -0.000000460 0.000000058 44 1 -0.000001842 -0.000000913 0.000000183 45 1 -0.000001514 -0.000000611 0.000000195 46 1 0.000002273 -0.000000198 -0.000000709 47 1 0.000002319 -0.000001611 -0.000001334 48 1 0.000001969 -0.000000634 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000062 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -1.46D-11 DEPred=-9.60D-12 R= 1.52D+00 Trust test= 1.52D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00219 0.00386 0.00471 0.00585 0.00758 Eigenvalues --- 0.00912 0.00999 0.01172 0.01660 0.01673 Eigenvalues --- 0.01804 0.01883 0.01973 0.02064 0.02111 Eigenvalues --- 0.02143 0.02152 0.02164 0.02185 0.02203 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02270 0.02284 0.02314 0.02436 0.02487 Eigenvalues --- 0.02518 0.03134 0.03598 0.04524 0.04752 Eigenvalues --- 0.05164 0.05372 0.05526 0.05585 0.05630 Eigenvalues --- 0.05688 0.06083 0.06828 0.07212 0.08103 Eigenvalues --- 0.08429 0.08766 0.08989 0.09473 0.12871 Eigenvalues --- 0.14699 0.15497 0.15783 0.15893 0.15951 Eigenvalues --- 0.15978 0.15980 0.15995 0.16004 0.16011 Eigenvalues --- 0.16024 0.16070 0.16404 0.17757 0.18228 Eigenvalues --- 0.19313 0.20484 0.21646 0.21981 0.22233 Eigenvalues --- 0.22722 0.22887 0.23082 0.23626 0.23902 Eigenvalues --- 0.24396 0.24512 0.24722 0.24969 0.25015 Eigenvalues --- 0.25169 0.25350 0.25950 0.26547 0.28530 Eigenvalues --- 0.29330 0.30220 0.30714 0.30933 0.32628 Eigenvalues --- 0.33444 0.34139 0.34509 0.34561 0.34645 Eigenvalues --- 0.34726 0.34898 0.35117 0.35330 0.35457 Eigenvalues --- 0.35489 0.35512 0.35555 0.35598 0.35775 Eigenvalues --- 0.35974 0.36028 0.36175 0.37343 0.38364 Eigenvalues --- 0.38672 0.39620 0.40876 0.42528 0.42934 Eigenvalues --- 0.43316 0.43656 0.45623 0.45797 0.45904 Eigenvalues --- 0.46767 0.47200 0.47484 0.47633 0.48035 Eigenvalues --- 0.48160 0.49778 0.50729 0.52092 0.53473 Eigenvalues --- 0.54120 0.54913 0.56045 0.58884 0.60437 Eigenvalues --- 0.66119 0.68815 1.30202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-6.28254924D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18597396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 -0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 -0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 -0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 -0.00000 -0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 -0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 -0.00000 2.09131 A59 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 -0.00000 0.00000 0.00000 0.00000 2.10286 A63 2.10473 -0.00000 0.00000 -0.00000 -0.00000 2.10473 A64 2.08370 0.00000 0.00000 -0.00000 -0.00000 2.08370 A65 2.09473 0.00000 0.00000 0.00000 0.00000 2.09473 A66 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A67 2.12954 0.00000 0.00000 0.00000 0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 0.00000 0.00000 2.08792 A70 2.09492 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A71 2.10034 0.00000 0.00000 0.00000 0.00000 2.10034 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07378 0.00000 0.00000 0.00000 0.00000 2.07378 A74 2.14144 -0.00000 0.00000 -0.00000 -0.00000 2.14144 A75 2.06236 0.00000 0.00000 0.00000 0.00000 2.06236 A76 2.09760 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A77 2.12323 0.00000 0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 0.00000 0.00000 0.00000 0.00000 -0.00028 D2 3.12094 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00718 -0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 -0.00000 0.00000 0.00000 0.00000 1.23711 D6 -0.88268 0.00000 0.00000 0.00000 0.00000 -0.88268 D7 -2.98088 0.00000 0.00000 0.00000 0.00000 -2.98087 D8 0.00621 -0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 -0.00000 0.00000 -0.00000 -0.00000 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D11 -3.14032 0.00000 0.00000 0.00000 0.00000 -3.14032 D12 -3.07922 0.00000 0.00000 0.00000 0.00000 -3.07922 D13 0.07109 0.00000 0.00000 0.00000 0.00000 0.07110 D14 -1.57195 -0.00000 0.00000 -0.00000 -0.00000 -1.57195 D15 2.57305 -0.00000 0.00000 -0.00000 -0.00000 2.57305 D16 0.52041 -0.00000 0.00000 -0.00000 -0.00000 0.52041 D17 1.49294 0.00000 0.00000 -0.00000 -0.00000 1.49293 D18 -0.64525 -0.00000 0.00000 -0.00000 -0.00000 -0.64525 D19 -2.69788 0.00000 0.00000 -0.00000 -0.00000 -2.69789 D20 -0.00318 0.00000 0.00000 0.00000 0.00000 -0.00318 D21 3.13163 0.00000 0.00000 -0.00000 -0.00000 3.13163 D22 -0.00108 -0.00000 0.00000 -0.00000 -0.00000 -0.00108 D23 -3.13577 0.00000 0.00000 0.00000 0.00000 -3.13577 D24 0.00505 0.00000 0.00000 0.00000 0.00000 0.00505 D25 3.13749 0.00000 0.00000 -0.00000 -0.00000 3.13748 D26 -0.00670 -0.00000 0.00000 0.00000 0.00000 -0.00670 D27 -3.12765 -0.00000 0.00000 -0.00000 -0.00000 -3.12765 D28 0.01258 -0.00000 0.00000 -0.00000 -0.00000 0.01258 D29 3.14122 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00046 D121 3.13039 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 -0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.057255D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963046 7.947542 6.664976 2 9 0 -2.011440 10.803152 2.889706 3 9 0 2.350535 9.529346 -0.057310 4 8 0 1.107025 8.410690 4.442317 5 7 0 1.134128 11.170778 5.057475 6 7 0 2.182751 10.901530 5.860795 7 7 0 2.701581 12.555794 4.412620 8 7 0 -0.483076 7.355946 6.490679 9 7 0 3.712698 4.224881 12.039288 10 6 0 3.095448 11.756203 5.439166 11 6 0 1.462053 12.153116 4.199054 12 6 0 -0.086763 10.392972 5.137944 13 6 0 -0.044987 9.172824 4.182740 14 6 0 -1.330249 8.307983 4.366146 15 6 0 -1.303594 7.079401 3.446991 16 6 0 -1.463265 7.860868 5.798776 17 6 0 -2.194693 7.255987 8.035860 18 6 0 -0.876002 7.013153 7.769685 19 6 0 2.938080 4.698191 11.320440 20 6 0 0.107471 6.424421 8.696816 21 6 0 -0.142978 6.372000 10.074300 22 6 0 0.779618 5.803780 10.938391 23 6 0 1.975763 5.285691 10.427633 24 6 0 2.242383 5.340154 9.055290 25 6 0 1.310153 5.907463 8.199255 26 6 0 0.061126 9.664452 2.744143 27 6 0 1.175347 9.353121 1.965876 28 6 0 1.265922 9.842410 0.671865 29 6 0 0.286745 10.640930 0.103436 30 6 0 -0.829753 10.957563 0.870869 31 6 0 -0.920161 10.467485 2.162847 32 1 0 4.075902 11.809011 5.890736 33 1 0 0.774320 12.537262 3.458022 34 1 0 0.973662 7.975167 5.303822 35 1 0 -2.195495 8.928282 4.118789 36 1 0 -2.751204 7.051501 8.938423 37 1 0 -1.057056 6.792573 10.479364 38 1 0 0.584423 5.766331 12.004027 39 1 0 3.171355 4.937369 8.667818 40 1 0 1.505777 5.947136 7.133987 41 1 0 1.965642 8.736300 2.373696 42 1 0 0.400125 11.002533 -0.911409 43 1 0 -1.629012 11.578376 0.483636 44 1 0 -0.935054 11.038170 4.903730 45 1 0 -0.171286 10.052959 6.171622 46 1 0 -0.415677 6.478947 3.655587 47 1 0 -2.191471 6.465236 3.611222 48 1 0 -1.283130 7.386033 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828326 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660493 4.226026 4.800453 0.000000 5 N 5.455286 3.837834 5.507719 2.827940 0.000000 6 N 5.987652 5.140845 6.077418 3.061626 1.348120 7 N 7.641799 5.253911 5.409519 4.441326 2.188839 8 N 2.555507 5.214032 7.458497 2.799409 4.384332 9 N 9.343822 12.639393 13.278574 9.056738 10.180385 10 C 7.260432 5.786913 5.977043 4.017462 2.082112 11 C 6.584005 3.949930 5.078406 3.767091 1.345142 12 C 4.072464 2.987843 5.803183 2.416293 1.449838 13 C 4.022174 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882759 2.440626 3.840141 15 C 3.723288 3.831180 5.624501 2.928154 5.027476 16 C 1.734116 4.173754 7.184889 2.957816 4.272176 17 C 1.716956 6.252909 9.556498 5.014801 5.939480 18 C 2.539531 6.282317 8.831966 4.117874 5.355609 19 C 8.188707 11.525866 12.374913 8.027702 9.185498 20 C 3.984514 7.575328 9.555450 4.800535 6.068504 21 C 4.696660 8.645500 10.901191 6.118660 7.058882 22 C 6.071682 9.877502 11.715505 7.007293 7.969662 23 C 6.755359 10.156797 11.317381 6.807668 8.011317 24 C 6.293534 9.271127 10.029980 5.656567 7.155902 25 C 4.977566 7.949344 9.075863 4.519070 6.132231 26 C 5.240833 2.369252 3.620467 2.355763 2.961732 27 C 6.417437 3.621003 2.346359 2.650586 3.586581 28 C 7.575756 4.072216 1.343909 4.036258 4.584267 29 C 7.801878 3.615422 2.349614 4.946991 5.053840 30 C 6.868977 2.344340 3.607707 4.795093 4.629250 31 C 5.549113 1.353472 4.062838 3.679113 3.618507 32 H 8.065803 6.861025 6.599471 4.739276 3.123412 33 H 6.731863 3.330251 4.887696 4.255364 2.134242 34 H 4.165474 4.768259 5.749173 0.974504 3.209107 35 H 2.834441 2.249369 6.202215 3.358453 4.122658 36 H 2.452821 7.156055 10.634410 6.078511 6.864839 37 H 4.417726 8.637042 11.407151 6.614188 7.305261 38 H 6.771092 10.732145 12.757558 8.027777 8.818436 39 H 7.120632 9.729099 9.893829 5.846390 7.486005 40 H 4.918534 7.346131 8.078404 3.670585 5.633513 41 H 6.582491 4.511687 2.585895 2.263281 3.717630 42 H 8.834336 4.505982 2.589182 5.989970 6.016198 43 H 7.291883 2.556638 4.508652 5.761188 5.359205 44 H 4.094719 2.295677 6.138694 3.359559 2.079119 45 H 3.531303 3.836656 6.740426 2.705850 2.048157 46 H 4.207408 4.672450 5.544589 2.582479 5.136192 47 H 3.481088 4.401195 6.593688 3.918620 5.940824 48 H 4.619254 3.528188 4.881586 3.307362 5.218801 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480463 6.441955 0.000000 9 N 9.224541 11.339865 7.628575 0.000000 10 C 1.319566 1.359512 5.768343 10.033117 0.000000 11 C 2.201648 1.320678 5.661087 11.375042 2.088874 12 C 2.435536 3.602603 3.348206 10.005489 3.474997 13 C 3.281328 4.363595 2.969773 10.016372 4.256148 14 C 4.615369 5.856766 2.477442 10.048889 5.712127 15 C 5.708740 6.853083 3.164453 10.350799 6.722560 16 C 4.747937 6.427262 1.301709 8.885662 6.007065 17 C 6.097779 8.073990 2.308075 7.753213 7.414875 18 C 5.302764 7.402017 1.381215 6.860040 6.610618 19 C 8.298172 10.464982 6.488033 1.157928 9.188564 20 C 5.691600 7.916911 2.466481 5.385885 6.925908 21 C 6.609030 8.853556 3.731777 4.830894 7.807786 22 C 7.330608 9.584848 4.877064 3.508256 8.428279 23 C 7.241305 9.463699 5.082466 2.596092 8.246578 24 C 6.413833 8.592480 4.250738 3.508548 7.414160 25 C 5.583057 7.776566 2.869321 4.832097 6.709183 26 C 3.968019 4.256251 4.434173 11.372012 4.565708 27 C 4.310781 4.309647 5.216600 11.584932 4.639541 28 C 5.374691 4.839092 6.565066 12.913623 5.453158 29 C 6.067119 5.297848 7.223615 13.977389 6.132101 30 C 5.829038 5.250587 6.683868 13.809289 6.075720 31 C 4.846780 4.747581 5.348163 12.568913 5.340429 32 H 2.099629 2.152039 6.401093 9.770140 1.080738 33 H 3.229956 2.150799 6.133847 12.303165 3.150020 34 H 3.214920 4.976152 1.978421 8.181287 4.337803 35 H 5.108554 6.101354 3.321217 10.943630 6.142851 36 H 6.974126 8.972904 3.350902 7.706308 8.280240 37 H 6.979330 9.173192 4.068962 5.637106 8.202714 38 H 8.164816 10.402338 5.836390 3.487609 9.234784 39 H 6.665428 8.738867 4.893293 3.488194 7.544963 40 H 5.159974 7.246389 2.520740 5.647888 6.256576 41 H 4.110379 4.391736 4.985093 10.808737 4.448976 42 H 7.003621 6.004548 8.298707 14.987670 6.939927 43 H 6.625821 5.928431 7.431463 14.701730 6.849046 44 H 3.264254 3.971081 4.035029 10.905902 4.128827 45 H 2.521542 4.196622 2.733659 9.136812 3.756207 46 H 5.583369 6.871569 2.968403 9.613051 6.584724 47 H 6.623828 7.853604 3.464571 10.531415 7.699821 48 H 6.029621 6.830794 4.169450 11.308839 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754988 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956859 2.518793 1.506664 2.483360 17 C 7.216283 4.762559 4.810617 3.914175 4.677922 18 C 6.680952 4.355702 4.268600 3.669742 4.344296 19 C 10.414831 8.933279 8.936879 8.922525 9.254899 20 C 7.408286 5.334107 5.287140 4.936553 5.475469 21 C 8.397377 6.367024 6.524164 6.143344 6.765255 22 C 9.284311 7.446911 7.594028 7.342818 7.879597 23 C 9.285506 7.636698 7.628364 7.536949 7.918392 24 C 8.402880 6.804520 6.607811 6.599984 6.859442 25 C 7.418414 5.607387 5.350830 5.237075 5.548794 26 C 3.205122 2.506571 1.523982 2.531171 3.006484 27 C 3.592946 3.568785 2.536968 3.623758 3.675412 28 C 4.221243 4.698801 3.806976 4.768886 4.683797 29 C 4.521299 5.054430 4.348115 5.121329 5.137415 30 C 4.214088 4.367920 3.843129 4.414491 4.679859 31 C 3.558431 3.090519 2.553829 3.112257 3.643510 32 H 3.132476 4.460901 5.181550 6.618765 7.568360 33 H 1.081515 2.856848 3.537785 4.810478 5.840042 34 H 4.349057 2.645335 1.931025 2.509584 3.071826 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138773 5.719119 5.868573 4.950110 5.679100 37 H 8.632706 6.514224 6.807155 6.304169 7.042536 38 H 10.123184 8.306588 8.554116 8.274250 8.860679 39 H 8.657862 7.269041 6.957002 7.080245 7.202118 40 H 6.865124 5.126971 4.638944 4.612764 4.771638 41 H 3.906426 3.820732 2.739676 3.875076 3.819055 42 H 5.344938 6.099450 5.431050 6.173117 6.106495 43 H 4.867170 5.044432 4.688196 5.085136 5.397050 44 H 2.736018 1.091208 2.188963 2.810533 4.234355 45 H 3.312020 1.091441 2.178588 2.765481 4.189007 46 H 6.001452 4.198233 2.769887 2.164881 1.091995 47 H 6.785703 4.710392 3.502151 2.169638 1.092015 48 H 5.788088 4.239786 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430106 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737127 6.608793 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227957 0.000000 21 C 4.715930 3.024270 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774169 2.455046 2.421081 23 C 6.315439 5.195705 4.263963 1.438164 2.789794 24 C 5.539919 4.939362 3.765107 2.454998 2.421154 25 C 4.155711 3.758877 2.487238 3.722134 1.400448 26 C 3.861020 6.236321 5.758791 10.319569 6.777483 27 C 4.886739 7.252576 6.585415 10.596390 7.417763 28 C 6.136790 8.537790 7.935464 11.943670 8.799119 29 C 6.574815 8.974338 8.560615 12.967919 9.573781 30 C 5.854497 8.179354 7.946960 12.750289 9.092482 31 C 4.506595 6.813988 6.585666 11.490531 7.752106 32 H 6.802843 8.040644 7.145072 9.018874 7.253712 33 H 5.688108 7.593649 7.199290 11.311522 8.078148 34 H 2.489309 4.244965 3.229119 7.127216 3.829818 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601517 2.936601 37 H 4.818107 2.734900 2.724664 4.588569 2.160818 38 H 6.861870 5.068423 4.649415 2.673559 3.405615 39 H 6.185301 5.879612 4.636445 2.673579 3.405811 40 H 3.776290 4.027399 2.685773 4.597580 2.150696 41 H 4.924933 7.180517 6.337261 9.863884 6.984228 42 H 7.639952 10.041081 9.638726 13.993001 10.647194 43 H 6.488301 8.720042 8.631037 13.624669 9.850632 44 H 3.342958 5.069698 4.941452 9.816857 6.063089 45 H 2.571671 3.923342 3.505831 8.053076 4.429515 46 H 2.756883 4.791188 4.174096 8.553874 5.068595 47 H 2.695081 4.494744 4.395849 9.426918 5.581224 48 H 3.437678 5.711751 5.399167 10.229293 6.520985 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038229 9.086623 9.048504 7.955377 6.740422 27 C 8.739086 9.657145 9.422632 8.215976 7.123605 28 C 10.120995 11.043033 10.790856 9.565856 8.493961 29 C 10.854795 11.875908 11.752465 10.585766 9.433735 30 C 10.305446 11.423947 11.461798 10.391249 9.153576 31 C 8.942489 10.082141 10.175660 9.154069 7.887098 32 H 8.053710 8.509236 8.218743 7.431171 6.914253 33 H 9.089941 10.064578 10.129375 9.234879 8.168271 34 H 5.155045 6.041600 5.872898 4.756727 3.573815 35 H 6.798200 8.069744 8.394604 7.545758 6.169693 36 H 2.924857 4.245395 5.261183 5.279989 4.283668 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326795 9.130188 8.762005 7.500273 6.509157 42 H 11.934094 12.945609 12.796046 11.609976 10.478172 43 H 11.013424 12.183979 12.307533 11.286114 10.016423 44 H 7.009660 8.170439 8.489840 7.732978 6.498122 45 H 5.364808 6.456146 6.741684 6.029252 4.846762 46 H 6.425394 7.411060 7.280348 6.125270 4.893874 47 H 6.780590 7.934248 8.075929 7.110748 5.798493 48 H 7.825678 8.926519 8.915923 7.805349 6.523523 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533409 5.463437 6.245008 7.015338 7.070324 33 H 3.044881 3.539220 3.907245 3.884205 3.429556 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742980 4.022201 4.969741 5.021727 4.065983 36 H 7.287375 8.326565 9.605335 10.008504 9.167046 37 H 8.326564 9.166216 10.530183 11.147894 10.474826 38 H 10.060550 10.676083 12.062204 12.863686 12.365113 39 H 8.191995 8.270366 9.572114 10.686451 10.632217 40 H 5.930952 6.198330 7.549154 8.540866 8.353786 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990510 4.917602 4.969247 4.035041 45 H 3.457249 4.471185 5.688341 6.113787 5.417552 46 H 3.347464 3.694233 4.800339 5.516637 5.290002 47 H 4.007619 4.731016 5.656739 5.990204 5.435515 48 H 2.667858 3.178205 3.938759 4.281080 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376323 0.000000 33 H 2.971989 4.165201 0.000000 34 H 4.434404 4.966560 4.925386 0.000000 35 H 2.796664 7.125224 4.720291 3.515152 0.000000 36 H 7.805773 8.861810 8.518080 5.285652 5.201922 37 H 9.093303 8.518651 9.254979 5.684063 6.805454 38 H 11.009698 9.277755 10.904851 7.065636 8.938840 39 H 9.467700 7.466583 9.520826 5.037315 8.088519 40 H 7.143596 6.520184 7.581393 2.783085 5.628327 41 H 3.371842 5.124873 4.128234 3.185748 4.516333 42 H 3.388286 7.773733 4.646218 6.937074 6.028487 43 H 2.134549 7.863585 3.942390 6.556770 4.534119 44 H 2.799704 5.165081 2.694310 3.631151 2.580013 45 H 4.099137 4.604479 3.798625 2.526105 3.094583 46 H 4.288498 7.319820 6.177241 2.624047 3.062932 47 H 4.442074 8.545881 6.759355 3.893951 2.514804 48 H 3.111716 7.776596 5.647138 3.725485 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304708 0.000000 38 H 4.709140 2.464189 0.000000 39 H 6.294401 4.960135 4.302288 0.000000 40 H 4.753682 4.298188 4.959725 2.479197 0.000000 41 H 8.257290 8.866602 10.172108 7.449940 5.536361 42 H 11.070715 12.230979 13.937728 11.671655 9.565977 43 H 9.655845 11.097099 13.091928 11.581336 9.260936 44 H 5.955727 7.009113 8.973033 8.261400 6.070447 45 H 4.829070 5.474609 7.277584 6.601024 4.538334 46 H 5.804383 6.861025 8.438275 6.353403 4.009249 47 H 5.388513 6.968889 8.867538 7.527512 5.133025 48 H 6.710707 8.105462 9.918227 8.070858 5.680691 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484831 5.966558 4.506732 0.000000 45 H 4.552395 7.169207 6.066716 1.778070 0.000000 46 H 3.522722 6.479646 6.126796 4.755431 4.377639 47 H 4.895998 6.910690 6.020163 4.915373 4.848562 48 H 3.518291 5.183631 4.622045 4.442279 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924619081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000019 0.000004 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1285 697. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2259 856. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000019 -0.000002896 -0.000001229 2 9 -0.000000950 -0.000001337 -0.000000258 3 9 0.000001058 0.000002851 0.000000849 4 8 0.000000457 0.000000779 0.000000208 5 7 -0.000001878 0.000000810 0.000000921 6 7 -0.000002135 0.000001299 0.000000919 7 7 -0.000002782 0.000002264 0.000001650 8 7 0.000000520 -0.000000995 -0.000000401 9 7 0.000001225 0.000001288 0.000000137 10 6 -0.000002710 0.000002271 0.000001794 11 6 -0.000002603 0.000001069 0.000001302 12 6 -0.000001551 -0.000000284 0.000000339 13 6 -0.000000073 0.000000100 -0.000000049 14 6 0.000000516 -0.000001141 -0.000000646 15 6 0.000001944 -0.000000840 -0.000000836 16 6 0.000000568 -0.000001514 -0.000000711 17 6 0.000000251 -0.000002706 -0.000001197 18 6 0.000000524 -0.000001503 -0.000000774 19 6 0.000001443 0.000000588 0.000000242 20 6 0.000000639 -0.000000943 -0.000000597 21 6 0.000000202 -0.000001460 -0.000000747 22 6 0.000000180 -0.000000867 -0.000000429 23 6 0.000000856 0.000000275 -0.000000315 24 6 0.000001463 0.000000792 -0.000000209 25 6 0.000001046 0.000000277 -0.000000248 26 6 -0.000000047 0.000000433 0.000000238 27 6 0.000000516 0.000001471 0.000000409 28 6 0.000000474 0.000001853 0.000000730 29 6 0.000000090 0.000001179 0.000000449 30 6 -0.000000424 0.000000120 0.000000123 31 6 -0.000000469 -0.000000241 0.000000119 32 1 -0.000002792 0.000002951 0.000001975 33 1 -0.000002588 0.000000791 0.000001040 34 1 0.000000457 0.000000561 0.000000112 35 1 0.000000089 -0.000001731 -0.000000780 36 1 0.000000012 -0.000003278 -0.000001378 37 1 -0.000000297 -0.000002338 -0.000000861 38 1 0.000000031 -0.000001352 -0.000000527 39 1 0.000001883 0.000001617 0.000000148 40 1 0.000001568 0.000000618 -0.000000155 41 1 0.000000849 0.000002013 0.000000563 42 1 0.000000104 0.000001497 0.000000584 43 1 -0.000000799 -0.000000456 0.000000023 44 1 -0.000001841 -0.000000892 0.000000120 45 1 -0.000001450 -0.000000556 0.000000165 46 1 0.000002248 -0.000000196 -0.000000729 47 1 0.000002261 -0.000001637 -0.000001296 48 1 0.000001934 -0.000000604 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000098 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= 5.00D-11 DEPred=-1.06D-11 R=-4.73D+00 Trust test=-4.73D+00 RLast= 4.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00219 0.00386 0.00471 0.00585 0.00758 Eigenvalues --- 0.00912 0.00999 0.01172 0.01660 0.01673 Eigenvalues --- 0.01804 0.01883 0.01973 0.02064 0.02111 Eigenvalues --- 0.02143 0.02152 0.02164 0.02185 0.02203 Eigenvalues --- 0.02210 0.02216 0.02235 0.02248 0.02261 Eigenvalues --- 0.02270 0.02284 0.02314 0.02436 0.02487 Eigenvalues --- 0.02518 0.03134 0.03598 0.04524 0.04752 Eigenvalues --- 0.05164 0.05372 0.05526 0.05585 0.05630 Eigenvalues --- 0.05688 0.06083 0.06828 0.07212 0.08103 Eigenvalues --- 0.08429 0.08766 0.08989 0.09473 0.12871 Eigenvalues --- 0.14699 0.15497 0.15783 0.15893 0.15951 Eigenvalues --- 0.15978 0.15980 0.15995 0.16004 0.16011 Eigenvalues --- 0.16024 0.16070 0.16404 0.17757 0.18228 Eigenvalues --- 0.19313 0.20484 0.21646 0.21981 0.22233 Eigenvalues --- 0.22722 0.22887 0.23082 0.23626 0.23902 Eigenvalues --- 0.24396 0.24512 0.24722 0.24969 0.25015 Eigenvalues --- 0.25169 0.25350 0.25950 0.26547 0.28530 Eigenvalues --- 0.29330 0.30220 0.30714 0.30933 0.32628 Eigenvalues --- 0.33444 0.34139 0.34509 0.34561 0.34645 Eigenvalues --- 0.34726 0.34898 0.35117 0.35330 0.35457 Eigenvalues --- 0.35489 0.35512 0.35555 0.35598 0.35775 Eigenvalues --- 0.35974 0.36028 0.36175 0.37343 0.38364 Eigenvalues --- 0.38672 0.39620 0.40876 0.42528 0.42934 Eigenvalues --- 0.43316 0.43656 0.45623 0.45797 0.45904 Eigenvalues --- 0.46767 0.47200 0.47484 0.47633 0.48035 Eigenvalues --- 0.48160 0.49778 0.50729 0.52092 0.53473 Eigenvalues --- 0.54120 0.54913 0.56045 0.58884 0.60437 Eigenvalues --- 0.66119 0.68815 1.30202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.10922017D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18597396D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 -0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 -0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.137888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963043 7.947548 6.664978 2 9 0 -2.011429 10.803168 2.889719 3 9 0 2.350512 9.529319 -0.057329 4 8 0 1.107027 8.410685 4.442313 5 7 0 1.134142 11.170778 5.057465 6 7 0 2.182772 10.901527 5.860774 7 7 0 2.701586 12.555803 4.412606 8 7 0 -0.483074 7.355950 6.490684 9 7 0 3.712689 4.224879 12.039303 10 6 0 3.095463 11.756208 5.439145 11 6 0 1.462057 12.153122 4.199048 12 6 0 -0.086749 10.392974 5.137943 13 6 0 -0.044982 9.172825 4.182739 14 6 0 -1.330246 8.307989 4.366150 15 6 0 -1.303597 7.079406 3.446997 16 6 0 -1.463260 7.860874 5.798781 17 6 0 -2.194694 7.255987 8.035861 18 6 0 -0.876002 7.013153 7.769688 19 6 0 2.938074 4.698188 11.320452 20 6 0 0.107469 6.424419 8.696820 21 6 0 -0.143005 6.371949 10.074298 22 6 0 0.779588 5.803730 10.938390 23 6 0 1.975758 5.285688 10.427642 24 6 0 2.242403 5.340199 9.055305 25 6 0 1.310174 5.907508 8.199268 26 6 0 0.061127 9.664453 2.744142 27 6 0 1.175340 9.353110 1.965867 28 6 0 1.265908 9.842395 0.671855 29 6 0 0.286734 10.640922 0.103431 30 6 0 -0.829755 10.957567 0.870872 31 6 0 -0.920158 10.467492 2.162853 32 1 0 4.075920 11.809016 5.890707 33 1 0 0.774317 12.537269 3.458022 34 1 0 0.973666 7.975166 5.303820 35 1 0 -2.195491 8.928291 4.118795 36 1 0 -2.751208 7.051502 8.938422 37 1 0 -1.057104 6.792483 10.479356 38 1 0 0.584372 5.766242 12.004022 39 1 0 3.171394 4.937452 8.667840 40 1 0 1.505819 5.947217 7.134006 41 1 0 1.965632 8.736282 2.373681 42 1 0 0.400108 11.002521 -0.911416 43 1 0 -1.629013 11.578385 0.483644 44 1 0 -0.935040 11.038173 4.903734 45 1 0 -0.171266 10.052962 6.171622 46 1 0 -0.415681 6.478950 3.655589 47 1 0 -2.191475 6.465243 3.611232 48 1 0 -1.283137 7.386037 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828324 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660494 4.226026 4.800455 0.000000 5 N 5.455295 3.837821 5.507727 2.827943 0.000000 6 N 5.987667 5.140833 6.077420 3.061626 1.348120 7 N 7.641807 5.253895 5.409545 4.441340 2.188839 8 N 2.555507 5.214032 7.458499 2.799413 4.384338 9 N 9.343824 12.639395 13.278596 9.056749 10.180397 10 C 7.260445 5.786899 5.977057 4.017471 2.082111 11 C 6.584009 3.949914 5.078429 3.767103 1.345142 12 C 4.072469 2.987836 5.803188 2.416293 1.449839 13 C 4.022175 2.863011 4.882997 1.405476 2.479374 14 C 2.842632 2.978217 5.882754 2.440625 3.840141 15 C 3.723283 3.831187 5.624489 2.928150 5.027475 16 C 1.734116 4.173754 7.184886 2.957816 4.272179 17 C 1.716956 6.252908 9.556498 5.014806 5.939494 18 C 2.539532 6.282318 8.831970 4.117879 5.355622 19 C 8.188709 11.525867 12.374932 8.027712 9.185510 20 C 3.984514 7.575328 9.555458 4.800542 6.068517 21 C 4.696658 8.645512 10.901215 6.118683 7.058929 22 C 6.071680 9.877513 11.715531 7.007314 7.969705 23 C 6.755361 10.156797 11.317396 6.807677 8.011330 24 C 6.293537 9.271115 10.029981 5.656559 7.155880 25 C 4.977569 7.949330 9.075859 4.519057 6.132205 26 C 5.240832 2.369252 3.620467 2.355764 2.961729 27 C 6.417434 3.621003 2.346359 2.650588 3.586585 28 C 7.575751 4.072216 1.343909 4.036259 4.584271 29 C 7.801872 3.615422 2.349614 4.946992 5.053840 30 C 6.868973 2.344341 3.607707 4.795094 4.629245 31 C 5.549111 1.353472 4.062838 3.679113 3.618499 32 H 8.065819 6.861011 6.599484 4.739285 3.123412 33 H 6.731862 3.330233 4.887725 4.255376 2.134242 34 H 4.165476 4.768257 5.749175 0.974504 3.209109 35 H 2.834438 2.249371 6.202208 3.358453 4.122657 36 H 2.452819 7.156052 10.634409 6.078516 6.864853 37 H 4.417721 8.637067 11.407184 6.614222 7.305336 38 H 6.771089 10.732163 12.757593 8.027807 8.818498 39 H 7.120636 9.729078 9.893819 5.846370 7.485958 40 H 4.918541 7.346105 8.078382 3.670548 5.633450 41 H 6.582490 4.511688 2.585894 2.263284 3.717639 42 H 8.834330 4.505982 2.589182 5.989971 6.016199 43 H 7.291879 2.556639 4.508652 5.761189 5.359198 44 H 4.094721 2.295669 6.138700 3.359560 2.079118 45 H 3.531316 3.836652 6.740430 2.705849 2.048157 46 H 4.207405 4.672455 5.544577 2.582475 5.136191 47 H 3.481078 4.401203 6.593674 3.918617 5.940823 48 H 4.619248 3.528197 4.881572 3.307360 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480473 6.441966 0.000000 9 N 9.224559 11.339891 7.628578 0.000000 10 C 1.319566 1.359512 5.768356 10.033144 0.000000 11 C 2.201648 1.320678 5.661094 11.375060 2.088874 12 C 2.435537 3.602604 3.348207 10.005493 3.474997 13 C 3.281326 4.363601 2.969776 10.016380 4.256150 14 C 4.615370 5.856769 2.477444 10.048894 5.712130 15 C 5.708739 6.853088 3.164454 10.350805 6.722563 16 C 4.747943 6.427268 1.301709 8.885665 6.007073 17 C 6.097801 8.074007 2.308075 7.753215 7.414896 18 C 5.302783 7.402034 1.381215 6.860041 6.610639 19 C 8.298191 10.465007 6.488035 1.157928 9.188590 20 C 5.691620 7.916932 2.466481 5.385887 6.925932 21 C 6.609092 8.853615 3.731782 4.830894 7.807853 22 C 7.330665 9.584906 4.877068 3.508256 8.428344 23 C 7.241325 9.463723 5.082467 2.596093 8.246604 24 C 6.413809 8.592464 4.250736 3.508550 7.414142 25 C 5.583029 7.776546 2.869317 4.832099 6.709161 26 C 3.968013 4.256254 4.434176 11.372022 4.565706 27 C 4.310779 4.309664 5.216604 11.584947 4.639549 28 C 5.374689 4.839108 6.565068 12.913640 5.453165 29 C 6.067114 5.297855 7.223617 13.977404 6.132101 30 C 5.829029 5.250581 6.683870 13.809299 6.075712 31 C 4.846770 4.747574 5.348164 12.568920 5.340420 32 H 2.099629 2.152039 6.401109 9.770174 1.080738 33 H 3.229956 2.150800 6.133852 12.303180 3.150019 34 H 3.214922 4.976164 1.978424 8.181297 4.337812 35 H 5.108555 6.101354 3.321218 10.943634 6.142852 36 H 6.974150 8.972920 3.350902 7.706311 8.280263 37 H 6.979423 9.173280 4.068969 5.637105 8.202811 38 H 8.164896 10.402419 5.836395 3.487608 9.234873 39 H 6.665372 8.738822 4.893289 3.488198 7.544910 40 H 5.159900 7.246329 2.520731 5.647890 6.256508 41 H 4.110384 4.391763 4.985097 10.808756 4.448993 42 H 7.003617 6.004556 8.298709 14.987686 6.939928 43 H 6.625811 5.928421 7.431465 14.701737 6.849035 44 H 3.264254 3.971077 4.035028 10.905903 4.128825 45 H 2.521544 4.196621 2.733660 9.136812 3.756206 46 H 5.583367 6.871577 2.968406 9.613061 6.584729 47 H 6.623828 7.853608 3.464569 10.531418 7.699824 48 H 6.029618 6.830798 4.169452 11.308848 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339701 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827265 3.914045 2.551045 1.534591 0.000000 16 C 5.435073 2.956859 2.518793 1.506664 2.483359 17 C 7.216294 4.762567 4.810621 3.914174 4.677917 18 C 6.680964 4.355708 4.268605 3.669743 4.344294 19 C 10.414848 8.933283 8.936887 8.922530 9.254904 20 C 7.408300 5.334112 5.287146 4.936555 5.475469 21 C 8.397425 6.367056 6.524185 6.143350 6.765249 22 C 9.284357 7.446938 7.594047 7.342824 7.879593 23 C 9.285522 7.636702 7.628370 7.536953 7.918396 24 C 8.402862 6.804499 6.607803 6.599984 6.859452 25 C 7.418391 5.607362 5.350818 5.237073 5.548804 26 C 3.205126 2.506570 1.523981 2.531170 3.006483 27 C 3.592962 3.568789 2.536969 3.623754 3.675405 28 C 4.221259 4.698804 3.806976 4.768882 4.683789 29 C 4.521306 5.054432 4.348114 5.121325 5.137410 30 C 4.214085 4.367919 3.843128 4.414489 4.679859 31 C 3.558425 3.090515 2.553828 3.112257 3.643512 32 H 3.132475 4.460902 5.181553 6.618769 7.568364 33 H 1.081515 2.856847 3.537788 4.810477 5.840044 34 H 4.349065 2.645333 1.931024 2.509583 3.071824 35 H 4.876847 2.762381 2.165311 1.092980 2.159899 36 H 8.138784 5.719127 5.868577 4.950108 5.679094 37 H 8.632780 6.514278 6.807188 6.304178 7.042525 38 H 10.123250 8.306629 8.554143 8.274257 8.860672 39 H 8.657819 7.269002 6.956982 7.080242 7.202132 40 H 6.865067 5.126918 4.638912 4.612759 4.771656 41 H 3.906450 3.820738 2.739677 3.875072 3.819045 42 H 5.344947 6.099453 5.431050 6.173113 6.106488 43 H 4.867162 5.044430 4.688195 5.085135 5.397052 44 H 2.736014 1.091208 2.188963 2.810532 4.234354 45 H 3.312018 1.091441 2.178588 2.765483 4.189008 46 H 6.001457 4.198232 2.769886 2.164881 1.091994 47 H 6.785705 4.710391 3.502150 2.169638 1.092015 48 H 5.788091 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737130 6.608796 5.702119 0.000000 20 C 3.595724 2.535415 1.474244 4.227959 0.000000 21 C 4.715933 3.024265 2.501930 3.721213 1.401048 22 C 5.973090 4.402282 3.774169 2.455047 2.421081 23 C 6.315440 5.195706 4.263964 1.438165 2.789795 24 C 5.539919 4.939367 3.765108 2.455000 2.421155 25 C 4.155709 3.758882 2.487238 3.722136 1.400448 26 C 3.861019 6.236323 5.758795 10.319578 6.777488 27 C 4.886738 7.252577 6.585419 10.596404 7.417770 28 C 6.136787 8.537790 7.935467 11.943685 8.799126 29 C 6.574812 8.974336 8.560617 12.967931 9.573786 30 C 5.854495 8.179353 7.946962 12.750297 9.092485 31 C 4.506594 6.813988 6.585668 11.490537 7.752109 32 H 6.802852 8.040669 7.145097 9.018907 7.253741 33 H 5.688108 7.593653 7.199297 11.311535 8.078158 34 H 2.489309 4.244970 3.229125 7.127225 3.829826 35 H 2.120823 4.259109 4.328721 9.803628 5.703623 36 H 3.488730 1.079879 2.209933 6.601521 2.936603 37 H 4.818113 2.734889 2.724664 4.588569 2.160818 38 H 6.861873 5.068417 4.649415 2.673559 3.405615 39 H 6.185299 5.879618 4.636446 2.673581 3.405811 40 H 3.776287 4.027408 2.685774 4.597581 2.150696 41 H 4.924932 7.180520 6.337267 9.863902 6.984238 42 H 7.639949 10.041079 9.638728 13.993015 10.647199 43 H 6.488300 8.720040 8.631038 13.624676 9.850635 44 H 3.342955 5.069702 4.941454 9.816857 6.063090 45 H 2.571674 3.923355 3.505839 8.053076 4.429520 46 H 2.756884 4.791185 4.174097 8.553883 5.068597 47 H 2.695079 4.494733 4.395843 9.426920 5.581220 48 H 3.437677 5.711745 5.399166 10.229301 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417265 2.791967 2.407345 1.386972 0.000000 26 C 8.038248 9.086643 9.048511 7.955370 6.740412 27 C 8.739108 9.657168 9.422644 8.215973 7.123598 28 C 10.121016 11.043056 10.790869 9.565853 8.493954 29 C 10.854814 11.875928 11.752475 10.585762 9.433728 30 C 10.305463 11.423964 11.461804 10.391242 9.153567 31 C 8.942506 10.082156 10.175665 9.154061 7.887088 32 H 8.053785 8.509311 8.218775 7.431154 6.914232 33 H 9.089981 10.064616 10.129387 9.234862 8.168249 34 H 5.155067 6.041621 5.872906 4.756720 3.573803 35 H 6.798206 8.069750 8.394607 7.545756 6.169690 36 H 2.924847 4.245389 5.261186 5.279998 4.283678 37 H 1.084665 2.135833 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326820 9.130214 8.762020 7.500272 6.509152 42 H 11.934114 12.945630 12.796057 11.609973 10.478165 43 H 11.013439 12.183995 12.307538 11.286106 10.016413 44 H 7.009686 8.170460 8.489840 7.732955 6.498097 45 H 5.364842 6.456173 6.741684 6.029225 4.846731 46 H 6.425390 7.411059 7.280354 6.125284 4.893889 47 H 6.780572 7.934234 8.075929 7.110762 5.798508 48 H 7.825675 8.926518 8.915928 7.805359 6.523532 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533406 5.463443 6.245013 7.015336 7.070316 33 H 3.044887 3.539239 3.907267 3.884218 3.429556 34 H 3.199745 3.616813 5.002705 5.884062 5.638978 35 H 2.742978 4.022197 4.969735 5.021722 4.065980 36 H 7.287376 8.326566 9.605334 10.008501 9.167043 37 H 8.326595 9.166249 10.530215 11.147924 10.474854 38 H 10.060577 10.676114 12.062235 12.863714 12.365138 39 H 8.191977 8.270351 9.572101 10.686437 10.632200 40 H 5.930926 6.198305 7.549130 8.540844 8.353763 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746506 3.990514 4.917607 4.969250 4.035041 45 H 3.457249 4.471187 5.688343 6.113788 5.417552 46 H 3.347463 3.694226 4.800331 5.516632 5.290001 47 H 4.007618 4.731008 5.656730 5.990199 5.435515 48 H 2.667858 3.178196 3.938749 4.281074 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376314 0.000000 33 H 2.971983 4.165201 0.000000 34 H 4.434404 4.966570 4.925393 0.000000 35 H 2.796663 7.125226 4.720286 3.515151 0.000000 36 H 7.805772 8.861839 8.518084 5.285657 5.201919 37 H 9.093331 8.518758 9.255042 5.684095 6.805464 38 H 11.009722 9.277857 10.904907 7.065663 8.938848 39 H 9.467682 7.466527 9.520788 5.037295 8.088514 40 H 7.143572 6.520114 7.581341 2.783046 5.628321 41 H 3.371842 5.124888 4.128260 3.185752 4.516329 42 H 3.388286 7.773732 4.646232 6.937075 6.028481 43 H 2.134549 7.863573 3.942382 6.556769 4.534117 44 H 2.799701 5.165079 2.694304 3.631149 2.580013 45 H 4.099135 4.604479 3.798623 2.526100 3.094588 46 H 4.288500 7.319825 6.177245 2.624046 3.062932 47 H 4.442077 8.545885 6.759356 3.893949 2.514804 48 H 3.111720 7.776598 5.647141 3.725485 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304682 0.000000 38 H 4.709129 2.464188 0.000000 39 H 6.294414 4.960135 4.302289 0.000000 40 H 4.753698 4.298188 4.959725 2.479196 0.000000 41 H 8.257293 8.866638 10.172142 7.449927 5.536335 42 H 11.070711 12.231009 13.937758 11.671642 9.565955 43 H 9.655841 11.097126 13.091951 11.581319 9.260914 44 H 5.955730 7.009161 8.973068 8.261362 6.070399 45 H 4.829083 5.474669 7.277626 6.600979 4.538274 46 H 5.804380 6.861015 8.438269 6.353423 4.009276 47 H 5.388502 6.968861 8.867517 7.527536 5.133057 48 H 6.710700 8.105455 9.918223 8.070872 5.680707 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484838 5.966562 4.506731 0.000000 45 H 4.552399 7.169209 6.066716 1.778070 0.000000 46 H 3.522711 6.479640 6.126797 4.755430 4.377639 47 H 4.895987 6.910682 6.020165 4.915371 4.848564 48 H 3.518280 5.183623 4.622047 4.442279 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358974 0.0722492 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8917658613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000040 -0.000007 0.000013 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2885 1495. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000002997 -0.000001213 2 9 -0.000001110 -0.000001237 -0.000000269 3 9 0.000000882 0.000002950 0.000001031 4 8 0.000000371 0.000001062 0.000000270 5 7 -0.000002347 0.000000521 0.000000960 6 7 -0.000002059 0.000001713 0.000001445 7 7 -0.000003083 0.000002158 0.000001843 8 7 0.000000785 -0.000000806 -0.000000678 9 7 0.000001358 0.000001208 0.000000178 10 6 -0.000002385 0.000002045 0.000001381 11 6 -0.000002421 0.000001235 0.000001032 12 6 -0.000000986 -0.000000054 0.000000181 13 6 -0.000000095 -0.000000281 0.000000247 14 6 0.000000621 -0.000000955 -0.000000561 15 6 0.000001632 -0.000001006 -0.000001000 16 6 0.000000191 -0.000001578 -0.000000699 17 6 0.000000093 -0.000002571 -0.000001034 18 6 0.000000362 -0.000001463 -0.000000881 19 6 0.000000768 0.000001004 -0.000000313 20 6 0.000000515 -0.000000876 -0.000000483 21 6 0.000000185 -0.000001491 -0.000000484 22 6 0.000000495 -0.000000912 -0.000000521 23 6 0.000001126 0.000000095 0.000000004 24 6 0.000001243 0.000000764 -0.000000075 25 6 0.000001563 0.000000021 -0.000000285 26 6 0.000000140 0.000000338 0.000000030 27 6 0.000000397 0.000001446 0.000000617 28 6 0.000000743 0.000001811 0.000000280 29 6 0.000000034 0.000001184 0.000000551 30 6 -0.000000477 0.000000086 0.000000233 31 6 -0.000000434 -0.000000302 -0.000000249 32 1 -0.000002807 0.000002911 0.000002047 33 1 -0.000002594 0.000000895 0.000001083 34 1 0.000000538 0.000000533 0.000000025 35 1 0.000000166 -0.000001794 -0.000000714 36 1 0.000000038 -0.000003336 -0.000001343 37 1 -0.000000281 -0.000002236 -0.000000850 38 1 0.000000030 -0.000001260 -0.000000558 39 1 0.000001833 0.000001562 0.000000126 40 1 0.000001511 0.000000555 -0.000000224 41 1 0.000000864 0.000002028 0.000000657 42 1 0.000000165 0.000001511 0.000000581 43 1 -0.000000833 -0.000000447 0.000000074 44 1 -0.000001867 -0.000000976 0.000000240 45 1 -0.000001556 -0.000000623 0.000000173 46 1 0.000002295 -0.000000185 -0.000000687 47 1 0.000002349 -0.000001609 -0.000001335 48 1 0.000001966 -0.000000640 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003336 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000458 RMS 0.000000079 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 171 263 DE= -2.27D-11 DEPred=-4.14D-11 R= 5.49D-01 Trust test= 5.49D-01 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00219 0.00367 0.00465 0.00565 0.00694 Eigenvalues --- 0.00813 0.00997 0.01141 0.01570 0.01670 Eigenvalues --- 0.01802 0.01882 0.01965 0.02044 0.02112 Eigenvalues --- 0.02147 0.02153 0.02166 0.02186 0.02204 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02268 0.02283 0.02309 0.02421 0.02474 Eigenvalues --- 0.02501 0.03145 0.03595 0.04521 0.04771 Eigenvalues --- 0.05084 0.05364 0.05525 0.05580 0.05630 Eigenvalues --- 0.05685 0.06067 0.06829 0.07174 0.08052 Eigenvalues --- 0.08428 0.08838 0.08963 0.09499 0.12878 Eigenvalues --- 0.14705 0.15506 0.15795 0.15894 0.15952 Eigenvalues --- 0.15978 0.15983 0.15995 0.16004 0.16012 Eigenvalues --- 0.16025 0.16077 0.16403 0.17748 0.18228 Eigenvalues --- 0.19294 0.20525 0.21630 0.21979 0.22236 Eigenvalues --- 0.22688 0.22886 0.23078 0.23639 0.23876 Eigenvalues --- 0.24378 0.24528 0.24723 0.24963 0.25025 Eigenvalues --- 0.25183 0.25321 0.25952 0.26524 0.28571 Eigenvalues --- 0.29345 0.30238 0.30731 0.30943 0.32608 Eigenvalues --- 0.33446 0.34156 0.34509 0.34561 0.34645 Eigenvalues --- 0.34726 0.34907 0.35138 0.35329 0.35460 Eigenvalues --- 0.35489 0.35512 0.35555 0.35598 0.35774 Eigenvalues --- 0.35969 0.36028 0.36173 0.37491 0.38431 Eigenvalues --- 0.38642 0.39587 0.41045 0.42527 0.42938 Eigenvalues --- 0.43541 0.43669 0.45657 0.45807 0.45904 Eigenvalues --- 0.46774 0.47200 0.47497 0.47637 0.48035 Eigenvalues --- 0.48156 0.49777 0.50734 0.52079 0.53485 Eigenvalues --- 0.54121 0.54873 0.56045 0.60151 0.60716 Eigenvalues --- 0.66418 0.69487 1.30214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-5.55481839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18739736D-03 Quartic linear search produced a step of -0.30488. Iteration 1 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 -0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 -0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 -0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 -0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 -0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 -0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 -0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 0.00000 2.45987 R14 2.61012 -0.00000 -0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 -0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 -0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 -0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 0.00000 -0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 -0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 -0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 -0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 -0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 -0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 -0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 -0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 0.00000 1.86863 A3 1.91399 -0.00000 -0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 -0.00000 0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 -0.00000 0.00000 -0.00000 1.95439 A9 2.00625 -0.00000 -0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 -0.00000 -0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 -0.00000 0.00000 2.14317 A14 2.21346 -0.00000 -0.00000 0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 -0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 -0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 -0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 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0.00000 0.00000 0.00000 0.00418 D101 -3.11093 0.00000 0.00000 0.00000 0.00000 -3.11093 D102 0.02603 -0.00000 0.00000 0.00000 0.00000 0.02603 D103 0.00052 0.00000 0.00000 -0.00000 0.00000 0.00052 D104 3.13748 -0.00000 -0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 -0.00000 -0.00000 0.00000 -0.00000 -0.01955 D106 3.10940 -0.00000 -0.00000 -0.00000 -0.00000 3.10940 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 -0.00000 -0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 -0.00000 -0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 -0.00000 -0.00000 0.00000 0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 0.00000 0.00336 D112 -3.13605 0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D117 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 -0.00000 -0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 3.13040 -0.00000 -0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 -0.00000 0.00000 0.00000 0.00130 D123 -0.01000 -0.00000 -0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.365456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963048 7.947537 6.664975 2 9 0 -2.011433 10.803165 2.889716 3 9 0 2.350519 9.529328 -0.057322 4 8 0 1.107024 8.410684 4.442313 5 7 0 1.134140 11.170774 5.057470 6 7 0 2.182766 10.901521 5.860784 7 7 0 2.701592 12.555790 4.412612 8 7 0 -0.483076 7.355951 6.490682 9 7 0 3.712698 4.224892 12.039299 10 6 0 3.095462 11.756197 5.439155 11 6 0 1.462062 12.153114 4.199051 12 6 0 -0.086753 10.392972 5.137944 13 6 0 -0.044985 9.172824 4.182739 14 6 0 -1.330250 8.307988 4.366148 15 6 0 -1.303602 7.079406 3.446993 16 6 0 -1.463264 7.860871 5.798779 17 6 0 -2.194697 7.255979 8.035858 18 6 0 -0.876004 7.013151 7.769686 19 6 0 2.938080 4.698199 11.320448 20 6 0 0.107469 6.424421 8.696818 21 6 0 -0.142999 6.371962 10.074298 22 6 0 0.779597 5.803746 10.938390 23 6 0 1.975762 5.285696 10.427639 24 6 0 2.242401 5.340196 9.055301 25 6 0 1.310170 5.907502 8.199264 26 6 0 0.061126 9.664452 2.744142 27 6 0 1.175341 9.353113 1.965870 28 6 0 1.265912 9.842401 0.671859 29 6 0 0.286738 10.640927 0.103434 30 6 0 -0.829755 10.957568 0.870872 31 6 0 -0.920159 10.467491 2.162851 32 1 0 4.075918 11.809001 5.890720 33 1 0 0.774326 12.537262 3.458022 34 1 0 0.973663 7.975165 5.303820 35 1 0 -2.195494 8.928291 4.118795 36 1 0 -2.751210 7.051490 8.938419 37 1 0 -1.057094 6.792504 10.479357 38 1 0 0.584386 5.766267 12.004022 39 1 0 3.171389 4.937442 8.667834 40 1 0 1.505810 5.947203 7.134001 41 1 0 1.965634 8.736287 2.373686 42 1 0 0.400114 11.002527 -0.911412 43 1 0 -1.629012 11.578385 0.483643 44 1 0 -0.935042 11.038173 4.903733 45 1 0 -0.171273 10.052959 6.171622 46 1 0 -0.415687 6.478949 3.655585 47 1 0 -2.191481 6.465245 3.611226 48 1 0 -1.283141 7.386040 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828329 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455298 3.837828 5.507724 2.827941 0.000000 6 N 5.987666 5.140839 6.077420 3.061626 1.348120 7 N 7.641811 5.253904 5.409532 4.441332 2.188839 8 N 2.555507 5.214031 7.458498 2.799410 4.384331 9 N 9.343823 12.639391 13.278584 9.056742 10.180381 10 C 7.260446 5.786906 5.977051 4.017466 2.082111 11 C 6.584015 3.949923 5.078417 3.767096 1.345142 12 C 4.072474 2.987839 5.803186 2.416293 1.449839 13 C 4.022178 2.863012 4.882996 1.405475 2.479374 14 C 2.842632 2.978216 5.882756 2.440625 3.840141 15 C 3.723281 3.831182 5.624495 2.928153 5.027475 16 C 1.734116 4.173755 7.184887 2.957816 4.272178 17 C 1.716956 6.252911 9.556499 5.014805 5.939492 18 C 2.539531 6.282318 8.831968 4.117877 5.355616 19 C 8.188708 11.525864 12.374922 8.027706 9.185495 20 C 3.984514 7.575328 9.555454 4.800538 6.068507 21 C 4.696658 8.645509 10.901207 6.118676 7.058912 22 C 6.071681 9.877509 11.715521 7.007307 7.969687 23 C 6.755360 10.156795 11.317388 6.807671 8.011316 24 C 6.293536 9.271115 10.029976 5.656557 7.155874 25 C 4.977568 7.949331 9.075857 4.519057 6.132202 26 C 5.240835 2.369252 3.620467 2.355764 2.961731 27 C 6.417437 3.621003 2.346359 2.650587 3.586583 28 C 7.575754 4.072216 1.343909 4.036259 4.584269 29 C 7.801876 3.615422 2.349614 4.946992 5.053840 30 C 6.868977 2.344341 3.607707 4.795093 4.629248 31 C 5.549115 1.353472 4.062838 3.679113 3.618504 32 H 8.065818 6.861019 6.599479 4.739280 3.123412 33 H 6.731871 3.330243 4.887709 4.255369 2.134242 34 H 4.165477 4.768258 5.749175 0.974504 3.209106 35 H 2.834440 2.249370 6.202212 3.358453 4.122657 36 H 2.452820 7.156056 10.634410 6.078515 6.864853 37 H 4.417723 8.637061 11.407175 6.614213 7.305314 38 H 6.771090 10.732157 12.757581 8.027798 8.818476 39 H 7.120635 9.729080 9.893817 5.846370 7.485956 40 H 4.918538 7.346109 8.078384 3.670552 5.633455 41 H 6.582491 4.511687 2.585894 2.263282 3.717634 42 H 8.834334 4.505982 2.589182 5.989971 6.016199 43 H 7.291884 2.556638 4.508652 5.761188 5.359202 44 H 4.094729 2.295672 6.138696 3.359560 2.079118 45 H 3.531318 3.836653 6.740428 2.705850 2.048157 46 H 4.207402 4.672451 5.544582 2.582478 5.136192 47 H 3.481075 4.401198 6.593680 3.918619 5.940823 48 H 4.619247 3.528191 4.881578 3.307362 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480464 6.441957 0.000000 9 N 9.224538 11.339865 7.628577 0.000000 10 C 1.319566 1.359512 5.768345 10.033116 0.000000 11 C 2.201648 1.320678 5.661087 11.375040 2.088874 12 C 2.435537 3.602604 3.348204 10.005485 3.474997 13 C 3.281327 4.363598 2.969773 10.016373 4.256149 14 C 4.615369 5.856768 2.477443 10.048892 5.712129 15 C 5.708740 6.853085 3.164456 10.350808 6.722562 16 C 4.747940 6.427266 1.301709 8.885663 6.007069 17 C 6.097795 8.074004 2.308075 7.753215 7.414891 18 C 5.302773 7.402025 1.381215 6.860041 6.610628 19 C 8.298171 10.464983 6.488034 1.157928 9.188564 20 C 5.691606 7.916918 2.466481 5.385886 6.925916 21 C 6.609068 8.853593 3.731780 4.830894 7.807827 22 C 7.330640 9.584881 4.877067 3.508256 8.428315 23 C 7.241306 9.463701 5.082467 2.596092 8.246580 24 C 6.413800 8.592451 4.250737 3.508549 7.414128 25 C 5.583023 7.776537 2.869318 4.832098 6.709151 26 C 3.968016 4.256253 4.434174 11.372015 4.565707 27 C 4.310781 4.309655 5.216602 11.584938 4.639546 28 C 5.374691 4.839101 6.565067 12.913630 5.453162 29 C 6.067118 5.297853 7.223616 13.977395 6.132102 30 C 5.829035 5.250585 6.683869 13.809292 6.075717 31 C 4.846776 4.747578 5.348163 12.568914 5.340425 32 H 2.099629 2.152039 6.401097 9.770141 1.080738 33 H 3.229956 2.150800 6.133847 12.303163 3.150019 34 H 3.214919 4.976155 1.978422 8.181291 4.337805 35 H 5.108554 6.101355 3.321217 10.943631 6.142851 36 H 6.974145 8.972920 3.350902 7.706310 8.280259 37 H 6.979394 9.173253 4.068967 5.637105 8.202781 38 H 8.164866 10.402388 5.836393 3.487609 9.234839 39 H 6.665369 8.738813 4.893290 3.488196 7.544902 40 H 5.159905 7.246328 2.520733 5.647889 6.256509 41 H 4.110382 4.391749 4.985095 10.808746 4.448985 42 H 7.003620 6.004553 8.298708 14.987677 6.939929 43 H 6.625817 5.928427 7.431463 14.701731 6.849042 44 H 3.264254 3.971079 4.035027 10.905896 4.128826 45 H 2.521543 4.196621 2.733656 9.136806 3.756206 46 H 5.583369 6.871573 2.968409 9.613063 6.584727 47 H 6.623828 7.853606 3.464574 10.531425 7.699822 48 H 6.029620 6.830796 4.169454 11.308849 6.893045 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754989 2.547373 1.559963 0.000000 15 C 5.827263 3.914045 2.551046 1.534591 0.000000 16 C 5.435073 2.956860 2.518793 1.506664 2.483359 17 C 7.216294 4.762568 4.810622 3.914174 4.677917 18 C 6.680959 4.355706 4.268603 3.669743 4.344296 19 C 10.414830 8.933276 8.936881 8.922528 9.254907 20 C 7.408290 5.334108 5.287143 4.936554 5.475472 21 C 8.397408 6.367046 6.524178 6.143349 6.765253 22 C 9.284337 7.446928 7.594040 7.342823 7.879597 23 C 9.285506 7.636695 7.628366 7.536952 7.918399 24 C 8.402853 6.804498 6.607801 6.599984 6.859454 25 C 7.418386 5.607363 5.350818 5.237073 5.548806 26 C 3.205124 2.506570 1.523981 2.531171 3.006483 27 C 3.592953 3.568787 2.536968 3.623756 3.675408 28 C 4.221251 4.698803 3.806976 4.768884 4.683792 29 C 4.521303 5.054431 4.348114 5.121327 5.137411 30 C 4.214087 4.367920 3.843128 4.414490 4.679857 31 C 3.558429 3.090517 2.553828 3.112257 3.643510 32 H 3.132475 4.460902 5.181552 6.618766 7.568362 33 H 1.081515 2.856847 3.537786 4.810477 5.840042 34 H 4.349059 2.645333 1.931024 2.509585 3.071827 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138786 5.719129 5.868577 4.950108 5.679094 37 H 8.632759 6.514263 6.807179 6.304176 7.042529 38 H 10.123226 8.306615 8.554134 8.274255 8.860676 39 H 8.657814 7.269004 6.956982 7.080243 7.202134 40 H 6.865070 5.126926 4.638917 4.612760 4.771657 41 H 3.906437 3.820735 2.739676 3.875074 3.819050 42 H 5.344943 6.099451 5.431050 6.173115 6.106490 43 H 4.867167 5.044431 4.688196 5.085135 5.397050 44 H 2.736016 1.091208 2.188963 2.810533 4.234354 45 H 3.312019 1.091441 2.178588 2.765482 4.189008 46 H 6.001454 4.198233 2.769887 2.164881 1.091995 47 H 6.785704 4.710391 3.502150 2.169638 1.092015 48 H 5.788089 4.239786 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737129 6.608795 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939366 3.765108 2.454999 2.421154 25 C 4.155710 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236324 5.758793 10.319572 6.777485 27 C 4.886739 7.252578 6.585417 10.596396 7.417767 28 C 6.136788 8.537791 7.935465 11.943677 8.799123 29 C 6.574813 8.974338 8.560616 12.967924 9.573783 30 C 5.854496 8.179355 7.946962 12.750291 9.092483 31 C 4.506595 6.813990 6.585667 11.490532 7.752107 32 H 6.802847 8.040662 7.145084 9.018876 7.253722 33 H 5.688109 7.593657 7.199294 11.311520 8.078150 34 H 2.489309 4.244969 3.229122 7.127219 3.829822 35 H 2.120823 4.259109 4.328721 9.803626 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818111 2.734893 2.724664 4.588568 2.160818 38 H 6.861872 5.068419 4.649415 2.673559 3.405615 39 H 6.185300 5.879616 4.636446 2.673580 3.405811 40 H 3.776288 4.027406 2.685774 4.597581 2.150696 41 H 4.924932 7.180519 6.337265 9.863892 6.984233 42 H 7.639951 10.041081 9.638728 13.993007 10.647197 43 H 6.488301 8.720043 8.631038 13.624670 9.850633 44 H 3.342959 5.069707 4.941455 9.816852 6.063088 45 H 2.571674 3.923355 3.505836 8.053070 4.429515 46 H 2.756884 4.791184 4.174098 8.553886 5.068600 47 H 2.695080 4.494734 4.395847 9.426927 5.581226 48 H 3.437677 5.711746 5.399167 10.229303 6.520988 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038242 9.086636 9.048506 7.955368 6.740412 27 C 8.739101 9.657160 9.422638 8.215970 7.123597 28 C 10.121009 11.043047 10.790862 9.565850 8.493952 29 C 10.854808 11.875921 11.752469 10.585759 9.433727 30 C 10.305458 11.423957 11.461800 10.391241 9.153566 31 C 8.942500 10.082151 10.175661 9.154059 7.887088 32 H 8.053755 8.509277 8.218747 7.431137 6.914220 33 H 9.089967 10.064600 10.129374 9.234854 8.168245 34 H 5.155060 6.041613 5.872901 4.756718 3.573802 35 H 6.798203 8.069747 8.394605 7.545756 6.169691 36 H 2.924850 4.245391 5.261186 5.279995 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326812 9.130205 8.762012 7.500268 6.509150 42 H 11.934108 12.945623 12.796051 11.609970 10.478164 43 H 11.013434 12.183989 12.307534 11.286105 10.016413 44 H 7.009679 8.170453 8.489836 7.732956 6.498099 45 H 5.364831 6.456163 6.741679 6.029226 4.846734 46 H 6.425393 7.411063 7.280357 6.125286 4.893890 47 H 6.780580 7.934243 8.075936 7.110766 5.798511 48 H 7.825677 8.926521 8.915931 7.805361 6.523533 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533408 5.463441 6.245012 7.015339 7.070321 33 H 3.044884 3.539228 3.907255 3.884211 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287377 8.326567 9.605335 10.008504 9.167047 37 H 8.326587 9.166240 10.530207 11.147916 10.474847 38 H 10.060568 10.676104 12.062225 12.863705 12.365130 39 H 8.191977 8.270350 9.572100 10.686436 10.632200 40 H 5.930929 6.198308 7.549133 8.540847 8.353766 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746505 3.990511 4.917604 4.969248 4.035040 45 H 3.457249 4.471187 5.688342 6.113787 5.417552 46 H 3.347463 3.694229 4.800334 5.516633 5.290000 47 H 4.007618 4.731012 5.656733 5.990200 5.435514 48 H 2.667857 3.178200 3.938753 4.281076 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376320 0.000000 33 H 2.971986 4.165201 0.000000 34 H 4.434404 4.966563 4.925387 0.000000 35 H 2.796664 7.125225 4.720289 3.515151 0.000000 36 H 7.805775 8.861832 8.518089 5.285656 5.201921 37 H 9.093324 8.518724 9.255025 5.684086 6.805461 38 H 11.009714 9.277817 10.904887 7.065654 8.938845 39 H 9.467682 7.466516 9.520783 5.037296 8.088515 40 H 7.143575 6.520114 7.581344 2.783051 5.628322 41 H 3.371842 5.124881 4.128245 3.185750 4.516332 42 H 3.388286 7.773734 4.646225 6.937074 6.028484 43 H 2.134549 7.863581 3.942387 6.556769 4.534118 44 H 2.799702 5.165080 2.694306 3.631149 2.580013 45 H 4.099135 4.604479 3.798624 2.526102 3.094584 46 H 4.288497 7.319823 6.177242 2.624049 3.062932 47 H 4.442074 8.545883 6.759355 3.893953 2.514804 48 H 3.111716 7.776597 5.647138 3.725487 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304690 0.000000 38 H 4.709132 2.464188 0.000000 39 H 6.294410 4.960135 4.302288 0.000000 40 H 4.753693 4.298188 4.959725 2.479196 0.000000 41 H 8.257292 8.866628 10.172131 7.449925 5.536338 42 H 11.070714 12.231001 13.937748 11.671640 9.565958 43 H 9.655845 11.097119 13.091944 11.581320 9.260917 44 H 5.955736 7.009150 8.973058 8.261365 6.070407 45 H 4.829084 5.474653 7.277612 6.600983 4.538284 46 H 5.804378 6.861019 8.438274 6.353425 4.009275 47 H 5.388503 6.968870 8.867527 7.527539 5.133057 48 H 6.710700 8.105458 9.918227 8.070874 5.680707 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966559 4.506730 0.000000 45 H 4.552397 7.169208 6.066716 1.778070 0.000000 46 H 3.522716 6.479641 6.126795 4.755431 4.377640 47 H 4.895993 6.910685 6.020162 4.915372 4.848563 48 H 3.518286 5.183625 4.622044 4.442278 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8921814629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000019 -0.000000 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3123 1666. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3305 1966. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000081 -0.000002922 -0.000001216 2 9 -0.000001084 -0.000001285 -0.000000265 3 9 0.000000942 0.000002884 0.000000947 4 8 0.000000443 0.000000893 0.000000249 5 7 -0.000002235 0.000000567 0.000001009 6 7 -0.000002084 0.000001476 0.000001143 7 7 -0.000002890 0.000002245 0.000001927 8 7 0.000000659 -0.000000951 -0.000000620 9 7 0.000001283 0.000001217 0.000000175 10 6 -0.000002521 0.000002251 0.000001451 11 6 -0.000002449 0.000001134 0.000001128 12 6 -0.000001225 -0.000000126 0.000000258 13 6 -0.000000096 -0.000000154 0.000000140 14 6 0.000000569 -0.000001038 -0.000000569 15 6 0.000001760 -0.000000923 -0.000000906 16 6 0.000000327 -0.000001513 -0.000000709 17 6 0.000000166 -0.000002614 -0.000001117 18 6 0.000000402 -0.000001480 -0.000000779 19 6 0.000001059 0.000000850 -0.000000114 20 6 0.000000556 -0.000000877 -0.000000593 21 6 0.000000193 -0.000001498 -0.000000491 22 6 0.000000371 -0.000000924 -0.000000496 23 6 0.000000992 0.000000172 -0.000000124 24 6 0.000001334 0.000000795 -0.000000099 25 6 0.000001424 0.000000122 -0.000000298 26 6 0.000000035 0.000000406 0.000000130 27 6 0.000000463 0.000001434 0.000000531 28 6 0.000000641 0.000001871 0.000000453 29 6 0.000000028 0.000001182 0.000000513 30 6 -0.000000439 0.000000101 0.000000187 31 6 -0.000000387 -0.000000227 -0.000000137 32 1 -0.000002825 0.000002923 0.000002016 33 1 -0.000002623 0.000000877 0.000001039 34 1 0.000000491 0.000000563 0.000000050 35 1 0.000000133 -0.000001781 -0.000000742 36 1 0.000000028 -0.000003307 -0.000001349 37 1 -0.000000313 -0.000002288 -0.000000853 38 1 0.000000002 -0.000001311 -0.000000560 39 1 0.000001865 0.000001596 0.000000115 40 1 0.000001547 0.000000599 -0.000000196 41 1 0.000000857 0.000002008 0.000000618 42 1 0.000000130 0.000001487 0.000000587 43 1 -0.000000819 -0.000000462 0.000000052 44 1 -0.000001854 -0.000000943 0.000000203 45 1 -0.000001510 -0.000000592 0.000000165 46 1 0.000002290 -0.000000195 -0.000000710 47 1 0.000002327 -0.000001613 -0.000001317 48 1 0.000001955 -0.000000631 -0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000059 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= -4.55D-11 DEPred=-6.37D-12 R= 7.14D+00 Trust test= 7.14D+00 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00219 0.00367 0.00465 0.00565 0.00694 Eigenvalues --- 0.00813 0.00997 0.01141 0.01570 0.01670 Eigenvalues --- 0.01802 0.01882 0.01965 0.02044 0.02112 Eigenvalues --- 0.02147 0.02153 0.02166 0.02186 0.02204 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02260 Eigenvalues --- 0.02268 0.02283 0.02309 0.02421 0.02474 Eigenvalues --- 0.02501 0.03145 0.03595 0.04521 0.04771 Eigenvalues --- 0.05084 0.05364 0.05525 0.05580 0.05630 Eigenvalues --- 0.05685 0.06067 0.06829 0.07174 0.08052 Eigenvalues --- 0.08428 0.08838 0.08963 0.09499 0.12878 Eigenvalues --- 0.14705 0.15506 0.15795 0.15894 0.15952 Eigenvalues --- 0.15978 0.15983 0.15995 0.16004 0.16012 Eigenvalues --- 0.16025 0.16077 0.16403 0.17748 0.18228 Eigenvalues --- 0.19294 0.20525 0.21630 0.21979 0.22236 Eigenvalues --- 0.22688 0.22886 0.23078 0.23639 0.23876 Eigenvalues --- 0.24378 0.24528 0.24723 0.24963 0.25025 Eigenvalues --- 0.25183 0.25321 0.25952 0.26524 0.28571 Eigenvalues --- 0.29345 0.30238 0.30731 0.30943 0.32608 Eigenvalues --- 0.33446 0.34156 0.34509 0.34561 0.34645 Eigenvalues --- 0.34726 0.34907 0.35138 0.35329 0.35460 Eigenvalues --- 0.35489 0.35512 0.35555 0.35598 0.35774 Eigenvalues --- 0.35969 0.36028 0.36173 0.37491 0.38431 Eigenvalues --- 0.38642 0.39587 0.41045 0.42527 0.42938 Eigenvalues --- 0.43541 0.43669 0.45657 0.45807 0.45904 Eigenvalues --- 0.46774 0.47200 0.47497 0.47637 0.48035 Eigenvalues --- 0.48156 0.49777 0.50734 0.52079 0.53485 Eigenvalues --- 0.54121 0.54873 0.56045 0.60151 0.60716 Eigenvalues --- 0.66418 0.69487 1.30214 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-6.79729081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18739736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 -0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 -0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 -0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56910 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 -0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 -0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 -0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 -0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 -0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 0.00000 0.00000 0.00000 0.00000 1.94484 A16 1.90235 -0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 -0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 -0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 -0.00000 -0.00000 1.91955 A25 1.90672 0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 -0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 -0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 -0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08175 A51 2.10522 -0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 0.00000 0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 -0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 0.00000 0.00000 0.00000 0.00000 2.09371 A62 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 -0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 -0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 -0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 -0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 -0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 -0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12094 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.23711 -0.00000 0.00000 -0.00000 -0.00000 1.23711 D6 -0.88269 -0.00000 0.00000 -0.00000 -0.00000 -0.88269 D7 -2.98088 0.00000 0.00000 -0.00000 -0.00000 -2.98088 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08473 -0.00000 0.00000 0.00001 0.00001 3.08474 D10 -0.00745 -0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.802335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947541 6.664977 2 9 0 -2.011424 10.803176 2.889722 3 9 0 2.350505 9.529304 -0.057334 4 8 0 1.107025 8.410681 4.442311 5 7 0 1.134149 11.170775 5.057464 6 7 0 2.182781 10.901520 5.860769 7 7 0 2.701593 12.555801 4.412606 8 7 0 -0.483074 7.355956 6.490687 9 7 0 3.712691 4.224886 12.039304 10 6 0 3.095472 11.756202 5.439141 11 6 0 1.462063 12.153123 4.199050 12 6 0 -0.086744 10.392973 5.137944 13 6 0 -0.044982 9.172825 4.182739 14 6 0 -1.330249 8.307994 4.366152 15 6 0 -1.303607 7.079412 3.446997 16 6 0 -1.463262 7.860877 5.798782 17 6 0 -2.194698 7.255980 8.035859 18 6 0 -0.876004 7.013153 7.769689 19 6 0 2.938075 4.698194 11.320453 20 6 0 0.107468 6.424421 8.696821 21 6 0 -0.143018 6.371926 10.074296 22 6 0 0.779576 5.803707 10.938388 23 6 0 1.975759 5.285693 10.427643 24 6 0 2.242417 5.340231 9.055310 25 6 0 1.310187 5.907538 8.199273 26 6 0 0.061127 9.664451 2.744142 27 6 0 1.175337 9.353103 1.965865 28 6 0 1.265904 9.842386 0.671852 29 6 0 0.286732 10.640916 0.103429 30 6 0 -0.829754 10.957567 0.870872 31 6 0 -0.920156 10.467494 2.162854 32 1 0 4.075931 11.809006 5.890700 33 1 0 0.774321 12.537274 3.458028 34 1 0 0.973665 7.975165 5.303820 35 1 0 -2.195491 8.928299 4.118799 36 1 0 -2.751213 7.051491 8.938419 37 1 0 -1.057128 6.792438 10.479352 38 1 0 0.584351 5.766200 12.004017 39 1 0 3.171418 4.937505 8.667847 40 1 0 1.505842 5.947267 7.134013 41 1 0 1.965627 8.736273 2.373678 42 1 0 0.400105 11.002512 -0.911419 43 1 0 -1.629010 11.578387 0.483645 44 1 0 -0.935033 11.038175 4.903736 45 1 0 -0.171259 10.052962 6.171623 46 1 0 -0.415694 6.478951 3.655587 47 1 0 -2.191488 6.465253 3.611233 48 1 0 -1.283147 7.386044 2.398824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713511 5.416116 0.000000 4 O 4.660497 4.226026 4.800455 0.000000 5 N 5.455306 3.837820 5.507731 2.827945 0.000000 6 N 5.987679 5.140831 6.077421 3.061626 1.348120 7 N 7.641818 5.253893 5.409558 4.441346 2.188839 8 N 2.555507 5.214031 7.458498 2.799411 4.384334 9 N 9.343823 12.639392 13.278594 9.056747 10.180390 10 C 7.260456 5.786897 5.977063 4.017474 2.082111 11 C 6.584020 3.949912 5.078441 3.767108 1.345142 12 C 4.072480 2.987835 5.803190 2.416293 1.449839 13 C 4.022180 2.863011 4.882997 1.405476 2.479374 14 C 2.842631 2.978217 5.882752 2.440625 3.840141 15 C 3.723276 3.831186 5.624486 2.928152 5.027476 16 C 1.734116 4.173756 7.184885 2.957816 4.272180 17 C 1.716956 6.252913 9.556498 5.014808 5.939502 18 C 2.539532 6.282319 8.831968 4.117879 5.355624 19 C 8.188709 11.525865 12.374930 8.027710 9.185504 20 C 3.984514 7.575328 9.555456 4.800541 6.068515 21 C 4.696657 8.645520 10.901221 6.118691 7.058946 22 C 6.071680 9.877520 11.715536 7.007321 7.969718 23 C 6.755361 10.156796 11.317394 6.807675 8.011325 24 C 6.293538 9.271106 10.029970 5.656548 7.155857 25 C 4.977571 7.949321 9.075848 4.519044 6.132179 26 C 5.240836 2.369252 3.620467 2.355764 2.961730 27 C 6.417436 3.621003 2.346359 2.650587 3.586588 28 C 7.575752 4.072216 1.343909 4.036259 4.584274 29 C 7.801874 3.615422 2.349614 4.946992 5.053842 30 C 6.868977 2.344341 3.607707 4.795093 4.629246 31 C 5.549116 1.353472 4.062838 3.679113 3.618499 32 H 8.065831 6.861009 6.599488 4.739287 3.123412 33 H 6.731871 3.330231 4.887741 4.255382 2.134242 34 H 4.165478 4.768257 5.749175 0.974504 3.209108 35 H 2.834440 2.249372 6.202208 3.358453 4.122656 36 H 2.452819 7.156058 10.634409 6.078518 6.864864 37 H 4.417721 8.637082 11.407198 6.614237 7.305369 38 H 6.771088 10.732173 12.757603 8.027818 8.818521 39 H 7.120638 9.729064 9.893801 5.846351 7.485920 40 H 4.918543 7.346089 8.078361 3.670521 5.633405 41 H 6.582490 4.511688 2.585894 2.263283 3.717642 42 H 8.834332 4.505982 2.589182 5.989971 6.016202 43 H 7.291884 2.556638 4.508652 5.761189 5.359199 44 H 4.094732 2.295668 6.138703 3.359560 2.079118 45 H 3.531328 3.836652 6.740431 2.705849 2.048158 46 H 4.207397 4.672454 5.544573 2.582477 5.136193 47 H 3.481068 4.401202 6.593670 3.918618 5.940823 48 H 4.619242 3.528195 4.881568 3.307362 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480469 6.441964 0.000000 9 N 9.224552 11.339884 7.628578 0.000000 10 C 1.319566 1.359512 5.768353 10.033137 0.000000 11 C 2.201648 1.320678 5.661092 11.375054 2.088874 12 C 2.435537 3.602604 3.348203 10.005488 3.474997 13 C 3.281325 4.363603 2.969774 10.016377 4.256151 14 C 4.615370 5.856771 2.477444 10.048895 5.712131 15 C 5.708739 6.853091 3.164458 10.350811 6.722566 16 C 4.747945 6.427271 1.301709 8.885665 6.007075 17 C 6.097811 8.074015 2.308075 7.753215 7.414906 18 C 5.302786 7.402037 1.381215 6.860041 6.610642 19 C 8.298184 10.465001 6.488035 1.157928 9.188584 20 C 5.691619 7.916931 2.466481 5.385887 6.925932 21 C 6.609113 8.853635 3.731784 4.830893 7.807875 22 C 7.330681 9.584922 4.877070 3.508255 8.428362 23 C 7.241319 9.463718 5.082468 2.596092 8.246598 24 C 6.413781 8.592438 4.250735 3.508549 7.414113 25 C 5.582999 7.776520 2.869315 4.832099 6.709131 26 C 3.968012 4.256258 4.434174 11.372020 4.565707 27 C 4.310779 4.309672 5.216602 11.584945 4.639552 28 C 5.374690 4.839118 6.565066 12.913638 5.453169 29 C 6.067115 5.297862 7.223616 13.977401 6.132104 30 C 5.829029 5.250585 6.683868 13.809296 6.075713 31 C 4.846769 4.747575 5.348163 12.568918 5.340420 32 H 2.099629 2.152038 6.401106 9.770166 1.080738 33 H 3.229956 2.150800 6.133850 12.303175 3.150019 34 H 3.214920 4.976166 1.978423 8.181295 4.337812 35 H 5.108554 6.101354 3.321217 10.943633 6.142851 36 H 6.974163 8.972931 3.350902 7.706311 8.280276 37 H 6.979461 9.173317 4.068973 5.637104 8.202851 38 H 8.164924 10.402447 5.836397 3.487608 9.234904 39 H 6.665326 8.738778 4.893287 3.488197 7.544862 40 H 5.159847 7.246282 2.520727 5.647889 6.256456 41 H 4.110384 4.391773 4.985095 10.808754 4.448997 42 H 7.003618 6.004565 8.298707 14.987684 6.939932 43 H 6.625811 5.928423 7.431463 14.701735 6.849035 44 H 3.264254 3.971076 4.035024 10.905897 4.128824 45 H 2.521545 4.196620 2.733655 9.136806 3.756207 46 H 5.583369 6.871583 2.968412 9.613068 6.584734 47 H 6.623829 7.853611 3.464575 10.531427 7.699826 48 H 6.029618 6.830802 4.169455 11.308853 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339704 1.550136 0.000000 14 C 4.754992 2.547373 1.559963 0.000000 15 C 5.827268 3.914045 2.551046 1.534591 0.000000 16 C 5.435075 2.956860 2.518794 1.506664 2.483359 17 C 7.216302 4.762574 4.810624 3.914174 4.677913 18 C 6.680966 4.355709 4.268605 3.669744 4.344295 19 C 10.414842 8.933278 8.936884 8.922530 9.254910 20 C 7.408299 5.334110 5.287145 4.936555 5.475472 21 C 8.397442 6.367069 6.524193 6.143353 6.765249 22 C 9.284370 7.446948 7.594053 7.342827 7.879594 23 C 9.285518 7.636697 7.628369 7.536954 7.918401 24 C 8.402839 6.804481 6.607792 6.599983 6.859461 25 C 7.418368 5.607342 5.350806 5.237071 5.548813 26 C 3.205131 2.506571 1.523981 2.531170 3.006482 27 C 3.592971 3.568790 2.536969 3.623754 3.675403 28 C 4.221269 4.698806 3.806976 4.768881 4.683785 29 C 4.521314 5.054433 4.348114 5.121324 5.137406 30 C 4.214089 4.367920 3.843128 4.414488 4.679855 31 C 3.558427 3.090516 2.553828 3.112257 3.643510 32 H 3.132475 4.460902 5.181554 6.618770 7.568366 33 H 1.081515 2.856847 3.537793 4.810479 5.840048 34 H 4.349067 2.645332 1.931024 2.509585 3.071828 35 H 4.876846 2.762380 2.165311 1.092980 2.159899 36 H 8.138793 5.719136 5.868580 4.950108 5.679089 37 H 8.632813 6.514303 6.807204 6.304183 7.042523 38 H 10.123274 8.306646 8.554153 8.274261 8.860671 39 H 8.657782 7.268974 6.956965 7.080240 7.202145 40 H 6.865025 5.126883 4.638890 4.612754 4.771671 41 H 3.906459 3.820739 2.739677 3.875071 3.819044 42 H 5.344956 6.099454 5.431050 6.173111 6.106484 43 H 4.867164 5.044431 4.688195 5.085134 5.397048 44 H 2.736012 1.091208 2.188963 2.810531 4.234353 45 H 3.312018 1.091441 2.178587 2.765483 4.189009 46 H 6.001462 4.198233 2.769887 2.164881 1.091995 47 H 6.785707 4.710391 3.502150 2.169638 1.092015 48 H 5.788094 4.239785 2.812115 2.173151 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737130 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474245 4.227959 0.000000 21 C 4.715935 3.024263 2.501930 3.721212 1.401048 22 C 5.973091 4.402281 3.774170 2.455046 2.421082 23 C 6.315441 5.195707 4.263964 1.438164 2.789795 24 C 5.539918 4.939369 3.765108 2.454999 2.421155 25 C 4.155708 3.758885 2.487239 3.722136 1.400448 26 C 3.861020 6.236325 5.758795 10.319576 6.777487 27 C 4.886737 7.252578 6.585419 10.596402 7.417769 28 C 6.136786 8.537791 7.935466 11.943683 8.799125 29 C 6.574811 8.974338 8.560617 12.967929 9.573785 30 C 5.854495 8.179355 7.946962 12.750295 9.092484 31 C 4.506595 6.813991 6.585668 11.490535 7.752108 32 H 6.802854 8.040680 7.145100 9.018900 7.253741 33 H 5.688110 7.593660 7.199299 11.311530 8.078156 34 H 2.489310 4.244971 3.229125 7.127223 3.829825 35 H 2.120823 4.259109 4.328721 9.803627 5.703623 36 H 3.488731 1.079879 2.209934 6.601521 2.936604 37 H 4.818116 2.734885 2.724664 4.588568 2.160819 38 H 6.861875 5.068415 4.649415 2.673558 3.405615 39 H 6.185298 5.879621 4.636446 2.673581 3.405811 40 H 3.776285 4.027412 2.685775 4.597581 2.150696 41 H 4.924931 7.180520 6.337266 9.863899 6.984236 42 H 7.639948 10.041080 9.638728 13.993012 10.647198 43 H 6.488300 8.720043 8.631038 13.624673 9.850634 44 H 3.342956 5.069709 4.941455 9.816852 6.063088 45 H 2.571676 3.923364 3.505840 8.053070 4.429517 46 H 2.756883 4.791181 4.174098 8.553889 5.068601 47 H 2.695079 4.494728 4.395845 9.426928 5.581225 48 H 3.437677 5.711743 5.399167 10.229306 6.520989 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791599 2.429135 1.399063 0.000000 25 C 2.417265 2.791967 2.407345 1.386972 0.000000 26 C 8.038256 9.086649 9.048510 7.955360 6.740401 27 C 8.739115 9.657174 9.422642 8.215963 7.123587 28 C 10.121023 11.043061 10.790867 9.565843 8.493943 29 C 10.854822 11.875934 11.752473 10.585752 9.433717 30 C 10.305470 11.423970 11.461803 10.391233 9.153557 31 C 8.942513 10.082162 10.175663 9.154051 7.887078 32 H 8.053809 8.509331 8.218769 7.431122 6.914201 33 H 9.089996 10.064627 10.129383 9.234842 8.168229 34 H 5.155074 6.041626 5.872904 4.756709 3.573790 35 H 6.798208 8.069752 8.394606 7.545754 6.169688 36 H 2.924843 4.245387 5.261187 5.280001 4.283682 37 H 1.084665 2.135833 3.386939 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409619 3.875937 39 H 3.875713 3.409776 2.155856 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326827 9.130220 8.762018 7.500262 6.509140 42 H 11.934121 12.945636 12.796055 11.609963 10.478154 43 H 11.013447 12.184001 12.307537 11.286097 10.016403 44 H 7.009698 8.170469 8.489836 7.732938 6.498078 45 H 5.364856 6.456183 6.741680 6.029206 4.846709 46 H 6.425390 7.411060 7.280361 6.125296 4.893900 47 H 6.780570 7.934234 8.075937 7.110778 5.798524 48 H 7.825675 8.926520 8.915933 7.805367 6.523539 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533407 5.463446 6.245016 7.015338 7.070316 33 H 3.044895 3.539252 3.907282 3.884231 3.429564 34 H 3.199745 3.616813 5.002705 5.884061 5.638978 35 H 2.742978 4.022197 4.969734 5.021722 4.065980 36 H 7.287379 8.326567 9.605335 10.008503 9.167046 37 H 8.326610 9.166263 10.530229 11.147938 10.474869 38 H 10.060587 10.676125 12.062246 12.863725 12.365148 39 H 8.191961 8.270334 9.572084 10.686420 10.632185 40 H 5.930905 6.198283 7.549110 8.540825 8.353745 41 H 2.150786 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380776 2.166445 1.083593 44 H 2.746507 3.990516 4.917609 4.969252 4.035043 45 H 3.457249 4.471188 5.688344 6.113789 5.417553 46 H 3.347462 3.694224 4.800327 5.516628 5.289998 47 H 4.007617 4.731006 5.656726 5.990194 5.435511 48 H 2.667856 3.178194 3.938745 4.281069 3.911007 31 32 33 34 35 31 C 0.000000 32 H 6.376313 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966570 4.925396 0.000000 35 H 2.796663 7.125225 4.720286 3.515151 0.000000 36 H 7.805776 8.861852 8.518091 5.285659 5.201920 37 H 9.093347 8.518801 9.255071 5.684109 6.805469 38 H 11.009732 9.277892 10.904928 7.065672 8.938851 39 H 9.467666 7.466473 9.520755 5.037279 8.088510 40 H 7.143553 6.520059 7.581305 2.783018 5.628316 41 H 3.371842 5.124892 4.128273 3.185751 4.516329 42 H 3.388286 7.773735 4.646246 6.937075 6.028480 43 H 2.134549 7.863573 3.942387 6.556769 4.534117 44 H 2.799702 5.165079 2.694301 3.631147 2.580011 45 H 4.099136 4.604480 3.798621 2.526098 3.094586 46 H 4.288498 7.319829 6.177252 2.624051 3.062932 47 H 4.442074 8.545888 6.759359 3.893954 2.514804 48 H 3.111717 7.776600 5.647146 3.725488 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304671 0.000000 38 H 4.709124 2.464187 0.000000 39 H 6.294419 4.960134 4.302288 0.000000 40 H 4.753704 4.298188 4.959724 2.479196 0.000000 41 H 8.257293 8.866651 10.172152 7.449909 5.536312 42 H 11.070713 12.231023 13.937769 11.671625 9.565936 43 H 9.655845 11.097141 13.091962 11.581304 9.260897 44 H 5.955739 7.009186 8.973084 8.261335 6.070367 45 H 4.829094 5.474697 7.277644 6.600949 4.538237 46 H 5.804375 6.861012 8.438269 6.353439 4.009294 47 H 5.388495 6.968851 8.867512 7.527558 5.133083 48 H 6.710696 8.105454 9.918224 8.070883 5.680718 41 42 43 44 45 41 H 0.000000 42 H 4.287022 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484839 5.966564 4.506732 0.000000 45 H 4.552399 7.169211 6.066717 1.778070 0.000000 46 H 3.522709 6.479635 6.126794 4.755430 4.377640 47 H 4.895986 6.910677 6.020161 4.915370 4.848564 48 H 3.518279 5.183617 4.622042 4.442277 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722492 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8915987481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= -0.000029 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3591 3346. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2597 2480. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 -0.000000064 -0.000002944 -0.000001175 2 9 -0.000001031 -0.000001296 -0.000000359 3 9 0.000000922 0.000002953 0.000001000 4 8 0.000000350 0.000001086 0.000000244 5 7 -0.000002135 0.000000945 0.000000796 6 7 -0.000002024 0.000001659 0.000001490 7 7 -0.000003367 0.000002316 0.000001541 8 7 0.000000800 -0.000000940 -0.000000485 9 7 0.000001402 0.000001196 0.000000203 10 6 -0.000002386 0.000001751 0.000001710 11 6 -0.000002541 0.000001083 0.000000939 12 6 -0.000001088 -0.000000097 0.000000223 13 6 -0.000000057 -0.000000294 0.000000201 14 6 0.000000646 -0.000000943 -0.000000658 15 6 0.000001698 -0.000001010 -0.000000998 16 6 0.000000256 -0.000001550 -0.000000646 17 6 0.000000185 -0.000002634 -0.000001094 18 6 0.000000496 -0.000001461 -0.000000916 19 6 0.000000943 0.000000882 -0.000000135 20 6 0.000000517 -0.000000925 -0.000000318 21 6 0.000000158 -0.000001357 -0.000000808 22 6 0.000000070 -0.000000668 -0.000000427 23 6 0.000001263 0.000000032 0.000000023 24 6 0.000001294 0.000000761 -0.000000504 25 6 0.000001315 0.000000058 -0.000000262 26 6 0.000000247 0.000000324 0.000000006 27 6 0.000000362 0.000001472 0.000000587 28 6 0.000000730 0.000001768 0.000000443 29 6 0.000000101 0.000001187 0.000000501 30 6 -0.000000542 0.000000114 0.000000206 31 6 -0.000000553 -0.000000270 -0.000000029 32 1 -0.000002737 0.000002937 0.000002053 33 1 -0.000002455 0.000000814 0.000001213 34 1 0.000000493 0.000000525 0.000000045 35 1 0.000000134 -0.000001784 -0.000000725 36 1 0.000000039 -0.000003316 -0.000001375 37 1 -0.000000183 -0.000002256 -0.000000844 38 1 0.000000054 -0.000001241 -0.000000462 39 1 0.000001856 0.000001510 0.000000132 40 1 0.000001522 0.000000507 -0.000000161 41 1 0.000000837 0.000002049 0.000000624 42 1 0.000000160 0.000001528 0.000000554 43 1 -0.000000847 -0.000000436 0.000000050 44 1 -0.000001855 -0.000000979 0.000000243 45 1 -0.000001557 -0.000000623 0.000000178 46 1 0.000002280 -0.000000178 -0.000000694 47 1 0.000002335 -0.000001616 -0.000001321 48 1 0.000001954 -0.000000637 -0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003367 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000104 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 171 265 DE= 2.32D-11 DEPred=-1.80D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00219 0.00369 0.00466 0.00601 0.00713 Eigenvalues --- 0.00817 0.01011 0.01139 0.01568 0.01670 Eigenvalues --- 0.01801 0.01882 0.01966 0.02044 0.02112 Eigenvalues --- 0.02147 0.02154 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02283 0.02309 0.02423 0.02472 Eigenvalues --- 0.02501 0.03159 0.03595 0.04522 0.04771 Eigenvalues --- 0.05104 0.05363 0.05525 0.05580 0.05630 Eigenvalues --- 0.05686 0.06073 0.06829 0.07175 0.08065 Eigenvalues --- 0.08428 0.08858 0.08961 0.09511 0.12880 Eigenvalues --- 0.14708 0.15507 0.15799 0.15894 0.15952 Eigenvalues --- 0.15978 0.15983 0.15995 0.16005 0.16012 Eigenvalues --- 0.16026 0.16078 0.16403 0.17748 0.18228 Eigenvalues --- 0.19297 0.20583 0.21639 0.21974 0.22236 Eigenvalues --- 0.22683 0.22888 0.23081 0.23645 0.23884 Eigenvalues --- 0.24386 0.24525 0.24725 0.24963 0.25024 Eigenvalues --- 0.25181 0.25320 0.25955 0.26526 0.28575 Eigenvalues --- 0.29349 0.30265 0.30764 0.30955 0.32608 Eigenvalues --- 0.33446 0.34161 0.34508 0.34561 0.34646 Eigenvalues --- 0.34726 0.34907 0.35139 0.35334 0.35460 Eigenvalues --- 0.35489 0.35512 0.35556 0.35597 0.35786 Eigenvalues --- 0.35975 0.36030 0.36173 0.37499 0.38432 Eigenvalues --- 0.38683 0.39595 0.41044 0.42531 0.42942 Eigenvalues --- 0.43592 0.43673 0.45662 0.45805 0.45905 Eigenvalues --- 0.46768 0.47200 0.47535 0.47639 0.48036 Eigenvalues --- 0.48154 0.49778 0.50733 0.52079 0.53487 Eigenvalues --- 0.54123 0.54868 0.56047 0.60348 0.61225 Eigenvalues --- 0.66536 0.69809 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.96688985D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18779161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 -0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 -0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56910 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 -0.00000 0.00000 -0.00000 -0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 0.00000 0.00000 0.00000 0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 -0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 0.00000 0.00000 0.00000 0.00000 1.86863 A3 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.605668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963045 7.947549 6.664979 2 9 0 -2.011436 10.803158 2.889710 3 9 0 2.350529 9.529336 -0.057314 4 8 0 1.107025 8.410689 4.442317 5 7 0 1.134131 11.170779 5.057473 6 7 0 2.182757 10.901530 5.860788 7 7 0 2.701581 12.555795 4.412611 8 7 0 -0.483076 7.355945 6.490680 9 7 0 3.712697 4.224881 12.039291 10 6 0 3.095453 11.756204 5.439155 11 6 0 1.462052 12.153117 4.199051 12 6 0 -0.086759 10.392973 5.137945 13 6 0 -0.044986 9.172824 4.182740 14 6 0 -1.330249 8.307985 4.366147 15 6 0 -1.303594 7.079402 3.446994 16 6 0 -1.463264 7.860870 5.798778 17 6 0 -2.194693 7.255991 8.035862 18 6 0 -0.876003 7.013153 7.769686 19 6 0 2.938079 4.698190 11.320443 20 6 0 0.107469 6.424419 8.696817 21 6 0 -0.142988 6.371980 10.074299 22 6 0 0.779607 5.803761 10.938390 23 6 0 1.975761 5.285690 10.427635 24 6 0 2.242390 5.340170 9.055294 25 6 0 1.310160 5.907479 8.199259 26 6 0 0.061127 9.664452 2.744143 27 6 0 1.175345 9.353117 1.965874 28 6 0 1.265919 9.842405 0.671863 29 6 0 0.286744 10.640928 0.103436 30 6 0 -0.829752 10.957565 0.870870 31 6 0 -0.920159 10.467487 2.162849 32 1 0 4.075909 11.809011 5.890721 33 1 0 0.774315 12.537264 3.458022 34 1 0 0.973662 7.975165 5.303822 35 1 0 -2.195494 8.928284 4.118790 36 1 0 -2.751205 7.051507 8.938425 37 1 0 -1.057074 6.792539 10.479361 38 1 0 0.584405 5.766298 12.004024 39 1 0 3.171369 4.937400 8.667824 40 1 0 1.505791 5.947165 7.133993 41 1 0 1.965639 8.736294 2.373693 42 1 0 0.400123 11.002529 -0.911410 43 1 0 -1.629011 11.578380 0.483639 44 1 0 -0.935051 11.038170 4.903734 45 1 0 -0.171279 10.052959 6.171623 46 1 0 -0.415677 6.478948 3.655588 47 1 0 -2.191471 6.465237 3.611227 48 1 0 -1.283132 7.386033 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828324 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660493 4.226026 4.800453 0.000000 5 N 5.455285 3.837829 5.507722 2.827941 0.000000 6 N 5.987654 5.140840 6.077416 3.061625 1.348120 7 N 7.641798 5.253903 5.409521 4.441328 2.188839 8 N 2.555507 5.214033 7.458497 2.799410 4.384336 9 N 9.343822 12.639393 13.278577 9.056739 10.180387 10 C 7.260433 5.786906 5.977041 4.017462 2.082112 11 C 6.584002 3.949922 5.078411 3.767093 1.345142 12 C 4.072462 2.987841 5.803185 2.416292 1.449838 13 C 4.022173 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978216 5.882757 2.440626 3.840142 15 C 3.723289 3.831183 5.624497 2.928153 5.027476 16 C 1.734116 4.173754 7.184888 2.957816 4.272177 17 C 1.716956 6.252908 9.556497 5.014802 5.939481 18 C 2.539531 6.282317 8.831966 4.117875 5.355613 19 C 8.188708 11.525866 12.374915 8.027703 9.185501 20 C 3.984514 7.575329 9.555451 4.800536 6.068508 21 C 4.696659 8.645505 10.901198 6.118667 7.058899 22 C 6.071681 9.877506 11.715511 7.007299 7.969677 23 C 6.755360 10.156796 11.317383 6.807669 8.011321 24 C 6.293535 9.271122 10.029977 5.656562 7.155894 25 C 4.977568 7.949338 9.075859 4.519063 6.132221 26 C 5.240832 2.369252 3.620467 2.355763 2.961731 27 C 6.417435 3.621003 2.346359 2.650586 3.586583 28 C 7.575754 4.072216 1.343909 4.036258 4.584268 29 C 7.801876 3.615422 2.349614 4.946991 5.053839 30 C 6.868975 2.344340 3.607707 4.795093 4.629248 31 C 5.549112 1.353472 4.062838 3.679113 3.618504 32 H 8.065806 6.861019 6.599468 4.739276 3.123412 33 H 6.731858 3.330242 4.887705 4.255367 2.134242 34 H 4.165474 4.768259 5.749173 0.974504 3.209110 35 H 2.834440 2.249370 6.202212 3.358453 4.122658 36 H 2.452820 7.156053 10.634409 6.078511 6.864840 37 H 4.417724 8.637052 11.407162 6.614199 7.305288 38 H 6.771090 10.732152 12.757568 8.027787 8.818458 39 H 7.120634 9.729090 9.893821 5.846380 7.485987 40 H 4.918537 7.346121 8.078393 3.670570 5.633490 41 H 6.582490 4.511687 2.585895 2.263281 3.717633 42 H 8.834334 4.505982 2.589182 5.989970 6.016198 43 H 7.291882 2.556638 4.508652 5.761188 5.359202 44 H 4.094713 2.295676 6.138698 3.359559 2.079119 45 H 3.531303 3.836656 6.740427 2.705848 2.048157 46 H 4.207410 4.672452 5.544584 2.582477 5.136192 47 H 3.481089 4.401200 6.593684 3.918619 5.940824 48 H 4.619255 3.528193 4.881582 3.307363 5.218802 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480469 6.441960 0.000000 9 N 9.224546 11.339873 7.628575 0.000000 10 C 1.319566 1.359512 5.768349 10.033125 0.000000 11 C 2.201648 1.320678 5.661090 11.375047 2.088874 12 C 2.435536 3.602603 3.348207 10.005488 3.474997 13 C 3.281327 4.363595 2.969774 10.016372 4.256147 14 C 4.615370 5.856765 2.477442 10.048889 5.712127 15 C 5.708740 6.853082 3.164451 10.350798 6.722559 16 C 4.747940 6.427263 1.301709 8.885662 6.007067 17 C 6.097785 8.073993 2.308075 7.753214 7.414880 18 C 5.302771 7.402022 1.381215 6.860040 6.610625 19 C 8.298178 10.464990 6.488033 1.157928 9.188573 20 C 5.691608 7.916919 2.466481 5.385886 6.925918 21 C 6.609054 8.853578 3.731779 4.830894 7.807812 22 C 7.330629 9.584870 4.877065 3.508256 8.428304 23 C 7.241312 9.463707 5.082466 2.596092 8.246587 24 C 6.413825 8.592473 4.250737 3.508548 7.414153 25 C 5.583047 7.776558 2.869319 4.832098 6.709175 26 C 3.968016 4.256248 4.434174 11.372012 4.565704 27 C 4.310779 4.309648 5.216601 11.584933 4.639539 28 C 5.374688 4.839092 6.565066 12.913625 5.453154 29 C 6.067115 5.297844 7.223616 13.977391 6.132095 30 C 5.829033 5.250579 6.683869 13.809290 6.075713 31 C 4.846776 4.747574 5.348163 12.568913 5.340423 32 H 2.099629 2.152039 6.401101 9.770151 1.080738 33 H 3.229956 2.150799 6.133849 12.303169 3.150019 34 H 3.214924 4.976156 1.978422 8.181289 4.337807 35 H 5.108555 6.101353 3.321217 10.943630 6.142850 36 H 6.974131 8.972906 3.350902 7.706309 8.280245 37 H 6.979365 9.173225 4.068965 5.637106 8.202751 38 H 8.164845 10.402368 5.836391 3.487609 9.234817 39 H 6.665407 8.738849 4.893291 3.488195 7.544943 40 H 5.159948 7.246366 2.520735 5.647888 6.256551 41 H 4.110379 4.391741 4.985093 10.808739 4.448977 42 H 7.003617 6.004544 8.298708 14.987672 6.939921 43 H 6.625815 5.928422 7.431464 14.701730 6.849038 44 H 3.264254 3.971081 4.035029 10.905899 4.128827 45 H 2.521543 4.196622 2.733660 9.136809 3.756207 46 H 5.583368 6.871569 2.968402 9.613051 6.584723 47 H 6.623828 7.853603 3.464567 10.531413 7.699820 48 H 6.029620 6.830793 4.169449 11.308839 6.893042 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339697 1.550136 0.000000 14 C 4.754987 2.547373 1.559963 0.000000 15 C 5.827262 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956858 2.518793 1.506664 2.483360 17 C 7.216284 4.762558 4.810617 3.914175 4.677922 18 C 6.680956 4.355703 4.268600 3.669742 4.344294 19 C 10.414836 8.933278 8.936880 8.922526 9.254899 20 C 7.408291 5.334108 5.287141 4.936553 5.475468 21 C 8.397395 6.367035 6.524170 6.143346 6.765251 22 C 9.284328 7.446920 7.594033 7.342820 7.879594 23 C 9.285511 7.636698 7.628365 7.536950 7.918392 24 C 8.402872 6.804511 6.607806 6.599983 6.859443 25 C 7.418405 5.607377 5.350824 5.237073 5.548796 26 C 3.205121 2.506571 1.523981 2.531171 3.006485 27 C 3.592949 3.568787 2.536968 3.623756 3.675410 28 C 4.221245 4.698803 3.806976 4.768885 4.683795 29 C 4.521298 5.054431 4.348115 5.121328 5.137414 30 C 4.214083 4.367921 3.843129 4.414491 4.679860 31 C 3.558426 3.090518 2.553829 3.112257 3.643511 32 H 3.132476 4.460901 5.181549 6.618765 7.568359 33 H 1.081515 2.856847 3.537785 4.810476 5.840042 34 H 4.349061 2.645336 1.931024 2.509583 3.071823 35 H 4.876846 2.762381 2.165311 1.092980 2.159899 36 H 8.138773 5.719118 5.868573 4.950109 5.679100 37 H 8.632734 6.514243 6.807166 6.304172 7.042531 38 H 10.123208 8.306601 8.554124 8.274252 8.860675 39 H 8.657845 7.269025 6.956992 7.080243 7.202120 40 H 6.865103 5.126951 4.638931 4.612761 4.771642 41 H 3.906432 3.820734 2.739676 3.875074 3.819051 42 H 5.344937 6.099451 5.431050 6.173116 6.106494 43 H 4.867163 5.044432 4.688196 5.085136 5.397052 44 H 2.736017 1.091208 2.188964 2.810532 4.234355 45 H 3.312020 1.091441 2.178587 2.765482 4.189008 46 H 6.001451 4.198233 2.769887 2.164881 1.091995 47 H 6.785702 4.710392 3.502151 2.169638 1.092015 48 H 5.788087 4.239787 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595723 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024268 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155710 3.758880 2.487238 3.722135 1.400448 26 C 3.861019 6.236321 5.758792 10.319570 6.777484 27 C 4.886738 7.252575 6.585415 10.596392 7.417764 28 C 6.136789 8.537789 7.935464 11.943672 8.799120 29 C 6.574814 8.974336 8.560615 12.967920 9.573781 30 C 5.854496 8.179353 7.946961 12.750289 9.092482 31 C 4.506595 6.813987 6.585666 11.490531 7.752107 32 H 6.802846 8.040651 7.145082 9.018886 7.253724 33 H 5.688107 7.593647 7.199291 11.311525 8.078151 34 H 2.489308 4.244965 3.229120 7.127217 3.829820 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734895 2.724664 4.588569 2.160818 38 H 6.861871 5.068420 4.649415 2.673559 3.405615 39 H 6.185300 5.879615 4.636445 2.673580 3.405811 40 H 3.776289 4.027403 2.685773 4.597580 2.150696 41 H 4.924932 7.180516 6.337262 9.863886 6.984229 42 H 7.639951 10.041080 9.638726 13.993003 10.647195 43 H 6.488301 8.720041 8.631037 13.624670 9.850633 44 H 3.342955 5.069694 4.941450 9.816854 6.063087 45 H 2.571671 3.923343 3.505832 8.053074 4.429515 46 H 2.756884 4.791189 4.174096 8.553874 5.068594 47 H 2.695081 4.494741 4.395845 9.426916 5.581221 48 H 3.437678 5.711750 5.399166 10.229294 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038235 9.086629 9.048505 7.955372 6.740417 27 C 8.739092 9.657151 9.422634 8.215972 7.123600 28 C 10.121001 11.043039 10.790858 9.565852 8.493956 29 C 10.854801 11.875914 11.752466 10.585762 9.433731 30 C 10.305451 11.423952 11.461799 10.391245 9.153571 31 C 8.942495 10.082146 10.175661 9.154064 7.887093 32 H 8.053740 8.509265 8.218755 7.431165 6.914246 33 H 9.089955 10.064591 10.129378 9.234871 8.168262 34 H 5.155052 6.041606 5.872899 4.756723 3.573809 35 H 6.798202 8.069746 8.394605 7.545757 6.169692 36 H 2.924852 4.245393 5.261185 5.279993 4.283672 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326801 9.130195 8.762007 7.500269 6.509152 42 H 11.934100 12.945615 12.796048 11.609972 10.478167 43 H 11.013429 12.183984 12.307534 11.286110 10.016418 44 H 7.009667 8.170444 8.489838 7.732967 6.498111 45 H 5.364819 6.456154 6.741682 6.029240 4.846749 46 H 6.425391 7.411058 7.280348 6.125272 4.893877 47 H 6.780581 7.934241 8.075926 7.110750 5.798496 48 H 7.825675 8.926517 8.915923 7.805350 6.523524 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533404 5.463434 6.245003 7.015331 7.070316 33 H 3.044882 3.539226 3.907252 3.884207 3.429553 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742979 4.022199 4.969738 5.021725 4.065982 36 H 7.287374 8.326564 9.605334 10.008502 9.167044 37 H 8.326575 9.166227 10.530194 11.147904 10.474837 38 H 10.060558 10.676092 12.062213 12.863695 12.365121 39 H 8.191986 8.270357 9.572106 10.686442 10.632208 40 H 5.930941 6.198319 7.549143 8.540856 8.353776 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746507 3.990513 4.917606 4.969250 4.035043 45 H 3.457249 4.471186 5.688342 6.113787 5.417553 46 H 3.347464 3.694230 4.800336 5.516635 5.290002 47 H 4.007619 4.731014 5.656737 5.990204 5.435517 48 H 2.667860 3.178203 3.938757 4.281080 3.911013 31 32 33 34 35 31 C 0.000000 32 H 6.376317 0.000000 33 H 2.971984 4.165201 0.000000 34 H 4.434404 4.966564 4.925389 0.000000 35 H 2.796664 7.125224 4.720287 3.515151 0.000000 36 H 7.805772 8.861818 8.518077 5.285652 5.201921 37 H 9.093314 8.518693 9.255001 5.684074 6.805458 38 H 11.009706 9.277794 10.904871 7.065644 8.938843 39 H 9.467691 7.466561 9.520811 5.037306 8.088516 40 H 7.143586 6.520158 7.581373 2.783069 5.628324 41 H 3.371842 5.124872 4.128243 3.185748 4.516331 42 H 3.388286 7.773725 4.646220 6.937073 6.028485 43 H 2.134549 7.863577 3.942384 6.556769 4.534119 44 H 2.799705 5.165081 2.694309 3.631151 2.580013 45 H 4.099137 4.604480 3.798625 2.526103 3.094586 46 H 4.288498 7.319818 6.177241 2.624043 3.062932 47 H 4.442076 8.545880 6.759355 3.893948 2.514805 48 H 3.111719 7.776594 5.647139 3.725483 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304696 0.000000 38 H 4.709135 2.464188 0.000000 39 H 6.294407 4.960135 4.302289 0.000000 40 H 4.753689 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866613 10.172117 7.449931 5.536349 42 H 11.070713 12.230989 13.937737 11.671647 9.565967 43 H 9.655843 11.097109 13.091936 11.581328 9.260927 44 H 5.955722 7.009129 8.973044 8.261384 6.070428 45 H 4.829070 5.474630 7.277598 6.601005 4.538310 46 H 5.804384 6.861020 8.438271 6.353407 4.009256 47 H 5.388512 6.968877 8.867528 7.527518 5.133033 48 H 6.710706 8.105459 9.918224 8.070861 5.680694 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528863 0.000000 44 H 4.484835 5.966561 4.506733 0.000000 45 H 4.552395 7.169208 6.066717 1.778070 0.000000 46 H 3.522717 6.479644 6.126797 4.755430 4.377638 47 H 4.895994 6.910689 6.020166 4.915372 4.848563 48 H 3.518287 5.183630 4.622048 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924868122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000033 0.000011 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2414 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2303. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2586 452. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000105 -0.000002963 -0.000001259 2 9 -0.000000957 -0.000001339 -0.000000250 3 9 0.000001099 0.000002865 0.000000849 4 8 0.000000484 0.000000708 0.000000256 5 7 -0.000001905 0.000000674 0.000000918 6 7 -0.000002147 0.000001340 0.000000971 7 7 -0.000002698 0.000002136 0.000001722 8 7 0.000000485 -0.000000837 -0.000000542 9 7 0.000001223 0.000001280 0.000000112 10 6 -0.000002709 0.000002403 0.000001701 11 6 -0.000002547 0.000001162 0.000001365 12 6 -0.000001548 -0.000000323 0.000000326 13 6 -0.000000147 0.000000104 -0.000000070 14 6 0.000000512 -0.000001147 -0.000000607 15 6 0.000001916 -0.000000788 -0.000000802 16 6 0.000000545 -0.000001571 -0.000000796 17 6 0.000000123 -0.000002654 -0.000001122 18 6 0.000000463 -0.000001513 -0.000000744 19 6 0.000001232 0.000000720 0.000000075 20 6 0.000000647 -0.000000923 -0.000000645 21 6 0.000000211 -0.000001454 -0.000000563 22 6 0.000000503 -0.000000968 -0.000000484 23 6 0.000000856 0.000000265 -0.000000267 24 6 0.000001414 0.000000709 0.000000103 25 6 0.000001156 0.000000201 -0.000000300 26 6 -0.000000153 0.000000424 0.000000228 27 6 0.000000568 0.000001471 0.000000419 28 6 0.000000426 0.000001887 0.000000702 29 6 0.000000057 0.000001195 0.000000438 30 6 -0.000000381 0.000000092 0.000000152 31 6 -0.000000462 -0.000000253 0.000000053 32 1 -0.000002830 0.000002947 0.000001966 33 1 -0.000002622 0.000000819 0.000000981 34 1 0.000000508 0.000000572 0.000000097 35 1 0.000000105 -0.000001730 -0.000000766 36 1 0.000000027 -0.000003290 -0.000001364 37 1 -0.000000313 -0.000002276 -0.000000858 38 1 0.000000045 -0.000001302 -0.000000575 39 1 0.000001828 0.000001592 0.000000129 40 1 0.000001534 0.000000590 -0.000000209 41 1 0.000000873 0.000002010 0.000000579 42 1 0.000000104 0.000001489 0.000000608 43 1 -0.000000791 -0.000000476 0.000000032 44 1 -0.000001865 -0.000000861 0.000000109 45 1 -0.000001444 -0.000000546 0.000000170 46 1 0.000002256 -0.000000207 -0.000000728 47 1 0.000002266 -0.000001629 -0.000001308 48 1 0.000001947 -0.000000605 -0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000044 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= 7.28D-12 DEPred=-4.61D-11 R=-1.58D-01 Trust test=-1.58D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00219 0.00369 0.00466 0.00601 0.00713 Eigenvalues --- 0.00817 0.01011 0.01139 0.01568 0.01670 Eigenvalues --- 0.01801 0.01882 0.01966 0.02044 0.02112 Eigenvalues --- 0.02147 0.02154 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02283 0.02309 0.02423 0.02472 Eigenvalues --- 0.02501 0.03159 0.03595 0.04522 0.04771 Eigenvalues --- 0.05104 0.05363 0.05525 0.05580 0.05630 Eigenvalues --- 0.05686 0.06073 0.06829 0.07175 0.08065 Eigenvalues --- 0.08428 0.08858 0.08961 0.09511 0.12880 Eigenvalues --- 0.14708 0.15507 0.15799 0.15894 0.15952 Eigenvalues --- 0.15978 0.15983 0.15995 0.16005 0.16012 Eigenvalues --- 0.16026 0.16078 0.16403 0.17748 0.18228 Eigenvalues --- 0.19297 0.20583 0.21639 0.21974 0.22236 Eigenvalues --- 0.22683 0.22888 0.23081 0.23645 0.23884 Eigenvalues --- 0.24386 0.24525 0.24725 0.24963 0.25024 Eigenvalues --- 0.25181 0.25320 0.25955 0.26526 0.28575 Eigenvalues --- 0.29349 0.30265 0.30764 0.30955 0.32608 Eigenvalues --- 0.33446 0.34161 0.34508 0.34561 0.34646 Eigenvalues --- 0.34726 0.34907 0.35139 0.35334 0.35460 Eigenvalues --- 0.35489 0.35512 0.35556 0.35597 0.35786 Eigenvalues --- 0.35975 0.36030 0.36173 0.37499 0.38432 Eigenvalues --- 0.38683 0.39595 0.41044 0.42531 0.42942 Eigenvalues --- 0.43592 0.43673 0.45662 0.45805 0.45905 Eigenvalues --- 0.46768 0.47200 0.47535 0.47639 0.48036 Eigenvalues --- 0.48154 0.49778 0.50733 0.52079 0.53487 Eigenvalues --- 0.54123 0.54868 0.56047 0.60348 0.61225 Eigenvalues --- 0.66536 0.69809 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-2.71920893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18779162D-03 Quartic linear search produced a step of -0.66547. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 -0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 0.00000 -0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 -0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 0.00000 2.49362 R11 2.56911 -0.00000 -0.00000 0.00000 -0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 -0.00000 0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 0.00000 -0.00000 2.18817 R16 2.04230 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1.86863 0.00000 -0.00000 0.00000 -0.00000 1.86863 A3 1.91399 -0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 -0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 -0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 -0.00000 -0.00000 0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 -0.00000 -0.00000 0.00000 -0.00000 2.15267 A12 1.92653 0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 -0.00000 -0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 0.00000 1.94484 A16 1.90235 0.00000 -0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 -0.00000 -0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93274 A19 1.91821 0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 -0.00000 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0.00000 -3.12765 D28 0.01258 0.00000 -0.00000 -0.00000 -0.00000 0.01258 D29 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D30 0.94811 0.00000 0.00000 -0.00000 0.00000 0.94811 D31 3.07512 -0.00000 0.00000 -0.00000 0.00000 3.07512 D32 -1.09245 -0.00000 0.00000 -0.00000 0.00000 -1.09245 D33 3.06873 0.00000 0.00000 -0.00000 -0.00000 3.06873 D34 -1.08746 -0.00000 0.00000 -0.00000 -0.00000 -1.08746 D35 1.02816 -0.00000 -0.00000 -0.00000 -0.00000 1.02816 D36 -1.10931 0.00000 0.00000 -0.00000 0.00000 -1.10931 D37 1.01769 0.00000 0.00000 -0.00000 0.00000 1.01769 D38 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D39 -1.00990 0.00000 -0.00000 -0.00000 -0.00000 -1.00990 D40 1.11317 -0.00000 -0.00000 -0.00000 -0.00000 1.11317 D41 -3.10525 0.00000 -0.00000 -0.00000 -0.00000 -3.10525 D42 -3.12554 -0.00000 -0.00000 -0.00000 -0.00000 -3.12554 D43 -1.00247 -0.00000 -0.00000 -0.00000 -0.00000 -1.00248 D44 1.06230 0.00000 -0.00000 -0.00000 -0.00000 1.06229 D45 1.05325 0.00000 -0.00000 -0.00000 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0.00000 0.00418 D101 -3.11093 -0.00000 -0.00000 0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 -0.00000 0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 -0.00000 0.00000 -0.00000 0.00052 D104 3.13748 0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 -0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 -0.00000 0.00000 3.10940 D107 -3.13057 0.00000 -0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 -0.00000 -0.00000 0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 -0.00000 0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 -0.00000 0.00000 0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D116 3.13974 0.00000 0.00000 -0.00000 0.00000 3.13974 D117 0.00016 -0.00000 -0.00000 0.00000 -0.00000 0.00016 D118 3.14052 0.00000 0.00000 -0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 -0.00000 0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 3.13039 0.00000 0.00000 -0.00000 0.00000 3.13039 D122 0.00130 0.00000 -0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 -0.00000 -0.00000 0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.253345D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963050 7.947541 6.664978 2 9 0 -2.011430 10.803165 2.889714 3 9 0 2.350522 9.529321 -0.057320 4 8 0 1.107021 8.410678 4.442313 5 7 0 1.134143 11.170771 5.057467 6 7 0 2.182772 10.901515 5.860777 7 7 0 2.701590 12.555793 4.412613 8 7 0 -0.483079 7.355952 6.490683 9 7 0 3.712702 4.224894 12.039294 10 6 0 3.095466 11.756194 5.439149 11 6 0 1.462061 12.153117 4.199054 12 6 0 -0.086750 10.392970 5.137944 13 6 0 -0.044986 9.172821 4.182740 14 6 0 -1.330254 8.307990 4.366150 15 6 0 -1.303612 7.079408 3.446994 16 6 0 -1.463267 7.860873 5.798780 17 6 0 -2.194697 7.255985 8.035862 18 6 0 -0.876005 7.013154 7.769688 19 6 0 2.938083 4.698201 11.320445 20 6 0 0.107469 6.424423 8.696819 21 6 0 -0.143007 6.371944 10.074296 22 6 0 0.779589 5.803728 10.938387 23 6 0 1.975764 5.285698 10.427637 24 6 0 2.242411 5.340218 9.055301 25 6 0 1.310179 5.907524 8.199266 26 6 0 0.061127 9.664449 2.744143 27 6 0 1.175342 9.353108 1.965871 28 6 0 1.265915 9.842395 0.671860 29 6 0 0.286742 10.640923 0.103434 30 6 0 -0.829750 10.957566 0.870872 31 6 0 -0.920156 10.467489 2.162851 32 1 0 4.075923 11.808998 5.890712 33 1 0 0.774321 12.537268 3.458029 34 1 0 0.973660 7.975161 5.303822 35 1 0 -2.195495 8.928296 4.118798 36 1 0 -2.751210 7.051499 8.938424 37 1 0 -1.057110 6.792469 10.479355 38 1 0 0.584373 5.766234 12.004018 39 1 0 3.171405 4.937479 8.667835 40 1 0 1.505825 5.947240 7.134004 41 1 0 1.965633 8.736281 2.373688 42 1 0 0.400121 11.002523 -0.911412 43 1 0 -1.629006 11.578385 0.483642 44 1 0 -0.935039 11.038172 4.903732 45 1 0 -0.171271 10.052959 6.171623 46 1 0 -0.415700 6.478947 3.655584 47 1 0 -2.191494 6.465250 3.611227 48 1 0 -1.283150 7.386042 2.398821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828332 0.000000 3 F 8.713516 5.416116 0.000000 4 O 4.660495 4.226026 4.800454 0.000000 5 N 5.455299 3.837827 5.507720 2.827943 0.000000 6 N 5.987670 5.140838 6.077411 3.061626 1.348120 7 N 7.641812 5.253901 5.409536 4.441342 2.188839 8 N 2.555507 5.214031 7.458496 2.799407 4.384331 9 N 9.343823 12.639388 13.278574 9.056736 10.180377 10 C 7.260448 5.786904 5.977046 4.017471 2.082111 11 C 6.584015 3.949920 5.078423 3.767105 1.345142 12 C 4.072475 2.987840 5.803184 2.416293 1.449838 13 C 4.022178 2.863012 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882758 2.440626 3.840141 15 C 3.723280 3.831179 5.624498 2.928154 5.027476 16 C 1.734116 4.173755 7.184888 2.957815 4.272179 17 C 1.716956 6.252912 9.556498 5.014803 5.939491 18 C 2.539532 6.282318 8.831966 4.117874 5.355615 19 C 8.188709 11.525861 12.374913 8.027700 9.185491 20 C 3.984514 7.575327 9.555450 4.800534 6.068505 21 C 4.696658 8.645515 10.901209 6.118679 7.058925 22 C 6.071681 9.877514 11.715521 7.007308 7.969697 23 C 6.755361 10.156793 11.317381 6.807666 8.011313 24 C 6.293537 9.271107 10.029962 5.656544 7.155856 25 C 4.977569 7.949322 9.075844 4.519042 6.132182 26 C 5.240837 2.369252 3.620467 2.355763 2.961729 27 C 6.417438 3.621003 2.346359 2.650587 3.586581 28 C 7.575756 4.072216 1.343909 4.036258 4.584266 29 C 7.801879 3.615422 2.349614 4.946991 5.053837 30 C 6.868980 2.344340 3.607707 4.795093 4.629245 31 C 5.549117 1.353472 4.062838 3.679113 3.618502 32 H 8.065822 6.861017 6.599471 4.739285 3.123412 33 H 6.731869 3.330240 4.887722 4.255379 2.134242 34 H 4.165476 4.768258 5.749175 0.974504 3.209106 35 H 2.834441 2.249369 6.202214 3.358453 4.122655 36 H 2.452819 7.156058 10.634410 6.078513 6.864852 37 H 4.417722 8.637074 11.407183 6.614222 7.305339 38 H 6.771089 10.732166 12.757585 8.027802 8.818493 39 H 7.120636 9.729067 9.893796 5.846352 7.485928 40 H 4.918540 7.346094 8.078364 3.670527 5.633421 41 H 6.582492 4.511687 2.585895 2.263282 3.717632 42 H 8.834337 4.505982 2.589182 5.989970 6.016196 43 H 7.291887 2.556638 4.508652 5.761188 5.359199 44 H 4.094730 2.295672 6.138695 3.359560 2.079118 45 H 3.531319 3.836654 6.740427 2.705851 2.048158 46 H 4.207400 4.672449 5.544585 2.582480 5.136195 47 H 3.481074 4.401194 6.593684 3.918621 5.940824 48 H 4.619247 3.528187 4.881582 3.307364 5.218800 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480465 6.441959 0.000000 9 N 9.224534 11.339863 7.628576 0.000000 10 C 1.319566 1.359512 5.768348 10.033114 0.000000 11 C 2.201648 1.320678 5.661089 11.375037 2.088874 12 C 2.435537 3.602604 3.348202 10.005480 3.474997 13 C 3.281326 4.363602 2.969772 10.016369 4.256150 14 C 4.615370 5.856770 2.477443 10.048891 5.712130 15 C 5.708741 6.853091 3.164458 10.350810 6.722566 16 C 4.747942 6.427268 1.301709 8.885663 6.007072 17 C 6.097797 8.074003 2.308075 7.753215 7.414892 18 C 5.302774 7.402026 1.381215 6.860041 6.610630 19 C 8.298167 10.464981 6.488034 1.157928 9.188562 20 C 5.691606 7.916918 2.466480 5.385886 6.925917 21 C 6.609085 8.853608 3.731782 4.830894 7.807845 22 C 7.330653 9.584894 4.877068 3.508256 8.428330 23 C 7.241303 9.463700 5.082466 2.596092 8.246579 24 C 6.413780 8.592434 4.250734 3.508549 7.414109 25 C 5.583001 7.776519 2.869315 4.832098 6.709131 26 C 3.968012 4.256255 4.434172 11.372009 4.565706 27 C 4.310774 4.309660 5.216600 11.584931 4.639543 28 C 5.374683 4.839103 6.565065 12.913622 5.453158 29 C 6.067111 5.297852 7.223615 13.977388 6.132097 30 C 5.829030 5.250583 6.683868 13.809286 6.075713 31 C 4.846772 4.747577 5.348162 12.568910 5.340422 32 H 2.099629 2.152039 6.401100 9.770139 1.080738 33 H 3.229956 2.150799 6.133847 12.303160 3.150020 34 H 3.214918 4.976161 1.978420 8.181285 4.337808 35 H 5.108553 6.101353 3.321216 10.943630 6.142850 36 H 6.974146 8.972917 3.350902 7.706312 8.280259 37 H 6.979424 9.173281 4.068971 5.637105 8.202812 38 H 8.164888 10.402410 5.836395 3.487609 9.234863 39 H 6.665336 8.738785 4.893287 3.488196 7.544870 40 H 5.159866 7.246296 2.520728 5.647889 6.256472 41 H 4.110375 4.391756 4.985093 10.808737 4.448983 42 H 7.003612 6.004552 8.298707 14.987669 6.939923 43 H 6.625812 5.928423 7.431462 14.701726 6.849036 44 H 3.264254 3.971076 4.035025 10.905892 4.128825 45 H 2.521545 4.196621 2.733655 9.136802 3.756208 46 H 5.583372 6.871582 2.968411 9.613066 6.584734 47 H 6.623830 7.853610 3.464577 10.531430 7.699826 48 H 6.029619 6.830801 4.169455 11.308851 6.893047 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339703 1.550136 0.000000 14 C 4.754991 2.547373 1.559963 0.000000 15 C 5.827268 3.914045 2.551046 1.534591 0.000000 16 C 5.435074 2.956860 2.518793 1.506664 2.483360 17 C 7.216292 4.762567 4.810621 3.914175 4.677918 18 C 6.680958 4.355704 4.268601 3.669743 4.344298 19 C 10.414827 8.933271 8.936877 8.922527 9.254910 20 C 7.408289 5.334105 5.287140 4.936554 5.475474 21 C 8.397420 6.367055 6.524182 6.143351 6.765252 22 C 9.284348 7.446934 7.594042 7.342824 7.879597 23 C 9.285504 7.636691 7.628362 7.536951 7.918402 24 C 8.402838 6.804483 6.607790 6.599981 6.859459 25 C 7.418369 5.607346 5.350806 5.237070 5.548811 26 C 3.205128 2.506570 1.523981 2.531171 3.006484 27 C 3.592960 3.568786 2.536968 3.623757 3.675411 28 C 4.221256 4.698802 3.806976 4.768885 4.683794 29 C 4.521305 5.054430 4.348114 5.121327 5.137412 30 C 4.214087 4.367919 3.843128 4.414490 4.679856 31 C 3.558429 3.090517 2.553828 3.112257 3.643508 32 H 3.132476 4.460902 5.181553 6.618769 7.568367 33 H 1.081515 2.856846 3.537792 4.810479 5.840048 34 H 4.349064 2.645332 1.931024 2.509586 3.071832 35 H 4.876846 2.762378 2.165311 1.092980 2.159899 36 H 8.138782 5.719127 5.868576 4.950109 5.679095 37 H 8.632783 6.514283 6.807190 6.304180 7.042528 38 H 10.123244 8.306627 8.554140 8.274258 8.860675 39 H 8.657788 7.268982 6.956966 7.080239 7.202140 40 H 6.865039 5.126897 4.638896 4.612754 4.771665 41 H 3.906445 3.820734 2.739676 3.875075 3.819054 42 H 5.344945 6.099451 5.431050 6.173116 6.106491 43 H 4.867165 5.044431 4.688196 5.085135 5.397048 44 H 2.736012 1.091208 2.188963 2.810531 4.234352 45 H 3.312018 1.091441 2.178588 2.765482 4.189009 46 H 6.001462 4.198234 2.769888 2.164881 1.091995 47 H 6.785707 4.710391 3.502151 2.169638 1.092015 48 H 5.788093 4.239785 2.812116 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608796 5.702118 0.000000 20 C 3.595724 2.535415 1.474244 4.227958 0.000000 21 C 4.715934 3.024264 2.501930 3.721212 1.401048 22 C 5.973090 4.402282 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263964 1.438164 2.789795 24 C 5.539917 4.939367 3.765108 2.454999 2.421154 25 C 4.155708 3.758883 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758792 10.319567 6.777483 27 C 4.886739 7.252577 6.585416 10.596389 7.417763 28 C 6.136789 8.537791 7.935464 11.943669 8.799119 29 C 6.574814 8.974339 8.560615 12.967917 9.573780 30 C 5.854497 8.179356 7.946961 12.750286 9.092481 31 C 4.506595 6.813990 6.585666 11.490527 7.752105 32 H 6.802851 8.040664 7.145087 9.018875 7.253724 33 H 5.688110 7.593653 7.199293 11.311517 8.078148 34 H 2.489309 4.244966 3.229119 7.127214 3.829817 35 H 2.120823 4.259109 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601521 2.936603 37 H 4.818115 2.734888 2.724664 4.588568 2.160818 38 H 6.861874 5.068417 4.649415 2.673559 3.405615 39 H 6.185297 5.879619 4.636445 2.673580 3.405811 40 H 3.776284 4.027409 2.685774 4.597580 2.150696 41 H 4.924932 7.180518 6.337262 9.863884 6.984228 42 H 7.639951 10.041082 9.638727 13.993000 10.647194 43 H 6.488302 8.720044 8.631037 13.624666 9.850631 44 H 3.342958 5.069705 4.941453 9.816848 6.063086 45 H 2.571674 3.923354 3.505835 8.053066 4.429513 46 H 2.756883 4.791184 4.174099 8.553888 5.068602 47 H 2.695081 4.494737 4.395850 9.426932 5.581231 48 H 3.437678 5.711747 5.399168 10.229304 6.520990 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038246 9.086638 9.048502 7.955357 6.740400 27 C 8.739104 9.657161 9.422631 8.215957 7.123583 28 C 10.121012 11.043048 10.790855 9.565837 8.493940 29 C 10.854812 11.875923 11.752463 10.585747 9.433715 30 C 10.305462 11.423960 11.461796 10.391230 9.153556 31 C 8.942506 10.082154 10.175657 9.154049 7.887077 32 H 8.053776 8.509295 8.218747 7.431118 6.914200 33 H 9.089978 10.064608 10.129371 9.234840 8.168229 34 H 5.155062 6.041614 5.872896 4.756706 3.573788 35 H 6.798206 8.069749 8.394604 7.545753 6.169687 36 H 2.924845 4.245389 5.261187 5.279999 4.283679 37 H 1.084665 2.135833 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875937 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145324 1.083807 41 H 8.326813 9.130204 8.762005 7.500254 6.509136 42 H 11.934112 12.945624 12.796045 11.609957 10.478152 43 H 11.013440 12.183993 12.307531 11.286095 10.016403 44 H 7.009688 8.170459 8.489832 7.732942 6.498084 45 H 5.364842 6.456170 6.741676 6.029211 4.846716 46 H 6.425392 7.411062 7.280360 6.125292 4.893896 47 H 6.780579 7.934243 8.075941 7.110777 5.798523 48 H 7.825678 8.926521 8.915932 7.805364 6.523536 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386387 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533406 5.463437 6.245005 7.015331 7.070316 33 H 3.044892 3.539241 3.907267 3.884220 3.429561 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742980 4.022201 4.969740 5.021727 4.065983 36 H 7.287377 8.326566 9.605335 10.008504 9.167048 37 H 8.326598 9.166249 10.530216 11.147927 10.474859 38 H 10.060574 10.676108 12.062229 12.863711 12.365137 39 H 8.191960 8.270331 9.572080 10.686417 10.632184 40 H 5.930909 6.198287 7.549113 8.540828 8.353748 41 H 2.150785 1.082289 2.146931 3.405934 3.873852 42 H 3.907485 3.405921 2.145285 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990511 4.917603 4.969247 4.035040 45 H 3.457249 4.471186 5.688341 6.113787 5.417552 46 H 3.347464 3.694231 4.800336 5.516633 5.289999 47 H 4.007618 4.731014 5.656736 5.990201 5.435512 48 H 2.667858 3.178203 3.938756 4.281076 3.911008 31 32 33 34 35 31 C 0.000000 32 H 6.376316 0.000000 33 H 2.971990 4.165201 0.000000 34 H 4.434404 4.966566 4.925394 0.000000 35 H 2.796665 7.125224 4.720286 3.515152 0.000000 36 H 7.805775 8.861833 8.518084 5.285653 5.201921 37 H 9.093336 8.518758 9.255046 5.684094 6.805466 38 H 11.009721 9.277846 10.904902 7.065658 8.938847 39 H 9.467667 7.466481 9.520761 5.037279 8.088510 40 H 7.143557 6.520076 7.581316 2.783026 5.628316 41 H 3.371842 5.124878 4.128259 3.185750 4.516334 42 H 3.388286 7.773726 4.646233 6.937074 6.028486 43 H 2.134549 7.863575 3.942387 6.556769 4.534119 44 H 2.799702 5.165079 2.694301 3.631148 2.580009 45 H 4.099136 4.604481 3.798622 2.526101 3.094583 46 H 4.288496 7.319830 6.177251 2.624055 3.062932 47 H 4.442072 8.545888 6.759358 3.893957 2.514804 48 H 3.111714 7.776600 5.647144 3.725491 2.483796 36 37 38 39 40 36 H 0.000000 37 H 2.304678 0.000000 38 H 4.709127 2.464188 0.000000 39 H 6.294416 4.960135 4.302288 0.000000 40 H 4.753700 4.298188 4.959724 2.479196 0.000000 41 H 8.257291 8.866635 10.172134 7.449904 5.536315 42 H 11.070715 12.231011 13.937754 11.671622 9.565939 43 H 9.655846 11.097132 13.091951 11.581304 9.260900 44 H 5.955734 7.009170 8.973070 8.261344 6.070380 45 H 4.829082 5.474675 7.277626 6.600962 4.538255 46 H 5.804379 6.861016 8.438272 6.353432 4.009286 47 H 5.388505 6.968865 8.867524 7.527553 5.133075 48 H 6.710702 8.105458 9.918226 8.070877 5.680712 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484833 5.966558 4.506730 0.000000 45 H 4.552396 7.169207 6.066716 1.778070 0.000000 46 H 3.522720 6.479642 6.126793 4.755430 4.377643 47 H 4.895997 6.910685 6.020160 4.915369 4.848564 48 H 3.518290 5.183626 4.622041 4.442276 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358970 0.0722494 0.0650741 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8923549819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000017 -0.000002 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000012 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1361 256. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1889. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2695 2629. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000112 -0.000002839 -0.000001187 2 9 -0.000001033 -0.000001308 -0.000000267 3 9 0.000000997 0.000002881 0.000000941 4 8 0.000000488 0.000000976 0.000000174 5 7 -0.000002359 0.000000848 0.000001111 6 7 -0.000002014 0.000001457 0.000001320 7 7 -0.000002916 0.000002124 0.000001791 8 7 0.000000601 -0.000000812 -0.000000551 9 7 0.000001313 0.000001234 0.000000178 10 6 -0.000002621 0.000002301 0.000001438 11 6 -0.000002150 0.000001081 0.000001008 12 6 -0.000001331 -0.000000241 0.000000212 13 6 -0.000000093 -0.000000223 0.000000112 14 6 0.000000553 -0.000001013 -0.000000547 15 6 0.000001867 -0.000000890 -0.000000877 16 6 0.000000401 -0.000001570 -0.000000754 17 6 0.000000103 -0.000002780 -0.000001220 18 6 0.000000422 -0.000001426 -0.000000759 19 6 0.000000960 0.000000877 -0.000000183 20 6 0.000000557 -0.000000932 -0.000000566 21 6 0.000000301 -0.000001309 -0.000000470 22 6 0.000000519 -0.000000947 -0.000000506 23 6 0.000000970 0.000000201 -0.000000105 24 6 0.000001358 0.000000720 0.000000024 25 6 0.000001322 -0.000000077 -0.000000310 26 6 -0.000000067 0.000000367 0.000000199 27 6 0.000000556 0.000001474 0.000000454 28 6 0.000000549 0.000001911 0.000000474 29 6 0.000000052 0.000001157 0.000000546 30 6 -0.000000407 0.000000102 0.000000143 31 6 -0.000000502 -0.000000199 -0.000000128 32 1 -0.000002857 0.000002917 0.000001999 33 1 -0.000002643 0.000000841 0.000001063 34 1 0.000000431 0.000000495 0.000000083 35 1 0.000000098 -0.000001801 -0.000000773 36 1 0.000000003 -0.000003318 -0.000001363 37 1 -0.000000285 -0.000002227 -0.000000842 38 1 0.000000041 -0.000001238 -0.000000581 39 1 0.000001800 0.000001554 0.000000117 40 1 0.000001524 0.000000548 -0.000000207 41 1 0.000000870 0.000002002 0.000000614 42 1 0.000000126 0.000001497 0.000000602 43 1 -0.000000800 -0.000000476 0.000000048 44 1 -0.000001869 -0.000000899 0.000000223 45 1 -0.000001475 -0.000000612 0.000000157 46 1 0.000002279 -0.000000195 -0.000000713 47 1 0.000002312 -0.000001621 -0.000001306 48 1 0.000001940 -0.000000610 -0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000065 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= 3.77D-11 DEPred=-3.25D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00219 0.00369 0.00466 0.00601 0.00713 Eigenvalues --- 0.00817 0.01011 0.01139 0.01568 0.01670 Eigenvalues --- 0.01801 0.01882 0.01966 0.02044 0.02112 Eigenvalues --- 0.02147 0.02154 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02283 0.02309 0.02423 0.02472 Eigenvalues --- 0.02501 0.03159 0.03595 0.04522 0.04771 Eigenvalues --- 0.05104 0.05363 0.05525 0.05580 0.05630 Eigenvalues --- 0.05686 0.06073 0.06829 0.07175 0.08065 Eigenvalues --- 0.08428 0.08858 0.08961 0.09511 0.12880 Eigenvalues --- 0.14708 0.15507 0.15799 0.15894 0.15952 Eigenvalues --- 0.15978 0.15983 0.15995 0.16005 0.16012 Eigenvalues --- 0.16026 0.16078 0.16403 0.17748 0.18228 Eigenvalues --- 0.19297 0.20583 0.21639 0.21974 0.22236 Eigenvalues --- 0.22683 0.22888 0.23081 0.23645 0.23884 Eigenvalues --- 0.24386 0.24525 0.24725 0.24963 0.25024 Eigenvalues --- 0.25181 0.25320 0.25955 0.26526 0.28575 Eigenvalues --- 0.29349 0.30265 0.30764 0.30955 0.32608 Eigenvalues --- 0.33446 0.34161 0.34508 0.34561 0.34646 Eigenvalues --- 0.34726 0.34907 0.35139 0.35334 0.35460 Eigenvalues --- 0.35489 0.35512 0.35556 0.35597 0.35786 Eigenvalues --- 0.35975 0.36030 0.36173 0.37499 0.38432 Eigenvalues --- 0.38683 0.39595 0.41044 0.42531 0.42942 Eigenvalues --- 0.43592 0.43673 0.45662 0.45805 0.45905 Eigenvalues --- 0.46768 0.47200 0.47535 0.47639 0.48036 Eigenvalues --- 0.48154 0.49778 0.50733 0.52079 0.53487 Eigenvalues --- 0.54123 0.54868 0.56047 0.60348 0.61225 Eigenvalues --- 0.66536 0.69809 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-1.24217704D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18779160D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003126 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 -0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 0.00000 0.00000 0.00000 0.00000 2.54758 R8 2.54195 0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 -0.00000 -0.00000 2.56911 R12 2.49572 -0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 0.00000 0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 -0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 -0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 0.00000 0.00000 0.00000 0.00000 2.06357 R27 2.06361 -0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 0.00000 0.00000 2.06414 R29 2.58331 0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 0.00000 0.00000 0.00000 0.00000 2.78592 R32 2.71774 -0.00000 0.00000 -0.00000 -0.00000 2.71774 R33 2.64760 0.00000 0.00000 0.00000 0.00000 2.64760 R34 2.64646 0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 -0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 -0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 -0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 -0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 -0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 -0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 -0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 -0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 -0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 -0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 -0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12424 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 -0.00000 0.00000 -0.00000 -0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91821 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 -0.00000 0.00000 -0.00000 -0.00000 1.86732 A24 1.91955 -0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A29 1.88703 -0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 0.00000 0.00000 0.00000 0.00000 1.91079 A31 1.90981 -0.00000 0.00000 0.00000 0.00000 1.90981 A32 1.88991 0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 -0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 0.00000 1.98792 A40 2.13706 0.00000 0.00000 0.00000 0.00000 2.13706 A41 2.15802 -0.00000 0.00000 -0.00000 -0.00000 2.15801 A42 1.92599 0.00000 0.00000 -0.00000 -0.00000 1.92599 A43 2.10945 -0.00000 0.00000 0.00000 0.00000 2.10945 A44 2.24750 0.00000 0.00000 -0.00000 -0.00000 2.24750 A45 1.99395 -0.00000 0.00000 0.00000 0.00000 1.99395 A46 2.08482 -0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 0.00000 0.00000 -0.00000 -0.00000 2.20434 A48 2.11064 0.00000 0.00000 0.00000 0.00000 2.11064 A49 2.09079 0.00000 0.00000 -0.00000 -0.00000 2.09079 A50 2.08176 -0.00000 0.00000 0.00000 0.00000 2.08176 A51 2.10522 -0.00000 0.00000 -0.00000 -0.00000 2.10522 A52 2.09821 0.00000 0.00000 -0.00000 -0.00000 2.09821 A53 2.07961 0.00000 0.00000 0.00000 0.00000 2.07961 A54 2.08636 0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 -0.00000 0.00000 -0.00000 -0.00000 2.10274 A56 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A57 2.09022 -0.00000 0.00000 0.00000 0.00000 2.09022 A58 2.09131 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12323 A78 2.07885 0.00000 0.00000 -0.00000 -0.00000 2.07885 A79 2.12372 -0.00000 0.00000 0.00000 0.00000 2.12372 A80 2.08062 -0.00000 0.00000 -0.00000 -0.00000 2.08062 A81 2.07852 0.00000 0.00000 0.00000 0.00000 2.07852 A82 2.05547 -0.00000 0.00000 -0.00000 -0.00000 2.05547 A83 2.14913 0.00000 0.00000 0.00000 0.00000 2.14913 A84 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14195 -0.00000 0.00000 -0.00000 -0.00000 3.14195 D1 -0.00028 0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 0.00000 0.00000 0.00000 0.00000 3.12095 D3 0.00717 -0.00000 0.00000 0.00000 0.00000 0.00718 D4 -3.11261 0.00000 0.00000 0.00000 0.00000 -3.11260 D5 1.23711 0.00000 0.00000 0.00001 0.00001 1.23712 D6 -0.88269 0.00000 0.00000 0.00001 0.00001 -0.88268 D7 -2.98088 -0.00000 0.00000 0.00001 0.00001 -2.98087 D8 0.00621 -0.00000 0.00000 0.00000 0.00000 0.00621 D9 3.08474 -0.00000 0.00000 -0.00001 -0.00001 3.08472 D10 -0.00745 -0.00000 0.00000 -0.00000 -0.00000 -0.00745 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.257310D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963044 7.947550 6.664979 2 9 0 -2.011439 10.803156 2.889706 3 9 0 2.350532 9.529339 -0.057311 4 8 0 1.107025 8.410692 4.442319 5 7 0 1.134126 11.170781 5.057476 6 7 0 2.182749 10.901534 5.860797 7 7 0 2.701582 12.555791 4.412615 8 7 0 -0.483077 7.355944 6.490679 9 7 0 3.712699 4.224882 12.039288 10 6 0 3.095447 11.756205 5.439165 11 6 0 1.462054 12.153113 4.199050 12 6 0 -0.086764 10.392974 5.137945 13 6 0 -0.044987 9.172825 4.182741 14 6 0 -1.330249 8.307984 4.366146 15 6 0 -1.303591 7.079401 3.446993 16 6 0 -1.463265 7.860869 5.798777 17 6 0 -2.194693 7.255991 8.035862 18 6 0 -0.876002 7.013152 7.769685 19 6 0 2.938081 4.698190 11.320440 20 6 0 0.107470 6.424418 8.696816 21 6 0 -0.142980 6.371992 10.074300 22 6 0 0.779615 5.803773 10.938390 23 6 0 1.975763 5.285689 10.427633 24 6 0 2.242385 5.340157 9.055290 25 6 0 1.310154 5.907465 8.199255 26 6 0 0.061126 9.664453 2.744143 27 6 0 1.175346 9.353119 1.965876 28 6 0 1.265921 9.842407 0.671865 29 6 0 0.286746 10.640929 0.103436 30 6 0 -0.829752 10.957565 0.870869 31 6 0 -0.920160 10.467487 2.162848 32 1 0 4.075901 11.809013 5.890736 33 1 0 0.774321 12.537257 3.458015 34 1 0 0.973661 7.975167 5.303823 35 1 0 -2.195495 8.928282 4.118789 36 1 0 -2.751204 7.051507 8.938425 37 1 0 -1.057061 6.792562 10.479363 38 1 0 0.584419 5.766320 12.004026 39 1 0 3.171359 4.937376 8.667819 40 1 0 1.505780 5.947142 7.133988 41 1 0 1.965639 8.736297 2.373695 42 1 0 0.400126 11.002531 -0.911410 43 1 0 -1.629010 11.578378 0.483636 44 1 0 -0.935056 11.038171 4.903731 45 1 0 -0.171287 10.052961 6.171623 46 1 0 -0.415673 6.478950 3.655587 47 1 0 -2.191466 6.465233 3.611226 48 1 0 -1.283131 7.386032 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828325 0.000000 3 F 8.713515 5.416116 0.000000 4 O 4.660492 4.226027 4.800453 0.000000 5 N 5.455281 3.837831 5.507723 2.827939 0.000000 6 N 5.987647 5.140843 6.077423 3.061626 1.348120 7 N 7.641795 5.253908 5.409518 4.441322 2.188839 8 N 2.555507 5.214035 7.458496 2.799410 4.384335 9 N 9.343822 12.639394 13.278572 9.056737 10.180386 10 C 7.260427 5.786910 5.977046 4.017460 2.082112 11 C 6.584001 3.949926 5.078405 3.767086 1.345143 12 C 4.072459 2.987842 5.803185 2.416292 1.449838 13 C 4.022172 2.863014 4.882996 1.405475 2.479374 14 C 2.842634 2.978217 5.882757 2.440626 3.840141 15 C 3.723292 3.831184 5.624497 2.928153 5.027476 16 C 1.734116 4.173756 7.184888 2.957816 4.272175 17 C 1.716956 6.252909 9.556497 5.014801 5.939478 18 C 2.539531 6.282319 8.831964 4.117874 5.355611 19 C 8.188707 11.525867 12.374911 8.027701 9.185500 20 C 3.984514 7.575331 9.555449 4.800535 6.068507 21 C 4.696659 8.645503 10.901192 6.118662 7.058888 22 C 6.071682 9.877506 11.715505 7.007294 7.969667 23 C 6.755360 10.156798 11.317379 6.807667 8.011320 24 C 6.293535 9.271127 10.029977 5.656566 7.155902 25 C 4.977567 7.949344 9.075861 4.519068 6.132231 26 C 5.240832 2.369253 3.620467 2.355763 2.961732 27 C 6.417435 3.621004 2.346359 2.650586 3.586584 28 C 7.575754 4.072216 1.343909 4.036258 4.584270 29 C 7.801877 3.615422 2.349614 4.946991 5.053841 30 C 6.868977 2.344340 3.607707 4.795093 4.629250 31 C 5.549112 1.353472 4.062838 3.679113 3.618506 32 H 8.065798 6.861023 6.599475 4.739274 3.123412 33 H 6.731859 3.330246 4.887692 4.255359 2.134242 34 H 4.165472 4.768260 5.749172 0.974504 3.209110 35 H 2.834440 2.249371 6.202213 3.358453 4.122658 36 H 2.452820 7.156055 10.634408 6.078510 6.864836 37 H 4.417725 8.637048 11.407153 6.614191 7.305270 38 H 6.771091 10.732148 12.757559 8.027779 8.818443 39 H 7.120633 9.729098 9.893825 5.846388 7.486002 40 H 4.918536 7.346130 8.078399 3.670582 5.633510 41 H 6.582489 4.511688 2.585895 2.263281 3.717634 42 H 8.834335 4.505982 2.589182 5.989970 6.016199 43 H 7.291883 2.556638 4.508652 5.761188 5.359204 44 H 4.094713 2.295676 6.138697 3.359559 2.079119 45 H 3.531298 3.836656 6.740428 2.705850 2.048157 46 H 4.207413 4.672451 5.544581 2.582476 5.136190 47 H 3.481092 4.401202 6.593684 3.918619 5.940823 48 H 4.619256 3.528192 4.881583 3.307365 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480467 6.441957 0.000000 9 N 9.224543 11.339866 7.628575 0.000000 10 C 1.319566 1.359512 5.768346 10.033118 0.000000 11 C 2.201648 1.320677 5.661089 11.375042 2.088874 12 C 2.435536 3.602604 3.348210 10.005490 3.474996 13 C 3.281328 4.363593 2.969774 10.016371 4.256146 14 C 4.615370 5.856764 2.477442 10.048888 5.712126 15 C 5.708741 6.853079 3.164450 10.350796 6.722558 16 C 4.747937 6.427261 1.301709 8.885662 6.007064 17 C 6.097777 8.073990 2.308075 7.753214 7.414873 18 C 5.302766 7.402019 1.381215 6.860040 6.610619 19 C 8.298175 10.464983 6.488032 1.157928 9.188565 20 C 5.691603 7.916914 2.466481 5.385885 6.925911 21 C 6.609037 8.853563 3.731778 4.830893 7.807793 22 C 7.330614 9.584855 4.877065 3.508256 8.428286 23 C 7.241309 9.463701 5.082466 2.596092 8.246580 24 C 6.413834 8.592478 4.250738 3.508547 7.414159 25 C 5.583058 7.776565 2.869321 4.832097 6.709183 26 C 3.968020 4.256247 4.434174 11.372011 4.565706 27 C 4.310785 4.309645 5.216600 11.584931 4.639542 28 C 5.374695 4.839089 6.565066 12.913622 5.453159 29 C 6.067121 5.297844 7.223616 13.977388 6.132100 30 C 5.829038 5.250582 6.683870 13.809289 6.075717 31 C 4.846780 4.747577 5.348165 12.568913 5.340426 32 H 2.099629 2.152039 6.401096 9.770141 1.080738 33 H 3.229956 2.150799 6.133849 12.303166 3.150019 34 H 3.214925 4.976151 1.978420 8.181287 4.337804 35 H 5.108555 6.101354 3.321217 10.943630 6.142850 36 H 6.974123 8.972902 3.350902 7.706309 8.280237 37 H 6.979339 9.173203 4.068963 5.637106 8.202724 38 H 8.164823 10.402347 5.836390 3.487609 9.234792 39 H 6.665426 8.738862 4.893292 3.488194 7.544959 40 H 5.159972 7.246383 2.520738 5.647888 6.256572 41 H 4.110386 4.391736 4.985091 10.808735 4.448979 42 H 7.003623 6.004544 8.298708 14.987669 6.939926 43 H 6.625820 5.928426 7.431465 14.701730 6.849043 44 H 3.264253 3.971083 4.035032 10.905903 4.128828 45 H 2.521542 4.196623 2.733663 9.136813 3.756207 46 H 5.583368 6.871562 2.968401 9.613049 6.584720 47 H 6.623828 7.853601 3.464564 10.531408 7.699818 48 H 6.029624 6.830792 4.169448 11.308838 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550137 0.000000 14 C 4.754986 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435069 2.956858 2.518792 1.506664 2.483360 17 C 7.216282 4.762557 4.810617 3.914175 4.677923 18 C 6.680954 4.355704 4.268600 3.669742 4.344294 19 C 10.414832 8.933280 8.936879 8.922525 9.254896 20 C 7.408289 5.334110 5.287141 4.936553 5.475467 21 C 8.397384 6.367029 6.524166 6.143345 6.765252 22 C 9.284317 7.446915 7.594029 7.342819 7.879594 23 C 9.285508 7.636700 7.628364 7.536949 7.918390 24 C 8.402878 6.804520 6.607811 6.599983 6.859440 25 C 7.418412 5.607388 5.350830 5.237074 5.548792 26 C 3.205118 2.506571 1.523982 2.531171 3.006484 27 C 3.592943 3.568787 2.536969 3.623757 3.675409 28 C 4.221240 4.698803 3.806976 4.768885 4.683795 29 C 4.521295 5.054431 4.348115 5.121328 5.137415 30 C 4.214084 4.367920 3.843129 4.414492 4.679861 31 C 3.558427 3.090518 2.553829 3.112258 3.643512 32 H 3.132475 4.460901 5.181549 6.618764 7.568358 33 H 1.081515 2.856847 3.537781 4.810474 5.840037 34 H 4.349056 2.645337 1.931024 2.509582 3.071822 35 H 4.876847 2.762381 2.165311 1.092980 2.159899 36 H 8.138771 5.719117 5.868572 4.950109 5.679101 37 H 8.632716 6.514230 6.807158 6.304170 7.042534 38 H 10.123192 8.306593 8.554118 8.274250 8.860676 39 H 8.657857 7.269039 6.956999 7.080244 7.202116 40 H 6.865119 5.126969 4.638941 4.612763 4.771636 41 H 3.906425 3.820735 2.739675 3.875073 3.819050 42 H 5.344935 6.099451 5.431051 6.173117 6.106494 43 H 4.867165 5.044432 4.688197 5.085137 5.397053 44 H 2.736020 1.091208 2.188964 2.810533 4.234355 45 H 3.312021 1.091441 2.178588 2.765481 4.189007 46 H 6.001445 4.198232 2.769885 2.164881 1.091995 47 H 6.785700 4.710392 3.502150 2.169638 1.092015 48 H 5.788085 4.239788 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224405 1.367028 0.000000 19 C 7.737127 6.608794 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227957 0.000000 21 C 4.715930 3.024269 2.501930 3.721212 1.401048 22 C 5.973087 4.402285 3.774170 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438163 2.789794 24 C 5.539919 4.939363 3.765107 2.454998 2.421154 25 C 4.155711 3.758879 2.487238 3.722134 1.400448 26 C 3.861020 6.236321 5.758792 10.319569 6.777484 27 C 4.886738 7.252575 6.585414 10.596389 7.417763 28 C 6.136789 8.537789 7.935463 11.943669 8.799119 29 C 6.574814 8.974337 8.560615 12.967918 9.573781 30 C 5.854498 8.179354 7.946961 12.750289 9.092483 31 C 4.506596 6.813988 6.585667 11.490531 7.752108 32 H 6.802842 8.040642 7.145074 9.018876 7.253716 33 H 5.688107 7.593648 7.199291 11.311522 8.078150 34 H 2.489307 4.244963 3.229118 7.127216 3.829818 35 H 2.120823 4.259110 4.328721 9.803624 5.703623 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818108 2.734899 2.724664 4.588568 2.160818 38 H 6.861870 5.068422 4.649415 2.673559 3.405615 39 H 6.185301 5.879613 4.636445 2.673579 3.405811 40 H 3.776290 4.027401 2.685773 4.597580 2.150696 41 H 4.924931 7.180515 6.337260 9.863883 6.984227 42 H 7.639952 10.041081 9.638726 13.993000 10.647195 43 H 6.488303 8.720043 8.631038 13.624670 9.850634 44 H 3.342957 5.069696 4.941453 9.816858 6.063091 45 H 2.571670 3.923341 3.505833 8.053078 4.429518 46 H 2.756885 4.791191 4.174096 8.553872 5.068594 47 H 2.695080 4.494742 4.395844 9.426911 5.581218 48 H 3.437678 5.711751 5.399165 10.229292 6.520984 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038231 9.086625 9.048504 7.955376 6.740421 27 C 8.739087 9.657146 9.422632 8.215975 7.123604 28 C 10.120996 11.043034 10.790856 9.565854 8.493959 29 C 10.854797 11.875909 11.752464 10.585764 9.433734 30 C 10.305448 11.423949 11.461798 10.391249 9.153576 31 C 8.942492 10.082143 10.175661 9.154069 7.887098 32 H 8.053717 8.509243 8.218745 7.431170 6.914253 33 H 9.089947 10.064583 10.129376 9.234877 8.168269 34 H 5.155047 6.041602 5.872898 4.756726 3.573814 35 H 6.798201 8.069745 8.394605 7.545758 6.169693 36 H 2.924855 4.245395 5.261185 5.279991 4.283670 37 H 1.084665 2.135834 3.386940 3.876056 3.403821 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409776 2.155857 1.084140 2.150513 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326795 9.130188 8.762004 7.500271 6.509155 42 H 11.934096 12.945611 12.796046 11.609974 10.478170 43 H 11.013427 12.183982 12.307534 11.286114 10.016423 44 H 7.009664 8.170442 8.489842 7.732978 6.498122 45 H 5.364813 6.456151 6.741686 6.029252 4.846762 46 H 6.425393 7.411059 7.280346 6.125268 4.893873 47 H 6.780583 7.934241 8.075922 7.110743 5.798488 48 H 7.825676 8.926518 8.915922 7.805348 6.523522 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403651 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444373 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533407 5.463439 6.245009 7.015337 7.070322 33 H 3.044874 3.539214 3.907239 3.884198 3.429549 34 H 3.199745 3.616811 5.002703 5.884060 5.638978 35 H 2.742980 4.022200 4.969739 5.021727 4.065984 36 H 7.287374 8.326563 9.605334 10.008503 9.167046 37 H 8.326568 9.166219 10.530186 11.147897 10.474831 38 H 10.060552 10.676085 12.062206 12.863688 12.365116 39 H 8.191992 8.270363 9.572111 10.686448 10.632215 40 H 5.930950 6.198327 7.549150 8.540864 8.353784 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746506 3.990512 4.917605 4.969249 4.035042 45 H 3.457249 4.471187 5.688342 6.113787 5.417553 46 H 3.347462 3.694227 4.800333 5.516633 5.290001 47 H 4.007620 4.731014 5.656738 5.990206 5.435519 48 H 2.667860 3.178204 3.938758 4.281081 3.911014 31 32 33 34 35 31 C 0.000000 32 H 6.376321 0.000000 33 H 2.971981 4.165201 0.000000 34 H 4.434404 4.966562 4.925384 0.000000 35 H 2.796665 7.125223 4.720289 3.515150 0.000000 36 H 7.805773 8.861807 8.518079 5.285650 5.201922 37 H 9.093308 8.518661 9.254988 5.684066 6.805456 38 H 11.009701 9.277764 10.904858 7.065638 8.938841 39 H 9.467698 7.466578 9.520821 5.037313 8.088518 40 H 7.143595 6.520179 7.581387 2.783082 5.628327 41 H 3.371842 5.124877 4.128230 3.185748 4.516331 42 H 3.388286 7.773732 4.646212 6.937073 6.028486 43 H 2.134549 7.863583 3.942383 6.556770 4.534121 44 H 2.799704 5.165081 2.694313 3.631152 2.580014 45 H 4.099137 4.604478 3.798627 2.526106 3.094583 46 H 4.288497 7.319815 6.177233 2.624041 3.062932 47 H 4.442078 8.545879 6.759352 3.893946 2.514806 48 H 3.111719 7.776597 5.647134 3.725484 2.483795 36 37 38 39 40 36 H 0.000000 37 H 2.304704 0.000000 38 H 4.709139 2.464188 0.000000 39 H 6.294404 4.960135 4.302288 0.000000 40 H 4.753686 4.298188 4.959725 2.479197 0.000000 41 H 8.257288 8.866604 10.172109 7.449936 5.536357 42 H 11.070714 12.230982 13.937731 11.671651 9.565974 43 H 9.655845 11.097104 13.091931 11.581334 9.260935 44 H 5.955723 7.009120 8.973038 8.261398 6.070445 45 H 4.829067 5.474617 7.277589 6.601022 4.538332 46 H 5.804387 6.861024 8.438273 6.353402 4.009249 47 H 5.388513 6.968882 8.867531 7.527507 5.133020 48 H 6.710707 8.105461 9.918225 8.070858 5.680691 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966560 4.506732 0.000000 45 H 4.552396 7.169208 6.066716 1.778069 0.000000 46 H 3.522713 6.479642 6.126796 4.755431 4.377638 47 H 4.895993 6.910691 6.020169 4.915374 4.848561 48 H 3.518289 5.183631 4.622048 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358973 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8925372219 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000019 0.000011 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2266 264. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 3177 2687. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 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 0.000000086 -0.000002980 -0.000001280 2 9 -0.000000868 -0.000001365 -0.000000269 3 9 0.000001158 0.000002875 0.000000796 4 8 0.000000492 0.000000687 0.000000314 5 7 -0.000001584 0.000000903 0.000000726 6 7 -0.000002118 0.000001270 0.000001006 7 7 -0.000002858 0.000002088 0.000001625 8 7 0.000000516 -0.000000836 -0.000000534 9 7 0.000001221 0.000001272 0.000000101 10 6 -0.000002656 0.000002283 0.000001925 11 6 -0.000002907 0.000001195 0.000001304 12 6 -0.000001591 -0.000000449 0.000000298 13 6 -0.000000240 0.000000381 -0.000000172 14 6 0.000000522 -0.000001140 -0.000000602 15 6 0.000001904 -0.000000768 -0.000000794 16 6 0.000000526 -0.000001617 -0.000000795 17 6 0.000000140 -0.000002607 -0.000001094 18 6 0.000000516 -0.000001580 -0.000000656 19 6 0.000001421 0.000000622 0.000000280 20 6 0.000000721 -0.000000948 -0.000000594 21 6 0.000000134 -0.000001421 -0.000000786 22 6 0.000000258 -0.000000843 -0.000000434 23 6 0.000000908 0.000000236 -0.000000323 24 6 0.000001419 0.000000712 -0.000000117 25 6 0.000000968 0.000000320 -0.000000277 26 6 -0.000000111 0.000000394 0.000000139 27 6 0.000000515 0.000001493 0.000000447 28 6 0.000000386 0.000001794 0.000000890 29 6 0.000000129 0.000001206 0.000000306 30 6 -0.000000427 0.000000099 0.000000200 31 6 -0.000000507 -0.000000344 0.000000259 32 1 -0.000002758 0.000002959 0.000001990 33 1 -0.000002532 0.000000797 0.000001038 34 1 0.000000547 0.000000565 0.000000096 35 1 0.000000106 -0.000001727 -0.000000778 36 1 0.000000055 -0.000003287 -0.000001388 37 1 -0.000000258 -0.000002302 -0.000000881 38 1 0.000000052 -0.000001326 -0.000000502 39 1 0.000001864 0.000001583 0.000000134 40 1 0.000001531 0.000000588 -0.000000183 41 1 0.000000851 0.000002047 0.000000558 42 1 0.000000102 0.000001506 0.000000586 43 1 -0.000000820 -0.000000451 0.000000021 44 1 -0.000001840 -0.000000870 0.000000086 45 1 -0.000001422 -0.000000536 0.000000176 46 1 0.000002248 -0.000000214 -0.000000732 47 1 0.000002253 -0.000001639 -0.000001319 48 1 0.000001953 -0.000000621 -0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003287 RMS 0.000001253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000065 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= 4.55D-13 DEPred=-4.26D-11 R=-1.07D-02 Trust test=-1.07D-02 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00219 0.00369 0.00466 0.00601 0.00713 Eigenvalues --- 0.00817 0.01011 0.01139 0.01568 0.01670 Eigenvalues --- 0.01801 0.01882 0.01966 0.02044 0.02112 Eigenvalues --- 0.02147 0.02154 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02283 0.02309 0.02423 0.02472 Eigenvalues --- 0.02501 0.03159 0.03595 0.04522 0.04771 Eigenvalues --- 0.05104 0.05363 0.05525 0.05580 0.05630 Eigenvalues --- 0.05686 0.06073 0.06829 0.07175 0.08065 Eigenvalues --- 0.08428 0.08858 0.08961 0.09511 0.12880 Eigenvalues --- 0.14708 0.15507 0.15799 0.15894 0.15952 Eigenvalues --- 0.15978 0.15983 0.15995 0.16005 0.16012 Eigenvalues --- 0.16026 0.16078 0.16403 0.17748 0.18228 Eigenvalues --- 0.19297 0.20583 0.21639 0.21974 0.22236 Eigenvalues --- 0.22683 0.22888 0.23081 0.23645 0.23884 Eigenvalues --- 0.24386 0.24525 0.24725 0.24963 0.25024 Eigenvalues --- 0.25181 0.25320 0.25955 0.26526 0.28575 Eigenvalues --- 0.29349 0.30265 0.30764 0.30955 0.32608 Eigenvalues --- 0.33446 0.34161 0.34508 0.34561 0.34646 Eigenvalues --- 0.34726 0.34907 0.35139 0.35334 0.35460 Eigenvalues --- 0.35489 0.35512 0.35556 0.35597 0.35786 Eigenvalues --- 0.35975 0.36030 0.36173 0.37499 0.38432 Eigenvalues --- 0.38683 0.39595 0.41044 0.42531 0.42942 Eigenvalues --- 0.43592 0.43673 0.45662 0.45805 0.45905 Eigenvalues --- 0.46768 0.47200 0.47535 0.47639 0.48036 Eigenvalues --- 0.48154 0.49778 0.50733 0.52079 0.53487 Eigenvalues --- 0.54123 0.54868 0.56047 0.60348 0.61225 Eigenvalues --- 0.66536 0.69809 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-4.95409699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18779162D-03 Quartic linear search produced a step of -0.58895. Iteration 1 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 0.00000 3.27700 R2 3.24458 -0.00000 -0.00000 0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 -0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 -0.00000 0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 -0.00000 0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 -0.00000 0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 -0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 -0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 0.00000 2.49572 R13 2.45987 -0.00000 -0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 -0.00000 0.00000 -0.00000 2.61012 R15 2.18817 -0.00000 -0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 -0.00000 0.00000 2.04230 R17 2.04377 -0.00000 -0.00000 0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 -0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 -0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 -0.00000 0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 -0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 -0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 0.00000 2.06543 R26 2.06357 -0.00000 -0.00000 0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 0.00000 2.06361 R28 2.06414 -0.00000 -0.00000 0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 -0.00000 0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 -0.00000 0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 -0.00000 0.00000 2.71774 R33 2.64760 -0.00000 -0.00000 0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 -0.00000 0.00000 -0.00000 2.64646 R35 2.61896 0.00000 -0.00000 0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 -0.00000 0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 0.00000 2.04849 R39 2.64385 0.00000 -0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 0.00000 2.04873 R42 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R43 2.63487 -0.00000 -0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 -0.00000 0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 -0.00000 0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 -0.00000 0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 0.00000 2.62922 R49 2.04713 -0.00000 -0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 0.00000 2.04769 A1 1.56245 0.00000 -0.00000 0.00000 0.00000 1.56245 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.805518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963049 7.947542 6.664978 2 9 0 -2.011435 10.803159 2.889710 3 9 0 2.350529 9.529333 -0.057314 4 8 0 1.107021 8.410682 4.442315 5 7 0 1.134136 11.170773 5.057470 6 7 0 2.182762 10.901521 5.860787 7 7 0 2.701589 12.555789 4.412615 8 7 0 -0.483078 7.355949 6.490681 9 7 0 3.712703 4.224892 12.039291 10 6 0 3.095458 11.756196 5.439158 11 6 0 1.462060 12.153113 4.199052 12 6 0 -0.086757 10.392971 5.137943 13 6 0 -0.044988 9.172822 4.182740 14 6 0 -1.330253 8.307987 4.366148 15 6 0 -1.303606 7.079405 3.446993 16 6 0 -1.463267 7.860871 5.798779 17 6 0 -2.194696 7.255986 8.035861 18 6 0 -0.876004 7.013153 7.769687 19 6 0 2.938084 4.698199 11.320442 20 6 0 0.107470 6.424422 8.696817 21 6 0 -0.142995 6.371965 10.074297 22 6 0 0.779602 5.803749 10.938388 23 6 0 1.975765 5.285696 10.427635 24 6 0 2.242401 5.340194 9.055296 25 6 0 1.310169 5.907501 8.199261 26 6 0 0.061126 9.664450 2.744142 27 6 0 1.175344 9.353114 1.965873 28 6 0 1.265919 9.842402 0.671863 29 6 0 0.286745 10.640927 0.103435 30 6 0 -0.829751 10.957565 0.870870 31 6 0 -0.920159 10.467487 2.162849 32 1 0 4.075914 11.809000 5.890725 33 1 0 0.774325 12.537261 3.458022 34 1 0 0.973659 7.975163 5.303823 35 1 0 -2.195496 8.928291 4.118795 36 1 0 -2.751208 7.051500 8.938424 37 1 0 -1.057089 6.792508 10.479358 38 1 0 0.584394 5.766272 12.004021 39 1 0 3.171387 4.937438 8.667828 40 1 0 1.505806 5.947200 7.133997 41 1 0 1.965637 8.736289 2.373692 42 1 0 0.400124 11.002529 -0.911410 43 1 0 -1.629008 11.578381 0.483639 44 1 0 -0.935045 11.038172 4.903729 45 1 0 -0.171279 10.052960 6.171622 46 1 0 -0.415694 6.478946 3.655587 47 1 0 -2.191487 6.465246 3.611224 48 1 0 -1.283141 7.386039 2.398820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828330 0.000000 3 F 8.713517 5.416116 0.000000 4 O 4.660494 4.226026 4.800453 0.000000 5 N 5.455293 3.837831 5.507718 2.827941 0.000000 6 N 5.987661 5.140842 6.077414 3.061627 1.348120 7 N 7.641806 5.253908 5.409524 4.441333 2.188839 8 N 2.555507 5.214032 7.458497 2.799408 4.384331 9 N 9.343823 12.639390 13.278571 9.056735 10.180377 10 C 7.260440 5.786910 5.977043 4.017467 2.082112 11 C 6.584012 3.949927 5.078411 3.767097 1.345142 12 C 4.072471 2.987841 5.803183 2.416293 1.449838 13 C 4.022176 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978215 5.882760 2.440626 3.840141 15 C 3.723284 3.831179 5.624501 2.928154 5.027476 16 C 1.734116 4.173755 7.184889 2.957815 4.272177 17 C 1.716956 6.252912 9.556499 5.014802 5.939486 18 C 2.539531 6.282319 8.831966 4.117873 5.355612 19 C 8.188708 11.525863 12.374911 8.027699 9.185491 20 C 3.984514 7.575328 9.555449 4.800534 6.068504 21 C 4.696659 8.645510 10.901201 6.118671 7.058908 22 C 6.071681 9.877510 11.715513 7.007301 7.969682 23 C 6.755360 10.156795 11.317379 6.807665 8.011313 24 C 6.293536 9.271115 10.029967 5.656552 7.155872 25 C 4.977568 7.949331 9.075850 4.519052 6.132199 26 C 5.240836 2.369252 3.620467 2.355763 2.961730 27 C 6.417438 3.621003 2.346359 2.650586 3.586580 28 C 7.575757 4.072216 1.343909 4.036258 4.584265 29 C 7.801880 3.615422 2.349614 4.946991 5.053837 30 C 6.868980 2.344340 3.607707 4.795093 4.629248 31 C 5.549116 1.353472 4.062838 3.679113 3.618504 32 H 8.065812 6.861022 6.599471 4.739281 3.123412 33 H 6.731868 3.330247 4.887703 4.255370 2.134242 34 H 4.165475 4.768259 5.749174 0.974504 3.209106 35 H 2.834441 2.249369 6.202216 3.358453 4.122656 36 H 2.452820 7.156057 10.634410 6.078512 6.864846 37 H 4.417724 8.637064 11.407171 6.614208 7.305309 38 H 6.771091 10.732159 12.757573 8.027792 8.818470 39 H 7.120635 9.729079 9.893807 5.846365 7.485956 40 H 4.918538 7.346108 8.078378 3.670549 5.633455 41 H 6.582492 4.511688 2.585895 2.263281 3.717630 42 H 8.834338 4.505982 2.589182 5.989970 6.016196 43 H 7.291887 2.556638 4.508652 5.761188 5.359202 44 H 4.094727 2.295674 6.138693 3.359560 2.079118 45 H 3.531312 3.836655 6.740426 2.705851 2.048158 46 H 4.207402 4.672449 5.544590 2.582481 5.136194 47 H 3.481081 4.401192 6.593687 3.918621 5.940824 48 H 4.619251 3.528186 4.881584 3.307362 5.218799 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480463 6.441956 0.000000 9 N 9.224533 11.339858 7.628575 0.000000 10 C 1.319566 1.359512 5.768344 10.033109 0.000000 11 C 2.201648 1.320678 5.661087 11.375035 2.088874 12 C 2.435537 3.602604 3.348205 10.005483 3.474997 13 C 3.281327 4.363598 2.969772 10.016369 4.256149 14 C 4.615369 5.856768 2.477443 10.048890 5.712129 15 C 5.708741 6.853086 3.164456 10.350806 6.722563 16 C 4.747939 6.427265 1.301709 8.885662 6.007068 17 C 6.097787 8.073997 2.308075 7.753215 7.414883 18 C 5.302768 7.402021 1.381215 6.860040 6.610623 19 C 8.298165 10.464976 6.488033 1.157928 9.188557 20 C 5.691601 7.916913 2.466481 5.385886 6.925910 21 C 6.609062 8.853586 3.731780 4.830893 7.807819 22 C 7.330633 9.584873 4.877067 3.508256 8.428306 23 C 7.241301 9.463696 5.082466 2.596092 8.246574 24 C 6.413798 8.592447 4.250736 3.508548 7.414124 25 C 5.583021 7.776534 2.869318 4.832098 6.709148 26 C 3.968016 4.256253 4.434173 11.372009 4.565707 27 C 4.310778 4.309652 5.216600 11.584929 4.639542 28 C 5.374687 4.839095 6.565066 12.913620 5.453157 29 C 6.067115 5.297849 7.223615 13.977386 6.132098 30 C 5.829034 5.250585 6.683868 13.809286 6.075716 31 C 4.846777 4.747579 5.348163 12.568910 5.340426 32 H 2.099629 2.152039 6.401096 9.770132 1.080738 33 H 3.229956 2.150799 6.133847 12.303159 3.150019 34 H 3.214919 4.976155 1.978420 8.181285 4.337805 35 H 5.108553 6.101354 3.321217 10.943630 6.142850 36 H 6.974135 8.972911 3.350902 7.706311 8.280249 37 H 6.979386 9.173246 4.068968 5.637105 8.202772 38 H 8.164857 10.402379 5.836393 3.487609 9.234828 39 H 6.665369 8.738811 4.893289 3.488195 7.544901 40 H 5.159906 7.246328 2.520732 5.647888 6.256509 41 H 4.110377 4.391744 4.985092 10.808735 4.448979 42 H 7.003617 6.004548 8.298707 14.987667 6.939924 43 H 6.625817 5.928427 7.431463 14.701727 6.849041 44 H 3.264254 3.971079 4.035028 10.905896 4.128826 45 H 2.521544 4.196621 2.733658 9.136806 3.756207 46 H 5.583372 6.871577 2.968406 9.613059 6.584731 47 H 6.623830 7.853607 3.464576 10.531427 7.699824 48 H 6.029619 6.830795 4.169452 11.308845 6.893044 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339699 1.550136 0.000000 14 C 4.754990 2.547373 1.559963 0.000000 15 C 5.827264 3.914046 2.551046 1.534591 0.000000 16 C 5.435072 2.956860 2.518793 1.506664 2.483360 17 C 7.216289 4.762564 4.810619 3.914175 4.677920 18 C 6.680955 4.355704 4.268600 3.669743 4.344297 19 C 10.414825 8.933274 8.936877 8.922526 9.254906 20 C 7.408287 5.334107 5.287140 4.936554 5.475472 21 C 8.397403 6.367044 6.524175 6.143349 6.765253 22 C 9.284332 7.446925 7.594036 7.342822 7.879597 23 C 9.285502 7.636694 7.628362 7.536950 7.918398 24 C 8.402851 6.804497 6.607798 6.599982 6.859452 25 C 7.418384 5.607362 5.350815 5.237072 5.548805 26 C 3.205124 2.506570 1.523981 2.531171 3.006484 27 C 3.592950 3.568785 2.536968 3.623758 3.675412 28 C 4.221246 4.698801 3.806976 4.768887 4.683797 29 C 4.521300 5.054429 4.348115 5.121329 5.137414 30 C 4.214087 4.367919 3.843129 4.414491 4.679858 31 C 3.558430 3.090518 2.553829 3.112257 3.643509 32 H 3.132476 4.460902 5.181552 6.618767 7.568364 33 H 1.081515 2.856847 3.537787 4.810478 5.840043 34 H 4.349059 2.645334 1.931024 2.509585 3.071830 35 H 4.876847 2.762379 2.165311 1.092980 2.159899 36 H 8.138779 5.719124 5.868575 4.950109 5.679097 37 H 8.632754 6.514261 6.807177 6.304176 7.042531 38 H 10.123219 8.306612 8.554130 8.274255 8.860677 39 H 8.657813 7.269004 6.956979 7.080241 7.202132 40 H 6.865069 5.126926 4.638914 4.612758 4.771654 41 H 3.906432 3.820733 2.739676 3.875076 3.819056 42 H 5.344939 6.099450 5.431050 6.173117 6.106494 43 H 4.867167 5.044431 4.688196 5.085136 5.397049 44 H 2.736015 1.091208 2.188963 2.810532 4.234353 45 H 3.312019 1.091441 2.178588 2.765481 4.189009 46 H 6.001457 4.198235 2.769889 2.164881 1.091995 47 H 6.785704 4.710392 3.502151 2.169638 1.092015 48 H 5.788088 4.239785 2.812114 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608795 5.702117 0.000000 20 C 3.595724 2.535415 1.474245 4.227958 0.000000 21 C 4.715932 3.024267 2.501930 3.721212 1.401048 22 C 5.973089 4.402283 3.774170 2.455046 2.421081 23 C 6.315440 5.195707 4.263963 1.438164 2.789794 24 C 5.539918 4.939366 3.765108 2.454999 2.421154 25 C 4.155709 3.758881 2.487238 3.722135 1.400448 26 C 3.861020 6.236323 5.758792 10.319566 6.777483 27 C 4.886739 7.252577 6.585415 10.596388 7.417762 28 C 6.136790 8.537791 7.935464 11.943668 8.799119 29 C 6.574815 8.974339 8.560616 12.967916 9.573780 30 C 5.854498 8.179356 7.946961 12.750286 9.092482 31 C 4.506596 6.813990 6.585667 11.490528 7.752106 32 H 6.802846 8.040653 7.145078 9.018868 7.253716 33 H 5.688109 7.593653 7.199292 11.311516 8.078148 34 H 2.489308 4.244965 3.229118 7.127213 3.829817 35 H 2.120823 4.259110 4.328721 9.803624 5.703622 36 H 3.488731 1.079879 2.209933 6.601520 2.936603 37 H 4.818112 2.734893 2.724664 4.588568 2.160819 38 H 6.861872 5.068420 4.649415 2.673559 3.405615 39 H 6.185299 5.879617 4.636445 2.673580 3.405811 40 H 3.776287 4.027406 2.685773 4.597580 2.150696 41 H 4.924932 7.180517 6.337261 9.863882 6.984227 42 H 7.639953 10.041083 9.638727 13.992999 10.647194 43 H 6.488302 8.720044 8.631038 13.624667 9.850632 44 H 3.342959 5.069704 4.941454 9.816852 6.063089 45 H 2.571673 3.923349 3.505834 8.053071 4.429515 46 H 2.756882 4.791184 4.174096 8.553881 5.068597 47 H 2.695082 4.494741 4.395852 9.426930 5.581230 48 H 3.437678 5.711749 5.399168 10.229299 6.520987 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429135 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038240 9.086632 9.048502 7.955364 6.740408 27 C 8.739096 9.657154 9.422631 8.215963 7.123591 28 C 10.121005 11.043041 10.790854 9.565843 8.493947 29 C 10.854805 11.875917 11.752463 10.585753 9.433722 30 C 10.305457 11.423955 11.461796 10.391237 9.153563 31 C 8.942500 10.082149 10.175658 9.154056 7.887085 32 H 8.053746 8.509267 8.218739 7.431133 6.914216 33 H 9.089964 10.064596 10.129371 9.234852 8.168243 34 H 5.155055 6.041608 5.872896 4.756713 3.573798 35 H 6.798204 8.069747 8.394604 7.545755 6.169689 36 H 2.924850 4.245392 5.261186 5.279996 4.283675 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875713 3.409776 2.155857 1.084140 2.150514 40 H 3.397696 3.875737 3.392123 2.145325 1.083807 41 H 8.326805 9.130197 8.762003 7.500260 6.509143 42 H 11.934105 12.945618 12.796044 11.609963 10.478159 43 H 11.013434 12.183988 12.307532 11.286102 10.016410 44 H 7.009679 8.170453 8.489836 7.732957 6.498100 45 H 5.364830 6.456162 6.741680 6.029228 4.846735 46 H 6.425391 7.411060 7.280354 6.125282 4.893887 47 H 6.780586 7.934247 8.075939 7.110769 5.798514 48 H 7.825677 8.926520 8.915928 7.805357 6.523530 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384760 32 H 5.533408 5.463438 6.245007 7.015335 7.070321 33 H 3.044884 3.539226 3.907251 3.884208 3.429556 34 H 3.199745 3.616812 5.002704 5.884061 5.638978 35 H 2.742981 4.022202 4.969742 5.021728 4.065985 36 H 7.287376 8.326566 9.605336 10.008505 9.167048 37 H 8.326585 9.166236 10.530204 11.147914 10.474847 38 H 10.060564 10.676098 12.062219 12.863701 12.365127 39 H 8.191973 8.270343 9.572092 10.686429 10.632195 40 H 5.930925 6.198303 7.549128 8.540842 8.353762 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746504 3.990509 4.917601 4.969245 4.035039 45 H 3.457249 4.471186 5.688341 6.113786 5.417552 46 H 3.347466 3.694235 4.800341 5.516637 5.290002 47 H 4.007618 4.731016 5.656738 5.990202 5.435512 48 H 2.667857 3.178203 3.938757 4.281078 3.911010 31 32 33 34 35 31 C 0.000000 32 H 6.376321 0.000000 33 H 2.971988 4.165201 0.000000 34 H 4.434404 4.966563 4.925388 0.000000 35 H 2.796665 7.125224 4.720289 3.515151 0.000000 36 H 7.805775 8.861821 8.518084 5.285652 5.201921 37 H 9.093325 8.518713 9.255022 5.684082 6.805462 38 H 11.009713 9.277805 10.904882 7.065648 8.938844 39 H 9.467679 7.466515 9.520782 5.037292 8.088513 40 H 7.143572 6.520114 7.581343 2.783048 5.628320 41 H 3.371842 5.124876 4.128242 3.185749 4.516334 42 H 3.388286 7.773729 4.646221 6.937074 6.028488 43 H 2.134549 7.863581 3.942387 6.556770 4.534121 44 H 2.799702 5.165080 2.694306 3.631150 2.580011 45 H 4.099136 4.604479 3.798624 2.526103 3.094581 46 H 4.288498 7.319827 6.177245 2.624052 3.062932 47 H 4.442072 8.545885 6.759355 3.893956 2.514803 48 H 3.111714 7.776597 5.647138 3.725487 2.483797 36 37 38 39 40 36 H 0.000000 37 H 2.304689 0.000000 38 H 4.709133 2.464188 0.000000 39 H 6.294411 4.960135 4.302288 0.000000 40 H 4.753694 4.298188 4.959725 2.479196 0.000000 41 H 8.257290 8.866622 10.172122 7.449916 5.536332 42 H 11.070716 12.230999 13.937743 11.671633 9.565953 43 H 9.655847 11.097121 13.091943 11.581315 9.260914 44 H 5.955733 7.009151 8.973057 8.261366 6.070407 45 H 4.829077 5.474651 7.277610 6.600987 4.538287 46 H 5.804379 6.861018 8.438272 6.353420 4.009271 47 H 5.388510 6.968876 8.867532 7.527540 5.133058 48 H 6.710704 8.105460 9.918226 8.070868 5.680703 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484831 5.966556 4.506730 0.000000 45 H 4.552396 7.169207 6.066715 1.778070 0.000000 46 H 3.522725 6.479647 6.126796 4.755431 4.377642 47 H 4.895999 6.910687 6.020160 4.915370 4.848564 48 H 3.518290 5.183629 4.622043 4.442276 4.752130 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358971 0.0722494 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924785841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals 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-42165.chk" B after Tr= -0.000005 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000006 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2582. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2206 1156. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000074 -0.000002885 -0.000001218 2 9 -0.000000979 -0.000001333 -0.000000273 3 9 0.000001047 0.000002872 0.000000884 4 8 0.000000468 0.000000901 0.000000236 5 7 -0.000002056 0.000000884 0.000001027 6 7 -0.000002103 0.000001410 0.000001143 7 7 -0.000002862 0.000002162 0.000001703 8 7 0.000000583 -0.000000872 -0.000000520 9 7 0.000001272 0.000001253 0.000000146 10 6 -0.000002636 0.000002254 0.000001659 11 6 -0.000002472 0.000001054 0.000001110 12 6 -0.000001405 -0.000000289 0.000000231 13 6 -0.000000120 -0.000000010 -0.000000019 14 6 0.000000550 -0.000001074 -0.000000576 15 6 0.000001897 -0.000000865 -0.000000849 16 6 0.000000441 -0.000001528 -0.000000748 17 6 0.000000154 -0.000002753 -0.000001194 18 6 0.000000470 -0.000001471 -0.000000695 19 6 0.000001204 0.000000737 0.000000056 20 6 0.000000618 -0.000000947 -0.000000577 21 6 0.000000252 -0.000001329 -0.000000647 22 6 0.000000344 -0.000000888 -0.000000461 23 6 0.000000927 0.000000228 -0.000000219 24 6 0.000001397 0.000000734 -0.000000099 25 6 0.000001124 0.000000081 -0.000000279 26 6 -0.000000054 0.000000412 0.000000178 27 6 0.000000491 0.000001471 0.000000466 28 6 0.000000515 0.000001849 0.000000643 29 6 0.000000084 0.000001178 0.000000450 30 6 -0.000000441 0.000000107 0.000000173 31 6 -0.000000456 -0.000000256 0.000000052 32 1 -0.000002808 0.000002937 0.000001993 33 1 -0.000002597 0.000000824 0.000001062 34 1 0.000000462 0.000000517 0.000000074 35 1 0.000000100 -0.000001776 -0.000000791 36 1 0.000000020 -0.000003304 -0.000001377 37 1 -0.000000270 -0.000002261 -0.000000856 38 1 0.000000049 -0.000001280 -0.000000537 39 1 0.000001837 0.000001566 0.000000131 40 1 0.000001536 0.000000569 -0.000000188 41 1 0.000000855 0.000002018 0.000000582 42 1 0.000000116 0.000001500 0.000000583 43 1 -0.000000810 -0.000000462 0.000000032 44 1 -0.000001852 -0.000000894 0.000000184 45 1 -0.000001453 -0.000000597 0.000000159 46 1 0.000002265 -0.000000189 -0.000000734 47 1 0.000002293 -0.000001638 -0.000001297 48 1 0.000001929 -0.000000617 -0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000024 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -5.41D-11 DEPred=-7.81D-12 R= 6.93D+00 Trust test= 6.93D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00219 0.00369 0.00466 0.00601 0.00713 Eigenvalues --- 0.00817 0.01011 0.01139 0.01568 0.01670 Eigenvalues --- 0.01801 0.01882 0.01966 0.02044 0.02112 Eigenvalues --- 0.02147 0.02154 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02283 0.02309 0.02423 0.02472 Eigenvalues --- 0.02501 0.03159 0.03595 0.04522 0.04771 Eigenvalues --- 0.05104 0.05363 0.05525 0.05580 0.05630 Eigenvalues --- 0.05686 0.06073 0.06829 0.07175 0.08065 Eigenvalues --- 0.08428 0.08858 0.08961 0.09511 0.12880 Eigenvalues --- 0.14708 0.15507 0.15799 0.15894 0.15952 Eigenvalues --- 0.15978 0.15983 0.15995 0.16005 0.16012 Eigenvalues --- 0.16026 0.16078 0.16403 0.17748 0.18228 Eigenvalues --- 0.19297 0.20583 0.21639 0.21974 0.22236 Eigenvalues --- 0.22683 0.22888 0.23081 0.23645 0.23884 Eigenvalues --- 0.24386 0.24525 0.24725 0.24963 0.25024 Eigenvalues --- 0.25181 0.25320 0.25955 0.26526 0.28575 Eigenvalues --- 0.29349 0.30265 0.30764 0.30955 0.32608 Eigenvalues --- 0.33446 0.34161 0.34508 0.34561 0.34646 Eigenvalues --- 0.34726 0.34907 0.35139 0.35334 0.35460 Eigenvalues --- 0.35489 0.35512 0.35556 0.35597 0.35786 Eigenvalues --- 0.35975 0.36030 0.36173 0.37499 0.38432 Eigenvalues --- 0.38683 0.39595 0.41044 0.42531 0.42942 Eigenvalues --- 0.43592 0.43673 0.45662 0.45805 0.45905 Eigenvalues --- 0.46768 0.47200 0.47535 0.47639 0.48036 Eigenvalues --- 0.48154 0.49778 0.50733 0.52079 0.53487 Eigenvalues --- 0.54123 0.54868 0.56047 0.60348 0.61225 Eigenvalues --- 0.66536 0.69809 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-2.08592793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18779161D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 -0.00000 0.00000 -0.00000 -0.00000 3.27700 R2 3.24458 -0.00000 0.00000 0.00000 0.00000 3.24458 R3 2.55769 -0.00000 0.00000 0.00000 0.00000 2.55769 R4 2.53962 0.00000 0.00000 -0.00000 -0.00000 2.53962 R5 2.65596 -0.00000 0.00000 -0.00000 -0.00000 2.65596 R6 1.84154 0.00000 0.00000 0.00000 0.00000 1.84155 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 0.00000 0.00000 2.54195 R9 2.73980 -0.00000 0.00000 -0.00000 -0.00000 2.73980 R10 2.49362 0.00000 0.00000 -0.00000 -0.00000 2.49362 R11 2.56911 -0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 -0.00000 -0.00000 2.49572 R13 2.45987 -0.00000 0.00000 0.00000 0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 0.00000 0.00000 2.18817 R16 2.04230 -0.00000 0.00000 -0.00000 -0.00000 2.04230 R17 2.04377 0.00000 0.00000 0.00000 0.00000 2.04377 R18 2.92933 0.00000 0.00000 0.00000 0.00000 2.92933 R19 2.06208 -0.00000 0.00000 -0.00000 -0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 -0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 0.00000 0.00000 2.87991 R23 2.89996 -0.00000 0.00000 0.00000 0.00000 2.89996 R24 2.84718 0.00000 0.00000 -0.00000 -0.00000 2.84718 R25 2.06543 0.00000 0.00000 -0.00000 -0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 -0.00000 -0.00000 2.06361 R28 2.06414 0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 -0.00000 -0.00000 2.58331 R30 2.04068 -0.00000 0.00000 0.00000 0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 0.00000 0.00000 2.64646 R35 2.61896 0.00000 0.00000 0.00000 0.00000 2.61896 R36 2.04972 -0.00000 0.00000 0.00000 0.00000 2.04972 R37 2.64565 0.00000 0.00000 -0.00000 -0.00000 2.64565 R38 2.04849 0.00000 0.00000 -0.00000 -0.00000 2.04849 R39 2.64385 0.00000 0.00000 0.00000 0.00000 2.64385 R40 2.62100 0.00000 0.00000 -0.00000 -0.00000 2.62100 R41 2.04873 0.00000 0.00000 -0.00000 -0.00000 2.04873 R42 2.04810 -0.00000 0.00000 0.00000 0.00000 2.04810 R43 2.63487 0.00000 0.00000 -0.00000 -0.00000 2.63487 R44 2.63594 -0.00000 0.00000 0.00000 0.00000 2.63594 R45 2.61989 -0.00000 0.00000 0.00000 0.00000 2.61989 R46 2.04523 -0.00000 0.00000 0.00000 0.00000 2.04523 R47 2.61816 0.00000 0.00000 -0.00000 -0.00000 2.61816 R48 2.62922 0.00000 0.00000 0.00000 0.00000 2.62922 R49 2.04713 0.00000 0.00000 0.00000 0.00000 2.04713 R50 2.61682 0.00000 0.00000 -0.00000 -0.00000 2.61682 R51 2.04769 0.00000 0.00000 -0.00000 -0.00000 2.04769 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56245 A2 1.86863 -0.00000 0.00000 0.00000 0.00000 1.86863 A3 1.91399 0.00000 0.00000 -0.00000 -0.00000 1.91399 A4 2.11156 -0.00000 0.00000 -0.00000 -0.00000 2.11156 A5 2.25556 0.00000 0.00000 0.00000 0.00000 2.25556 A6 1.79082 0.00000 0.00000 0.00000 0.00000 1.79082 A7 1.78717 -0.00000 0.00000 -0.00000 -0.00000 1.78717 A8 1.95439 0.00000 0.00000 -0.00000 -0.00000 1.95439 A9 2.00625 0.00000 0.00000 0.00000 0.00000 2.00625 A10 2.12425 -0.00000 0.00000 -0.00000 -0.00000 2.12425 A11 2.15267 -0.00000 0.00000 0.00000 0.00000 2.15267 A12 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A13 2.14317 -0.00000 0.00000 -0.00000 -0.00000 2.14317 A14 2.21346 0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 0.00000 0.00000 1.90235 A17 1.85970 -0.00000 0.00000 -0.00000 -0.00000 1.85970 A18 1.93274 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.91822 0.00000 0.00000 -0.00000 -0.00000 1.91822 A20 1.90421 -0.00000 0.00000 -0.00000 -0.00000 1.90421 A21 1.91252 0.00000 0.00000 -0.00000 -0.00000 1.91252 A22 1.93155 -0.00000 0.00000 0.00000 0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90671 -0.00000 0.00000 0.00000 0.00000 1.90672 A26 1.92538 0.00000 0.00000 -0.00000 -0.00000 1.92538 A27 1.93812 -0.00000 0.00000 -0.00000 -0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 0.00000 0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 0.00000 0.00000 1.88991 A33 1.91764 0.00000 0.00000 -0.00000 -0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 -0.00000 -0.00000 1.92873 A36 1.89983 -0.00000 0.00000 -0.00000 -0.00000 1.89983 A37 1.89910 -0.00000 0.00000 0.00000 0.00000 1.89910 A38 1.89382 0.00000 0.00000 0.00000 0.00000 1.89382 A39 1.98792 -0.00000 0.00000 0.00000 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0.00000 0.01258 D29 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D30 0.94811 -0.00000 0.00000 -0.00000 -0.00000 0.94811 D31 3.07511 -0.00000 0.00000 -0.00000 -0.00000 3.07511 D32 -1.09245 -0.00000 0.00000 -0.00000 -0.00000 -1.09245 D33 3.06872 -0.00000 0.00000 -0.00000 -0.00000 3.06872 D34 -1.08746 -0.00000 0.00000 -0.00000 -0.00000 -1.08746 D35 1.02816 -0.00000 0.00000 -0.00000 -0.00000 1.02816 D36 -1.10932 0.00000 0.00000 -0.00000 -0.00000 -1.10932 D37 1.01769 -0.00000 0.00000 -0.00000 -0.00000 1.01769 D38 3.13331 -0.00000 0.00000 -0.00000 -0.00000 3.13331 D39 -1.00990 0.00000 0.00000 0.00000 0.00000 -1.00990 D40 1.11317 -0.00000 0.00000 0.00000 0.00000 1.11317 D41 -3.10525 0.00000 0.00000 0.00000 0.00000 -3.10525 D42 -3.12554 -0.00000 0.00000 0.00000 0.00000 -3.12554 D43 -1.00248 -0.00000 0.00000 0.00000 0.00000 -1.00247 D44 1.06229 -0.00000 0.00000 0.00000 0.00000 1.06230 D45 1.05324 0.00000 0.00000 0.00000 0.00000 1.05324 D46 -3.10688 -0.00000 0.00000 0.00000 0.00000 -3.10688 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-0.00000 -0.00000 -3.11093 D102 0.02603 0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 0.00000 0.00000 0.00052 D104 3.13748 0.00000 0.00000 0.00000 0.00000 3.13748 D105 -0.01955 -0.00000 0.00000 -0.00000 -0.00000 -0.01955 D106 3.10939 -0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D108 -0.00163 -0.00000 0.00000 -0.00000 -0.00000 -0.00163 D109 3.14030 0.00000 0.00000 0.00000 0.00000 3.14030 D110 0.00090 0.00000 0.00000 -0.00000 -0.00000 0.00090 D111 0.00336 0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D113 -3.14064 -0.00000 0.00000 -0.00000 -0.00000 -3.14064 D114 0.00035 -0.00000 0.00000 -0.00000 -0.00000 0.00035 D115 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D116 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 0.00000 0.00000 0.00016 D118 3.14052 0.00000 0.00000 0.00000 0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 -0.00000 -0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D121 3.13039 0.00000 0.00000 0.00000 0.00000 3.13040 D122 0.00130 0.00000 0.00000 0.00000 0.00000 0.00130 D123 -0.01000 0.00000 0.00000 0.00000 0.00000 -0.01000 D124 -3.13910 -0.00000 0.00000 0.00000 0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.654422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947542 6.664976 2 9 0 -2.011437 10.803160 2.889710 3 9 0 2.350526 9.529335 -0.057316 4 8 0 1.107024 8.410690 4.442316 5 7 0 1.134131 11.170777 5.057475 6 7 0 2.182753 10.901529 5.860797 7 7 0 2.701589 12.555786 4.412616 8 7 0 -0.483076 7.355947 6.490679 9 7 0 3.712701 4.224890 12.039292 10 6 0 3.095453 11.756199 5.439166 11 6 0 1.462061 12.153110 4.199050 12 6 0 -0.086761 10.392974 5.137944 13 6 0 -0.044987 9.172825 4.182740 14 6 0 -1.330250 8.307986 4.366147 15 6 0 -1.303596 7.079404 3.446992 16 6 0 -1.463265 7.860869 5.798777 17 6 0 -2.194695 7.255983 8.035859 18 6 0 -0.876003 7.013151 7.769685 19 6 0 2.938082 4.698197 11.320443 20 6 0 0.107470 6.424419 8.696816 21 6 0 -0.142986 6.371983 10.074298 22 6 0 0.779610 5.803766 10.938390 23 6 0 1.975764 5.285694 10.427635 24 6 0 2.242391 5.340172 9.055294 25 6 0 1.310160 5.907478 8.199258 26 6 0 0.061125 9.664453 2.744143 27 6 0 1.175343 9.353117 1.965873 28 6 0 1.265916 9.842405 0.671862 29 6 0 0.286742 10.640929 0.103435 30 6 0 -0.829753 10.957567 0.870870 31 6 0 -0.920160 10.467490 2.162849 32 1 0 4.075906 11.809006 5.890738 33 1 0 0.774330 12.537254 3.458015 34 1 0 0.973661 7.975167 5.303822 35 1 0 -2.195495 8.928286 4.118791 36 1 0 -2.751207 7.051496 8.938421 37 1 0 -1.057072 6.792543 10.479360 38 1 0 0.584409 5.766306 12.004025 39 1 0 3.171370 4.937400 8.667824 40 1 0 1.505790 5.947162 7.133992 41 1 0 1.965636 8.736293 2.373691 42 1 0 0.400121 11.002530 -0.911411 43 1 0 -1.629011 11.578383 0.483639 44 1 0 -0.935051 11.038173 4.903731 45 1 0 -0.171284 10.052961 6.171622 46 1 0 -0.415678 6.478951 3.655584 47 1 0 -2.191472 6.465237 3.611226 48 1 0 -1.283137 7.386036 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660493 4.226027 4.800454 0.000000 5 N 5.455289 3.837831 5.507725 2.827939 0.000000 6 N 5.987654 5.140843 6.077428 3.061627 1.348120 7 N 7.641802 5.253909 5.409524 4.441322 2.188839 8 N 2.555507 5.214034 7.458496 2.799409 4.384332 9 N 9.343822 12.639393 13.278576 9.056738 10.180380 10 C 7.260434 5.786911 5.977053 4.017461 2.082112 11 C 6.584009 3.949927 5.078407 3.767086 1.345142 12 C 4.072467 2.987840 5.803186 2.416293 1.449838 13 C 4.022175 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882756 2.440626 3.840141 15 C 3.723286 3.831183 5.624495 2.928153 5.027475 16 C 1.734116 4.173756 7.184887 2.957816 4.272176 17 C 1.716956 6.252911 9.556497 5.014802 5.939484 18 C 2.539531 6.282319 8.831965 4.117875 5.355612 19 C 8.188708 11.525866 12.374915 8.027702 9.185494 20 C 3.984514 7.575330 9.555450 4.800536 6.068505 21 C 4.696659 8.645505 10.901196 6.118666 7.058893 22 C 6.071681 9.877506 11.715510 7.007297 7.969671 23 C 6.755360 10.156797 11.317382 6.807668 8.011315 24 C 6.293535 9.271123 10.029977 5.656563 7.155890 25 C 4.977567 7.949340 9.075859 4.519065 6.132219 26 C 5.240834 2.369252 3.620467 2.355763 2.961732 27 C 6.417436 3.621003 2.346359 2.650586 3.586585 28 C 7.575754 4.072216 1.343909 4.036258 4.584271 29 C 7.801877 3.615422 2.349614 4.946991 5.053842 30 C 6.868978 2.344340 3.607707 4.795093 4.629250 31 C 5.549114 1.353472 4.062838 3.679113 3.618506 32 H 8.065805 6.861023 6.599484 4.739276 3.123412 33 H 6.731868 3.330247 4.887691 4.255358 2.134242 34 H 4.165474 4.768259 5.749173 0.974504 3.209107 35 H 2.834440 2.249372 6.202212 3.358453 4.122658 36 H 2.452820 7.156057 10.634408 6.078512 6.864843 37 H 4.417724 8.637051 11.407160 6.614197 7.305282 38 H 6.771091 10.732150 12.757566 8.027785 8.818450 39 H 7.120634 9.729092 9.893822 5.846382 7.485984 40 H 4.918537 7.346124 8.078394 3.670572 5.633490 41 H 6.582489 4.511688 2.585895 2.263281 3.717635 42 H 8.834336 4.505982 2.589182 5.989970 6.016201 43 H 7.291885 2.556638 4.508652 5.761188 5.359205 44 H 4.094723 2.295674 6.138696 3.359559 2.079119 45 H 3.531307 3.836654 6.740429 2.705850 2.048157 46 H 4.207409 4.672451 5.544578 2.582476 5.136189 47 H 3.481083 4.401202 6.593682 3.918618 5.940823 48 H 4.619251 3.528191 4.881581 3.307365 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480463 6.441954 0.000000 9 N 9.224535 11.339857 7.628575 0.000000 10 C 1.319566 1.359512 5.768342 10.033109 0.000000 11 C 2.201648 1.320678 5.661086 11.375036 2.088874 12 C 2.435536 3.602604 3.348207 10.005487 3.474997 13 C 3.281329 4.363594 2.969774 10.016371 4.256148 14 C 4.615369 5.856765 2.477443 10.048890 5.712127 15 C 5.708741 6.853080 3.164453 10.350802 6.722559 16 C 4.747937 6.427262 1.301709 8.885662 6.007064 17 C 6.097782 8.073995 2.308075 7.753214 7.414878 18 C 5.302766 7.402019 1.381215 6.860040 6.610619 19 C 8.298167 10.464975 6.488033 1.157928 9.188557 20 C 5.691600 7.916911 2.466481 5.385886 6.925908 21 C 6.609042 8.853568 3.731778 4.830893 7.807798 22 C 7.330616 9.584857 4.877065 3.508256 8.428288 23 C 7.241302 9.463694 5.082466 2.596092 8.246573 24 C 6.413818 8.592462 4.250738 3.508548 7.414142 25 C 5.583042 7.776550 2.869320 4.832098 6.709167 26 C 3.968022 4.256249 4.434174 11.372012 4.565709 27 C 4.310788 4.309649 5.216600 11.584933 4.639547 28 C 5.374698 4.839094 6.565066 12.913624 5.453164 29 C 6.067124 5.297849 7.223616 13.977390 6.132105 30 C 5.829040 5.250586 6.683869 13.809289 6.075721 31 C 4.846780 4.747579 5.348164 12.568913 5.340429 32 H 2.099629 2.152039 6.401092 9.770130 1.080738 33 H 3.229956 2.150799 6.133846 12.303160 3.150019 34 H 3.214922 4.976149 1.978421 8.181288 4.337802 35 H 5.108554 6.101355 3.321217 10.943630 6.142851 36 H 6.974129 8.972910 3.350902 7.706310 8.280244 37 H 6.979352 9.173216 4.068964 5.637106 8.202737 38 H 8.164831 10.402354 5.836391 3.487609 9.234800 39 H 6.665403 8.738838 4.893292 3.488195 7.544933 40 H 5.159947 7.246360 2.520737 5.647888 6.256546 41 H 4.110389 4.391739 4.985092 10.808739 4.448984 42 H 7.003626 6.004550 8.298707 14.987671 6.939932 43 H 6.625821 5.928430 7.431465 14.701730 6.849046 44 H 3.264253 3.971082 4.035031 10.905900 4.128827 45 H 2.521541 4.196622 2.733660 9.136810 3.756206 46 H 5.583368 6.871563 2.968406 9.613057 6.584721 47 H 6.623828 7.853602 3.464568 10.531415 7.699819 48 H 6.029624 6.830793 4.169451 11.308844 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956859 2.518793 1.506664 2.483360 17 C 7.216288 4.762563 4.810619 3.914175 4.677920 18 C 6.680955 4.355705 4.268601 3.669743 4.344295 19 C 10.414826 8.933278 8.936879 8.922526 9.254902 20 C 7.408287 5.334109 5.287141 4.936554 5.475469 21 C 8.397389 6.367034 6.524169 6.143346 6.765253 22 C 9.284320 7.446918 7.594032 7.342820 7.879596 23 C 9.285503 7.636697 7.628364 7.536950 7.918394 24 C 8.402865 6.804512 6.607807 6.599984 6.859446 25 C 7.418400 5.607379 5.350826 5.237074 5.548798 26 C 3.205119 2.506571 1.523982 2.531171 3.006484 27 C 3.592944 3.568787 2.536968 3.623756 3.675408 28 C 4.221242 4.698803 3.806976 4.768885 4.683793 29 C 4.521297 5.054431 4.348115 5.121328 5.137413 30 C 4.214086 4.367920 3.843129 4.414491 4.679859 31 C 3.558428 3.090518 2.553829 3.112258 3.643511 32 H 3.132475 4.460901 5.181551 6.618764 7.568360 33 H 1.081515 2.856847 3.537780 4.810475 5.840037 34 H 4.349053 2.645336 1.931024 2.509583 3.071824 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138779 5.719123 5.868575 4.950109 5.679097 37 H 8.632729 6.514241 6.807164 6.304171 7.042532 38 H 10.123199 8.306599 8.554123 8.274251 8.860677 39 H 8.657837 7.269027 6.956994 7.080245 7.202124 40 H 6.865099 5.126955 4.638934 4.612763 4.771644 41 H 3.906426 3.820736 2.739676 3.875073 3.819048 42 H 5.344938 6.099451 5.431050 6.173116 6.106492 43 H 4.867168 5.044431 4.688196 5.085137 5.397052 44 H 2.736020 1.091208 2.188964 2.810534 4.234356 45 H 3.312021 1.091441 2.178588 2.765481 4.189008 46 H 6.001445 4.198232 2.769885 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239787 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758792 10.319569 6.777484 27 C 4.886738 7.252576 6.585415 10.596391 7.417764 28 C 6.136788 8.537790 7.935464 11.943672 8.799120 29 C 6.574814 8.974338 8.560615 12.967920 9.573782 30 C 5.854497 8.179355 7.946962 12.750289 9.092483 31 C 4.506596 6.813990 6.585667 11.490531 7.752107 32 H 6.802842 8.040647 7.145073 9.018866 7.253712 33 H 5.688108 7.593654 7.199293 11.311517 8.078149 34 H 2.489308 4.244965 3.229119 7.127216 3.829819 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734897 2.724664 4.588568 2.160818 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776290 4.027402 2.685773 4.597580 2.150696 41 H 4.924931 7.180516 6.337261 9.863886 6.984229 42 H 7.639951 10.041081 9.638727 13.993002 10.647195 43 H 6.488302 8.720044 8.631039 13.624669 9.850634 44 H 3.342959 5.069703 4.941456 9.816856 6.063091 45 H 2.571672 3.923348 3.505835 8.053075 4.429517 46 H 2.756885 4.791189 4.174098 8.553880 5.068598 47 H 2.695079 4.494737 4.395844 9.426918 5.581221 48 H 3.437677 5.711748 5.399166 10.229298 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038234 9.086628 9.048504 7.955373 6.740418 27 C 8.739091 9.657150 9.422634 8.215973 7.123601 28 C 10.121000 11.043038 10.790858 9.565853 8.493957 29 C 10.854800 11.875913 11.752466 10.585763 9.433732 30 C 10.305451 11.423951 11.461799 10.391246 9.153573 31 C 8.942494 10.082145 10.175661 9.154066 7.887095 32 H 8.053722 8.509245 8.218736 7.431151 6.914235 33 H 9.089953 10.064586 10.129372 9.234865 8.168258 34 H 5.155051 6.041605 5.872899 4.756724 3.573810 35 H 6.798201 8.069746 8.394605 7.545758 6.169693 36 H 2.924854 4.245394 5.261185 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326800 9.130193 8.762006 7.500270 6.509153 42 H 11.934100 12.945614 12.796047 11.609972 10.478168 43 H 11.013429 12.183984 12.307534 11.286111 10.016420 44 H 7.009669 8.170446 8.489840 7.732971 6.498115 45 H 5.364819 6.456154 6.741683 6.029243 4.846753 46 H 6.425395 7.411062 7.280353 6.125277 4.893881 47 H 6.780582 7.934242 8.075927 7.110751 5.798496 48 H 7.825677 8.926520 8.915927 7.805355 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533411 5.463444 6.245016 7.015344 7.070326 33 H 3.044874 3.539213 3.907239 3.884198 3.429550 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742980 4.022199 4.969739 5.021726 4.065984 36 H 7.287376 8.326565 9.605334 10.008503 9.167047 37 H 8.326573 9.166225 10.530192 11.147903 10.474835 38 H 10.060556 10.676090 12.062211 12.863693 12.365119 39 H 8.191987 8.270358 9.572107 10.686444 10.632210 40 H 5.930944 6.198321 7.549144 8.540858 8.353779 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990512 4.917604 4.969247 4.035040 45 H 3.457249 4.471187 5.688343 6.113787 5.417552 46 H 3.347460 3.694225 4.800331 5.516631 5.289999 47 H 4.007619 4.731012 5.656736 5.990204 5.435518 48 H 2.667859 3.178202 3.938756 4.281079 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966560 4.925381 0.000000 35 H 2.796665 7.125224 4.720290 3.515150 0.000000 36 H 7.805775 8.861814 8.518087 5.285652 5.201921 37 H 9.093313 8.518674 9.255000 5.684072 6.805457 38 H 11.009705 9.277772 10.904866 7.065642 8.938842 39 H 9.467693 7.466549 9.520803 5.037307 8.088517 40 H 7.143589 6.520152 7.581369 2.783072 5.628326 41 H 3.371842 5.124883 4.128229 3.185748 4.516331 42 H 3.388286 7.773740 4.646212 6.937074 6.028486 43 H 2.134549 7.863586 3.942384 6.556770 4.534121 44 H 2.799702 5.165081 2.694312 3.631151 2.580014 45 H 4.099136 4.604478 3.798626 2.526105 3.094583 46 H 4.288496 7.319817 6.177231 2.624045 3.062932 47 H 4.442078 8.545880 6.759352 3.893948 2.514806 48 H 3.111718 7.776599 5.647133 3.725486 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709137 2.464188 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753687 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866611 10.172116 7.449932 5.536350 42 H 11.070714 12.230988 13.937736 11.671648 9.565969 43 H 9.655846 11.097108 13.091935 11.581330 9.260930 44 H 5.955732 7.009130 8.973044 8.261387 6.070434 45 H 4.829075 5.474628 7.277596 6.601009 4.538317 46 H 5.804384 6.861024 8.438276 6.353412 4.009260 47 H 5.388507 6.968877 8.867530 7.527519 5.133033 48 H 6.710703 8.105460 9.918227 8.070866 5.680699 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506730 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522711 6.479640 6.126795 4.755431 4.377639 47 H 4.895991 6.910689 6.020168 4.915374 4.848562 48 H 3.518287 5.183629 4.622046 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.8924356467 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : n,n-DiMethylFormamide, Eps= 37.219000 Eps(inf)= 2.046330 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.76D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-42165.chk" B after Tr= 0.000005 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1108 590. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2429 2174. Error on total polarization charges = 0.01066 SCF Done: E(RM062X) = -1794.88278717 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000067 -0.000002973 -0.000001259 2 9 -0.000000947 -0.000001325 -0.000000257 3 9 0.000001080 0.000002894 0.000000863 4 8 0.000000469 0.000000753 0.000000305 5 7 -0.000001851 0.000000767 0.000000801 6 7 -0.000002076 0.000001334 0.000001059 7 7 -0.000002875 0.000002149 0.000001722 8 7 0.000000567 -0.000000841 -0.000000530 9 7 0.000001229 0.000001269 0.000000098 10 6 -0.000002594 0.000002267 0.000001739 11 6 -0.000002725 0.000001207 0.000001285 12 6 -0.000001463 -0.000000385 0.000000274 13 6 -0.000000195 0.000000233 -0.000000024 14 6 0.000000555 -0.000001122 -0.000000601 15 6 0.000001856 -0.000000823 -0.000000846 16 6 0.000000460 -0.000001614 -0.000000766 17 6 0.000000159 -0.000002599 -0.000001076 18 6 0.000000477 -0.000001545 -0.000000755 19 6 0.000001378 0.000000647 0.000000238 20 6 0.000000665 -0.000000928 -0.000000578 21 6 0.000000161 -0.000001468 -0.000000720 22 6 0.000000245 -0.000000863 -0.000000438 23 6 0.000000883 0.000000247 -0.000000299 24 6 0.000001397 0.000000764 -0.000000175 25 6 0.000001114 0.000000268 -0.000000261 26 6 -0.000000049 0.000000366 0.000000132 27 6 0.000000525 0.000001473 0.000000452 28 6 0.000000452 0.000001828 0.000000720 29 6 0.000000098 0.000001192 0.000000396 30 6 -0.000000410 0.000000088 0.000000176 31 6 -0.000000506 -0.000000309 0.000000090 32 1 -0.000002786 0.000002943 0.000001991 33 1 -0.000002564 0.000000834 0.000001049 34 1 0.000000535 0.000000567 0.000000071 35 1 0.000000111 -0.000001735 -0.000000769 36 1 0.000000048 -0.000003297 -0.000001369 37 1 -0.000000283 -0.000002308 -0.000000869 38 1 0.000000048 -0.000001342 -0.000000518 39 1 0.000001875 0.000001595 0.000000149 40 1 0.000001541 0.000000602 -0.000000183 41 1 0.000000857 0.000002041 0.000000589 42 1 0.000000117 0.000001505 0.000000597 43 1 -0.000000819 -0.000000454 0.000000038 44 1 -0.000001847 -0.000000885 0.000000122 45 1 -0.000001460 -0.000000563 0.000000175 46 1 0.000002254 -0.000000205 -0.000000717 47 1 0.000002268 -0.000001629 -0.000001321 48 1 0.000001957 -0.000000622 -0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000061 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 2.50D-11 DEPred=-8.65D-12 R=-2.89D+00 Trust test=-2.89D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 0 -1 -1 -1 0 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00219 0.00369 0.00466 0.00601 0.00713 Eigenvalues --- 0.00817 0.01011 0.01139 0.01568 0.01670 Eigenvalues --- 0.01801 0.01882 0.01966 0.02044 0.02112 Eigenvalues --- 0.02147 0.02154 0.02167 0.02186 0.02205 Eigenvalues --- 0.02211 0.02215 0.02235 0.02248 0.02261 Eigenvalues --- 0.02268 0.02283 0.02309 0.02423 0.02472 Eigenvalues --- 0.02501 0.03159 0.03595 0.04522 0.04771 Eigenvalues --- 0.05104 0.05363 0.05525 0.05580 0.05630 Eigenvalues --- 0.05686 0.06073 0.06829 0.07175 0.08065 Eigenvalues --- 0.08428 0.08858 0.08961 0.09511 0.12880 Eigenvalues --- 0.14708 0.15507 0.15799 0.15894 0.15952 Eigenvalues --- 0.15978 0.15983 0.15995 0.16005 0.16012 Eigenvalues --- 0.16026 0.16078 0.16403 0.17748 0.18228 Eigenvalues --- 0.19297 0.20583 0.21639 0.21974 0.22236 Eigenvalues --- 0.22683 0.22888 0.23081 0.23645 0.23884 Eigenvalues --- 0.24386 0.24525 0.24725 0.24963 0.25024 Eigenvalues --- 0.25181 0.25320 0.25955 0.26526 0.28575 Eigenvalues --- 0.29349 0.30265 0.30764 0.30955 0.32608 Eigenvalues --- 0.33446 0.34161 0.34508 0.34561 0.34646 Eigenvalues --- 0.34726 0.34907 0.35139 0.35334 0.35460 Eigenvalues --- 0.35489 0.35512 0.35556 0.35597 0.35786 Eigenvalues --- 0.35975 0.36030 0.36173 0.37499 0.38432 Eigenvalues --- 0.38683 0.39595 0.41044 0.42531 0.42942 Eigenvalues --- 0.43592 0.43673 0.45662 0.45805 0.45905 Eigenvalues --- 0.46768 0.47200 0.47535 0.47639 0.48036 Eigenvalues --- 0.48154 0.49778 0.50733 0.52079 0.53487 Eigenvalues --- 0.54123 0.54868 0.56047 0.60348 0.61225 Eigenvalues --- 0.66536 0.69809 1.30226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-8.91441434D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.18779162D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27700 0.00000 0.00000 0.00000 0.00000 3.27700 R2 3.24458 -0.00000 0.00000 -0.00000 -0.00000 3.24458 R3 2.55769 -0.00000 0.00000 -0.00000 -0.00000 2.55769 R4 2.53962 0.00000 0.00000 0.00000 0.00000 2.53962 R5 2.65596 0.00000 0.00000 0.00000 0.00000 2.65596 R6 1.84155 -0.00000 0.00000 -0.00000 -0.00000 1.84154 R7 2.54758 -0.00000 0.00000 -0.00000 -0.00000 2.54758 R8 2.54195 -0.00000 0.00000 -0.00000 -0.00000 2.54195 R9 2.73980 0.00000 0.00000 0.00000 0.00000 2.73980 R10 2.49362 0.00000 0.00000 0.00000 0.00000 2.49362 R11 2.56911 0.00000 0.00000 0.00000 0.00000 2.56911 R12 2.49572 0.00000 0.00000 0.00000 0.00000 2.49572 R13 2.45987 -0.00000 0.00000 -0.00000 -0.00000 2.45987 R14 2.61012 0.00000 0.00000 0.00000 0.00000 2.61012 R15 2.18817 -0.00000 0.00000 -0.00000 -0.00000 2.18817 R16 2.04230 0.00000 0.00000 0.00000 0.00000 2.04230 R17 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04377 R18 2.92933 -0.00000 0.00000 -0.00000 -0.00000 2.92933 R19 2.06208 0.00000 0.00000 0.00000 0.00000 2.06208 R20 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06252 R21 2.94790 0.00000 0.00000 -0.00000 -0.00000 2.94790 R22 2.87991 -0.00000 0.00000 -0.00000 -0.00000 2.87991 R23 2.89996 -0.00000 0.00000 -0.00000 -0.00000 2.89996 R24 2.84718 0.00000 0.00000 0.00000 0.00000 2.84718 R25 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R26 2.06357 -0.00000 0.00000 -0.00000 -0.00000 2.06357 R27 2.06361 0.00000 0.00000 0.00000 0.00000 2.06361 R28 2.06414 -0.00000 0.00000 -0.00000 -0.00000 2.06414 R29 2.58331 -0.00000 0.00000 0.00000 0.00000 2.58331 R30 2.04068 -0.00000 0.00000 -0.00000 -0.00000 2.04068 R31 2.78592 -0.00000 0.00000 -0.00000 -0.00000 2.78592 R32 2.71774 0.00000 0.00000 0.00000 0.00000 2.71774 R33 2.64760 -0.00000 0.00000 -0.00000 -0.00000 2.64760 R34 2.64646 -0.00000 0.00000 -0.00000 -0.00000 2.64646 R35 2.61896 0.00000 0.00000 -0.00000 -0.00000 2.61896 R36 2.04972 -0.00000 0.00000 -0.00000 -0.00000 2.04972 R37 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R38 2.04849 0.00000 0.00000 0.00000 0.00000 2.04849 R39 2.64385 0.00000 0.00000 -0.00000 -0.00000 2.64385 R40 2.62100 0.00000 0.00000 0.00000 0.00000 2.62100 R41 2.04873 0.00000 0.00000 0.00000 0.00000 2.04873 R42 2.04810 -0.00000 0.00000 -0.00000 -0.00000 2.04810 R43 2.63487 0.00000 0.00000 0.00000 0.00000 2.63487 R44 2.63594 -0.00000 0.00000 -0.00000 -0.00000 2.63594 R45 2.61989 -0.00000 0.00000 -0.00000 -0.00000 2.61989 R46 2.04523 -0.00000 0.00000 -0.00000 -0.00000 2.04523 R47 2.61816 0.00000 0.00000 0.00000 0.00000 2.61816 R48 2.62922 0.00000 0.00000 -0.00000 -0.00000 2.62922 R49 2.04713 -0.00000 0.00000 -0.00000 -0.00000 2.04713 R50 2.61682 0.00000 0.00000 0.00000 0.00000 2.61682 R51 2.04769 0.00000 0.00000 0.00000 0.00000 2.04769 A1 1.56245 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.86863 0.00000 0.00000 -0.00000 -0.00000 1.86863 A3 1.91399 0.00000 0.00000 0.00000 0.00000 1.91399 A4 2.11156 -0.00000 0.00000 0.00000 0.00000 2.11156 A5 2.25556 0.00000 0.00000 -0.00000 -0.00000 2.25556 A6 1.79082 0.00000 0.00000 -0.00000 -0.00000 1.79082 A7 1.78717 0.00000 0.00000 0.00000 0.00000 1.78717 A8 1.95439 -0.00000 0.00000 0.00000 0.00000 1.95439 A9 2.00625 -0.00000 0.00000 -0.00000 -0.00000 2.00625 A10 2.12425 0.00000 0.00000 0.00000 0.00000 2.12425 A11 2.15267 0.00000 0.00000 -0.00000 -0.00000 2.15267 A12 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A13 2.14317 0.00000 0.00000 0.00000 0.00000 2.14317 A14 2.21346 -0.00000 0.00000 0.00000 0.00000 2.21346 A15 1.94484 -0.00000 0.00000 -0.00000 -0.00000 1.94484 A16 1.90235 0.00000 0.00000 -0.00000 -0.00000 1.90235 A17 1.85970 0.00000 0.00000 0.00000 0.00000 1.85970 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.91822 -0.00000 0.00000 0.00000 0.00000 1.91822 A20 1.90421 0.00000 0.00000 0.00000 0.00000 1.90421 A21 1.91252 -0.00000 0.00000 0.00000 0.00000 1.91252 A22 1.93155 -0.00000 0.00000 -0.00000 -0.00000 1.93155 A23 1.86732 0.00000 0.00000 0.00000 0.00000 1.86732 A24 1.91955 0.00000 0.00000 0.00000 0.00000 1.91955 A25 1.90672 0.00000 0.00000 -0.00000 -0.00000 1.90672 A26 1.92538 -0.00000 0.00000 0.00000 0.00000 1.92538 A27 1.93812 -0.00000 0.00000 0.00000 0.00000 1.93812 A28 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A29 1.88703 0.00000 0.00000 -0.00000 -0.00000 1.88703 A30 1.91078 -0.00000 0.00000 -0.00000 -0.00000 1.91078 A31 1.90981 0.00000 0.00000 -0.00000 -0.00000 1.90981 A32 1.88991 -0.00000 0.00000 -0.00000 -0.00000 1.88991 A33 1.91764 0.00000 0.00000 0.00000 0.00000 1.91764 A34 1.92417 -0.00000 0.00000 -0.00000 -0.00000 1.92417 A35 1.92873 0.00000 0.00000 0.00000 0.00000 1.92873 A36 1.89983 0.00000 0.00000 0.00000 0.00000 1.89983 A37 1.89910 -0.00000 0.00000 -0.00000 -0.00000 1.89910 A38 1.89382 -0.00000 0.00000 -0.00000 -0.00000 1.89382 A39 1.98792 -0.00000 0.00000 -0.00000 -0.00000 1.98792 A40 2.13706 -0.00000 0.00000 -0.00000 -0.00000 2.13706 A41 2.15802 0.00000 0.00000 0.00000 0.00000 2.15802 A42 1.92599 -0.00000 0.00000 0.00000 0.00000 1.92599 A43 2.10945 0.00000 0.00000 -0.00000 -0.00000 2.10945 A44 2.24750 -0.00000 0.00000 0.00000 0.00000 2.24750 A45 1.99395 0.00000 0.00000 -0.00000 -0.00000 1.99395 A46 2.08482 0.00000 0.00000 0.00000 0.00000 2.08482 A47 2.20434 -0.00000 0.00000 0.00000 0.00000 2.20434 A48 2.11064 -0.00000 0.00000 -0.00000 -0.00000 2.11064 A49 2.09079 0.00000 0.00000 0.00000 0.00000 2.09079 A50 2.08176 0.00000 0.00000 -0.00000 -0.00000 2.08176 A51 2.10522 0.00000 0.00000 0.00000 0.00000 2.10522 A52 2.09821 -0.00000 0.00000 0.00000 0.00000 2.09821 A53 2.07961 -0.00000 0.00000 -0.00000 -0.00000 2.07961 A54 2.08636 -0.00000 0.00000 -0.00000 -0.00000 2.08636 A55 2.10274 0.00000 0.00000 0.00000 0.00000 2.10274 A56 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A57 2.09022 0.00000 0.00000 -0.00000 -0.00000 2.09022 A58 2.09131 0.00000 0.00000 0.00000 0.00000 2.09131 A59 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A60 2.08661 -0.00000 0.00000 0.00000 0.00000 2.08661 A61 2.09371 -0.00000 0.00000 -0.00000 -0.00000 2.09371 A62 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A63 2.10473 0.00000 0.00000 0.00000 0.00000 2.10473 A64 2.08370 -0.00000 0.00000 0.00000 0.00000 2.08370 A65 2.09473 0.00000 0.00000 -0.00000 -0.00000 2.09473 A66 2.10657 0.00000 0.00000 0.00000 0.00000 2.10657 A67 2.12954 -0.00000 0.00000 -0.00000 -0.00000 2.12954 A68 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 A69 2.08792 -0.00000 0.00000 -0.00000 -0.00000 2.08792 A70 2.09492 0.00000 0.00000 0.00000 0.00000 2.09492 A71 2.10034 0.00000 0.00000 -0.00000 -0.00000 2.10034 A72 2.06796 0.00000 0.00000 -0.00000 -0.00000 2.06796 A73 2.07378 -0.00000 0.00000 -0.00000 -0.00000 2.07378 A74 2.14144 0.00000 0.00000 0.00000 0.00000 2.14144 A75 2.06236 -0.00000 0.00000 -0.00000 -0.00000 2.06236 A76 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A77 2.12323 0.00000 0.00000 -0.00000 -0.00000 2.12323 A78 2.07885 0.00000 0.00000 0.00000 0.00000 2.07885 A79 2.12372 -0.00000 0.00000 -0.00000 -0.00000 2.12372 A80 2.08062 -0.00000 0.00000 0.00000 0.00000 2.08062 A81 2.07852 -0.00000 0.00000 -0.00000 -0.00000 2.07852 A82 2.05547 0.00000 0.00000 0.00000 0.00000 2.05547 A83 2.14913 -0.00000 0.00000 -0.00000 -0.00000 2.14913 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14195 0.00000 0.00000 0.00000 0.00000 3.14195 D1 -0.00028 -0.00000 0.00000 -0.00000 -0.00000 -0.00028 D2 3.12095 -0.00000 0.00000 -0.00000 -0.00000 3.12094 D3 0.00718 0.00000 0.00000 -0.00000 -0.00000 0.00718 D4 -3.11260 0.00000 0.00000 -0.00000 -0.00000 -3.11261 D5 1.23712 0.00000 0.00000 -0.00001 -0.00001 1.23711 D6 -0.88268 -0.00000 0.00000 -0.00001 -0.00001 -0.88269 D7 -2.98087 0.00000 0.00000 -0.00001 -0.00001 -2.98088 D8 0.00621 0.00000 0.00000 -0.00000 -0.00000 0.00621 D9 3.08473 0.00000 0.00000 0.00001 0.00001 3.08473 D10 -0.00745 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -1.04211 D48 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D49 -3.13083 -0.00000 0.00000 -0.00000 -0.00000 -3.13083 D50 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 D51 -1.06186 -0.00000 0.00000 -0.00000 -0.00000 -1.06186 D52 -2.12297 0.00000 0.00000 -0.00000 -0.00000 -2.12298 D53 1.05022 0.00000 0.00000 -0.00000 -0.00000 1.05022 D54 1.01285 0.00000 0.00000 0.00000 0.00000 1.01285 D55 3.10672 0.00000 0.00000 0.00000 0.00000 3.10672 D56 -1.08299 0.00000 0.00000 0.00000 0.00000 -1.08299 D57 -1.11987 -0.00000 0.00000 0.00000 0.00000 -1.11987 D58 0.97400 -0.00000 0.00000 0.00000 0.00000 0.97400 D59 3.06747 -0.00000 0.00000 0.00000 0.00000 3.06747 D60 3.09461 0.00000 0.00000 0.00000 0.00000 3.09461 D61 -1.09471 0.00000 0.00000 0.00000 0.00000 -1.09471 D62 0.99877 0.00000 0.00000 0.00000 0.00000 0.99877 D63 2.35106 0.00000 0.00000 0.00002 0.00002 2.35108 D64 -0.81289 0.00000 0.00000 0.00001 0.00001 -0.81288 D65 -1.79297 0.00000 0.00000 0.00002 0.00002 -1.79295 D66 1.32625 0.00000 0.00000 0.00001 0.00001 1.32627 D67 0.28805 0.00000 0.00000 0.00002 0.00002 0.28807 D68 -2.87591 0.00000 0.00000 0.00001 0.00001 -2.87589 D69 -0.01256 -0.00000 0.00000 0.00000 0.00000 -0.01256 D70 -3.14016 -0.00000 0.00000 0.00000 0.00000 -3.14016 D71 3.10501 0.00000 0.00000 0.00000 0.00000 3.10501 D72 -0.02258 0.00000 0.00000 0.00000 0.00000 -0.02258 D73 2.86155 0.00000 0.00000 0.00003 0.00003 2.86158 D74 -0.28121 0.00000 0.00000 0.00003 0.00003 -0.28118 D75 -0.29471 0.00000 0.00000 0.00003 0.00003 -0.29468 D76 2.84573 0.00000 0.00000 0.00003 0.00003 2.84576 D77 3.12910 -0.00000 0.00000 -0.00000 -0.00000 3.12910 D78 -0.03081 0.00000 0.00000 0.00000 0.00000 -0.03081 D79 -0.01134 -0.00000 0.00000 0.00000 0.00000 -0.01134 D80 3.11194 0.00000 0.00000 0.00000 0.00000 3.11194 D81 -3.13253 -0.00000 0.00000 0.00000 0.00000 -3.13253 D82 0.00121 0.00000 0.00000 0.00000 0.00000 0.00121 D83 0.00792 -0.00000 0.00000 -0.00000 -0.00000 0.00792 D84 -3.14153 0.00000 0.00000 -0.00000 -0.00000 -3.14153 D85 0.00694 0.00000 0.00000 -0.00000 -0.00000 0.00694 D86 3.13932 0.00000 0.00000 0.00000 0.00000 3.13932 D87 -3.11653 -0.00000 0.00000 -0.00000 -0.00000 -3.11653 D88 0.01585 -0.00000 0.00000 -0.00000 -0.00000 0.01585 D89 3.13870 -0.00000 0.00000 0.00000 0.00000 3.13870 D90 0.00094 -0.00000 0.00000 0.00000 0.00000 0.00094 D91 0.00628 -0.00000 0.00000 -0.00000 -0.00000 0.00628 D92 -3.13148 -0.00000 0.00000 -0.00000 -0.00000 -3.13148 D93 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D94 0.00305 -0.00000 0.00000 -0.00000 -0.00000 0.00305 D95 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D96 3.14081 -0.00000 0.00000 -0.00000 -0.00000 3.14081 D97 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D98 -3.13388 -0.00000 0.00000 0.00000 0.00000 -3.13388 D99 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D100 0.00418 -0.00000 0.00000 0.00000 0.00000 0.00418 D101 -3.11093 -0.00000 0.00000 -0.00000 -0.00000 -3.11093 D102 0.02603 -0.00000 0.00000 -0.00000 -0.00000 0.02603 D103 0.00052 -0.00000 0.00000 -0.00000 -0.00000 0.00052 D104 3.13748 -0.00000 0.00000 -0.00000 -0.00000 3.13748 D105 -0.01955 0.00000 0.00000 0.00000 0.00000 -0.01955 D106 3.10939 0.00000 0.00000 0.00000 0.00000 3.10939 D107 -3.13057 0.00000 0.00000 0.00000 0.00000 -3.13057 D108 -0.00163 0.00000 0.00000 0.00000 0.00000 -0.00163 D109 3.14030 0.00000 0.00000 -0.00000 -0.00000 3.14030 D110 0.00090 0.00000 0.00000 0.00000 0.00000 0.00090 D111 0.00336 -0.00000 0.00000 -0.00000 -0.00000 0.00336 D112 -3.13604 -0.00000 0.00000 0.00000 0.00000 -3.13604 D113 -3.14064 0.00000 0.00000 0.00000 0.00000 -3.14064 D114 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D115 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D116 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D117 0.00016 -0.00000 0.00000 -0.00000 -0.00000 0.00016 D118 3.14052 -0.00000 0.00000 -0.00000 -0.00000 3.14052 D119 -3.14082 -0.00000 0.00000 0.00000 0.00000 -3.14082 D120 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 3.13040 -0.00000 0.00000 -0.00000 -0.00000 3.13039 D122 0.00130 0.00000 0.00000 -0.00000 -0.00000 0.00130 D123 -0.01000 -0.00000 0.00000 -0.00000 -0.00000 -0.01000 D124 -3.13910 0.00000 0.00000 -0.00000 -0.00000 -3.13910 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.418407D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7341 -DE/DX = 0.0 ! ! R2 R(1,17) 1.717 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3535 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3439 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4055 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9745 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3481 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3451 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4498 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3196 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3595 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3207 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3017 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3812 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1579 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0815 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5501 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0912 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0914 -DE/DX = 0.0 ! ! R21 R(13,14) 1.56 -DE/DX = 0.0 ! ! R22 R(13,26) 1.524 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5346 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5067 -DE/DX = 0.0 ! ! R25 R(14,35) 1.093 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.092 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.367 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0799 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4742 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4382 -DE/DX = 0.0 ! ! R33 R(20,21) 1.401 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4004 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3859 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0847 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4 -DE/DX = 0.0 ! ! R38 R(22,38) 1.084 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3991 -DE/DX = 0.0 ! ! R40 R(24,25) 1.387 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0841 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0838 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3943 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3949 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0823 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3855 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3913 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0833 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3848 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0836 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5219 -DE/DX = 0.0 ! ! A2 A(13,4,34) 107.0645 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.6637 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9835 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.234 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.6063 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3972 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9784 -DE/DX = 0.0 ! ! A9 A(6,10,7) 114.9495 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.7103 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.339 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.3818 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.7944 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.8217 -DE/DX = 0.0 ! ! A15 A(5,12,13) 111.4309 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.9966 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.5531 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7377 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.9057 -DE/DX = 0.0 ! ! A20 A(44,12,45) 109.1033 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.5792 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.6696 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9898 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.9822 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.2467 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.316 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.0459 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.4296 -DE/DX = 0.0 ! ! A29 A(13,14,35) 108.1189 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4799 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.4242 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2837 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.8727 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2467 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5083 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.8524 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.8102 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5077 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8993 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4444 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.6453 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.351 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.8627 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7723 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.2447 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4512 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2993 -DE/DX = 0.0 ! ! A48 A(18,20,21) 120.9306 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.7935 -DE/DX = 0.0 ! ! A50 A(21,20,25) 119.2758 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.6201 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2187 -DE/DX = 0.0 ! ! A53 A(22,21,37) 119.153 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.5396 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.4783 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.98 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.7608 -DE/DX = 0.0 ! ! A58 A(19,23,24) 119.8233 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.4155 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.554 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9607 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.4849 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.5921 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.387 -DE/DX = 0.0 ! ! A65 A(24,25,40) 120.0194 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6978 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.0136 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.2651 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.6291 -DE/DX = 0.0 ! ! A70 A(26,27,41) 120.0298 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3405 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4856 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8186 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6957 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1645 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.1836 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.6519 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1094 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.68 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2106 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.0904 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7698 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.136 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9969 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0207 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) -0.0161 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.8168 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.4111 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3392 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.881 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.5744 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.792 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3558 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.7422 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4266 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.9271 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.4264 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.0731 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -90.0663 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.4248 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 29.8175 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 85.5391 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -36.9698 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -154.5772 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1824 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.4295 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0618 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6666 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.2892 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.7647 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.384 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.2009 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7208 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9784 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.3227 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 176.191 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -62.5929 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.8249 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -62.3068 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.9093 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -63.559 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 58.3093 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 179.5254 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.8628 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 63.7798 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -177.9176 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -179.0802 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -57.4376 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 60.8651 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.3464 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -178.011 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -59.7083 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -1.1941 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.3833 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 117.3493 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.8399 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -121.6376 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1732 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.0323 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.0022 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.0506 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.1639 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 55.806 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 175.7532 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.3082 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.722 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2252 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 134.7071 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5746 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -102.7287 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 75.9895 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 16.5053 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.7765 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.7198 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9177 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9042 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2936 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 163.9563 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -16.1102 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.8836 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.0499 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2841 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7653 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6497 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3009 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4806 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0691 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.454 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) -179.9963 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3978 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8697 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5639 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.908 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8345 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0538 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3599 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4208 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9731 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1745 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2464 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9551 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.011 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5579 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7864 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2396 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -178.2429 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 1.4915 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0298 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7642 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -1.1199 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.1552 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.3682 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) -0.0932 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9259 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0515 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1923 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.6821 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9452 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0201 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) -0.0712 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.8941 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0089 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.9384 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9558 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.0263 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.3584 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.0743 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.5729 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.963047 7.947542 6.664976 2 9 0 -2.011437 10.803160 2.889710 3 9 0 2.350526 9.529335 -0.057316 4 8 0 1.107024 8.410690 4.442316 5 7 0 1.134131 11.170777 5.057475 6 7 0 2.182753 10.901529 5.860797 7 7 0 2.701589 12.555786 4.412616 8 7 0 -0.483076 7.355947 6.490679 9 7 0 3.712701 4.224890 12.039292 10 6 0 3.095453 11.756199 5.439166 11 6 0 1.462061 12.153110 4.199050 12 6 0 -0.086761 10.392974 5.137944 13 6 0 -0.044987 9.172825 4.182740 14 6 0 -1.330250 8.307986 4.366147 15 6 0 -1.303596 7.079404 3.446992 16 6 0 -1.463265 7.860869 5.798777 17 6 0 -2.194695 7.255983 8.035859 18 6 0 -0.876003 7.013151 7.769685 19 6 0 2.938082 4.698197 11.320443 20 6 0 0.107470 6.424419 8.696816 21 6 0 -0.142986 6.371983 10.074298 22 6 0 0.779610 5.803766 10.938390 23 6 0 1.975764 5.285694 10.427635 24 6 0 2.242391 5.340172 9.055294 25 6 0 1.310160 5.907478 8.199258 26 6 0 0.061125 9.664453 2.744143 27 6 0 1.175343 9.353117 1.965873 28 6 0 1.265916 9.842405 0.671862 29 6 0 0.286742 10.640929 0.103435 30 6 0 -0.829753 10.957567 0.870870 31 6 0 -0.920160 10.467490 2.162849 32 1 0 4.075906 11.809006 5.890738 33 1 0 0.774330 12.537254 3.458015 34 1 0 0.973661 7.975167 5.303822 35 1 0 -2.195495 8.928286 4.118791 36 1 0 -2.751207 7.051496 8.938421 37 1 0 -1.057072 6.792543 10.479360 38 1 0 0.584409 5.766306 12.004025 39 1 0 3.171370 4.937400 8.667824 40 1 0 1.505790 5.947162 7.133992 41 1 0 1.965636 8.736293 2.373691 42 1 0 0.400121 11.002530 -0.911411 43 1 0 -1.629011 11.578383 0.483639 44 1 0 -0.935051 11.038173 4.903731 45 1 0 -0.171284 10.052961 6.171622 46 1 0 -0.415678 6.478951 3.655584 47 1 0 -2.191472 6.465237 3.611226 48 1 0 -1.283137 7.386036 2.398819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.828328 0.000000 3 F 8.713514 5.416116 0.000000 4 O 4.660493 4.226027 4.800454 0.000000 5 N 5.455289 3.837831 5.507725 2.827939 0.000000 6 N 5.987654 5.140843 6.077428 3.061627 1.348120 7 N 7.641802 5.253909 5.409524 4.441322 2.188839 8 N 2.555507 5.214034 7.458496 2.799409 4.384332 9 N 9.343822 12.639393 13.278576 9.056738 10.180380 10 C 7.260434 5.786911 5.977053 4.017461 2.082112 11 C 6.584009 3.949927 5.078407 3.767086 1.345142 12 C 4.072467 2.987840 5.803186 2.416293 1.449838 13 C 4.022175 2.863013 4.882996 1.405475 2.479374 14 C 2.842633 2.978217 5.882756 2.440626 3.840141 15 C 3.723286 3.831183 5.624495 2.928153 5.027475 16 C 1.734116 4.173756 7.184887 2.957816 4.272176 17 C 1.716956 6.252911 9.556497 5.014802 5.939484 18 C 2.539531 6.282319 8.831965 4.117875 5.355612 19 C 8.188708 11.525866 12.374915 8.027702 9.185494 20 C 3.984514 7.575330 9.555450 4.800536 6.068505 21 C 4.696659 8.645505 10.901196 6.118666 7.058893 22 C 6.071681 9.877506 11.715510 7.007297 7.969671 23 C 6.755360 10.156797 11.317382 6.807668 8.011315 24 C 6.293535 9.271123 10.029977 5.656563 7.155890 25 C 4.977567 7.949340 9.075859 4.519065 6.132219 26 C 5.240834 2.369252 3.620467 2.355763 2.961732 27 C 6.417436 3.621003 2.346359 2.650586 3.586585 28 C 7.575754 4.072216 1.343909 4.036258 4.584271 29 C 7.801877 3.615422 2.349614 4.946991 5.053842 30 C 6.868978 2.344340 3.607707 4.795093 4.629250 31 C 5.549114 1.353472 4.062838 3.679113 3.618506 32 H 8.065805 6.861023 6.599484 4.739276 3.123412 33 H 6.731868 3.330247 4.887691 4.255358 2.134242 34 H 4.165474 4.768259 5.749173 0.974504 3.209107 35 H 2.834440 2.249372 6.202212 3.358453 4.122658 36 H 2.452820 7.156057 10.634408 6.078512 6.864843 37 H 4.417724 8.637051 11.407160 6.614197 7.305282 38 H 6.771091 10.732150 12.757566 8.027785 8.818450 39 H 7.120634 9.729092 9.893822 5.846382 7.485984 40 H 4.918537 7.346124 8.078394 3.670572 5.633490 41 H 6.582489 4.511688 2.585895 2.263281 3.717635 42 H 8.834336 4.505982 2.589182 5.989970 6.016201 43 H 7.291885 2.556638 4.508652 5.761188 5.359205 44 H 4.094723 2.295674 6.138696 3.359559 2.079119 45 H 3.531307 3.836654 6.740429 2.705850 2.048157 46 H 4.207409 4.672451 5.544578 2.582476 5.136189 47 H 3.481083 4.401202 6.593682 3.918618 5.940823 48 H 4.619251 3.528191 4.881581 3.307365 5.218803 6 7 8 9 10 6 N 0.000000 7 N 2.258979 0.000000 8 N 4.480463 6.441954 0.000000 9 N 9.224535 11.339857 7.628575 0.000000 10 C 1.319566 1.359512 5.768342 10.033109 0.000000 11 C 2.201648 1.320678 5.661086 11.375036 2.088874 12 C 2.435536 3.602604 3.348207 10.005487 3.474997 13 C 3.281329 4.363594 2.969774 10.016371 4.256148 14 C 4.615369 5.856765 2.477443 10.048890 5.712127 15 C 5.708741 6.853080 3.164453 10.350802 6.722559 16 C 4.747937 6.427262 1.301709 8.885662 6.007064 17 C 6.097782 8.073995 2.308075 7.753214 7.414878 18 C 5.302766 7.402019 1.381215 6.860040 6.610619 19 C 8.298167 10.464975 6.488033 1.157928 9.188557 20 C 5.691600 7.916911 2.466481 5.385886 6.925908 21 C 6.609042 8.853568 3.731778 4.830893 7.807798 22 C 7.330616 9.584857 4.877065 3.508256 8.428288 23 C 7.241302 9.463694 5.082466 2.596092 8.246573 24 C 6.413818 8.592462 4.250738 3.508548 7.414142 25 C 5.583042 7.776550 2.869320 4.832098 6.709167 26 C 3.968022 4.256249 4.434174 11.372012 4.565709 27 C 4.310788 4.309649 5.216600 11.584933 4.639547 28 C 5.374698 4.839094 6.565066 12.913624 5.453164 29 C 6.067124 5.297849 7.223616 13.977390 6.132105 30 C 5.829040 5.250586 6.683869 13.809289 6.075721 31 C 4.846780 4.747579 5.348164 12.568913 5.340429 32 H 2.099629 2.152039 6.401092 9.770130 1.080738 33 H 3.229956 2.150799 6.133846 12.303160 3.150019 34 H 3.214922 4.976149 1.978421 8.181288 4.337802 35 H 5.108554 6.101355 3.321217 10.943630 6.142851 36 H 6.974129 8.972910 3.350902 7.706310 8.280244 37 H 6.979352 9.173216 4.068964 5.637106 8.202737 38 H 8.164831 10.402354 5.836391 3.487609 9.234800 39 H 6.665403 8.738838 4.893292 3.488195 7.544933 40 H 5.159947 7.246360 2.520737 5.647888 6.256546 41 H 4.110389 4.391739 4.985092 10.808739 4.448984 42 H 7.003626 6.004550 8.298707 14.987671 6.939932 43 H 6.625821 5.928430 7.431465 14.701730 6.849046 44 H 3.264253 3.971082 4.035031 10.905900 4.128827 45 H 2.521541 4.196622 2.733660 9.136810 3.756206 46 H 5.583368 6.871563 2.968406 9.613057 6.584721 47 H 6.623828 7.853602 3.464568 10.531415 7.699819 48 H 6.029624 6.830793 4.169451 11.308844 6.893046 11 12 13 14 15 11 C 0.000000 12 C 2.525559 0.000000 13 C 3.339694 1.550136 0.000000 14 C 4.754987 2.547374 1.559963 0.000000 15 C 5.827259 3.914046 2.551046 1.534591 0.000000 16 C 5.435070 2.956859 2.518793 1.506664 2.483360 17 C 7.216288 4.762563 4.810619 3.914175 4.677920 18 C 6.680955 4.355705 4.268601 3.669743 4.344295 19 C 10.414826 8.933278 8.936879 8.922526 9.254902 20 C 7.408287 5.334109 5.287141 4.936554 5.475469 21 C 8.397389 6.367034 6.524169 6.143346 6.765253 22 C 9.284320 7.446918 7.594032 7.342820 7.879596 23 C 9.285503 7.636697 7.628364 7.536950 7.918394 24 C 8.402865 6.804512 6.607807 6.599984 6.859446 25 C 7.418400 5.607379 5.350826 5.237074 5.548798 26 C 3.205119 2.506571 1.523982 2.531171 3.006484 27 C 3.592944 3.568787 2.536968 3.623756 3.675408 28 C 4.221242 4.698803 3.806976 4.768885 4.683793 29 C 4.521297 5.054431 4.348115 5.121328 5.137413 30 C 4.214086 4.367920 3.843129 4.414491 4.679859 31 C 3.558428 3.090518 2.553829 3.112258 3.643511 32 H 3.132475 4.460901 5.181551 6.618764 7.568360 33 H 1.081515 2.856847 3.537780 4.810475 5.840037 34 H 4.349053 2.645336 1.931024 2.509583 3.071824 35 H 4.876848 2.762380 2.165311 1.092980 2.159899 36 H 8.138779 5.719123 5.868575 4.950109 5.679097 37 H 8.632729 6.514241 6.807164 6.304171 7.042532 38 H 10.123199 8.306599 8.554123 8.274251 8.860677 39 H 8.657837 7.269027 6.956994 7.080245 7.202124 40 H 6.865099 5.126955 4.638934 4.612763 4.771644 41 H 3.906426 3.820736 2.739676 3.875073 3.819048 42 H 5.344938 6.099451 5.431050 6.173116 6.106492 43 H 4.867168 5.044431 4.688196 5.085137 5.397052 44 H 2.736020 1.091208 2.188964 2.810534 4.234356 45 H 3.312021 1.091441 2.178588 2.765481 4.189008 46 H 6.001445 4.198232 2.769885 2.164881 1.091995 47 H 6.785701 4.710392 3.502150 2.169638 1.092015 48 H 5.788086 4.239787 2.812117 2.173152 1.092295 16 17 18 19 20 16 C 0.000000 17 C 2.430105 0.000000 18 C 2.224406 1.367028 0.000000 19 C 7.737128 6.608794 5.702117 0.000000 20 C 3.595724 2.535414 1.474244 4.227958 0.000000 21 C 4.715931 3.024269 2.501930 3.721212 1.401048 22 C 5.973088 4.402284 3.774169 2.455046 2.421081 23 C 6.315439 5.195706 4.263963 1.438164 2.789794 24 C 5.539919 4.939364 3.765107 2.454999 2.421154 25 C 4.155711 3.758879 2.487238 3.722135 1.400448 26 C 3.861020 6.236322 5.758792 10.319569 6.777484 27 C 4.886738 7.252576 6.585415 10.596391 7.417764 28 C 6.136788 8.537790 7.935464 11.943672 8.799120 29 C 6.574814 8.974338 8.560615 12.967920 9.573782 30 C 5.854497 8.179355 7.946962 12.750289 9.092483 31 C 4.506596 6.813990 6.585667 11.490531 7.752107 32 H 6.802842 8.040647 7.145073 9.018866 7.253712 33 H 5.688108 7.593654 7.199293 11.311517 8.078149 34 H 2.489308 4.244965 3.229119 7.127216 3.829819 35 H 2.120823 4.259110 4.328721 9.803625 5.703622 36 H 3.488731 1.079879 2.209933 6.601519 2.936602 37 H 4.818109 2.734897 2.724664 4.588568 2.160818 38 H 6.861870 5.068421 4.649415 2.673559 3.405615 39 H 6.185301 5.879614 4.636445 2.673580 3.405811 40 H 3.776290 4.027402 2.685773 4.597580 2.150696 41 H 4.924931 7.180516 6.337261 9.863886 6.984229 42 H 7.639951 10.041081 9.638727 13.993002 10.647195 43 H 6.488302 8.720044 8.631039 13.624669 9.850634 44 H 3.342959 5.069703 4.941456 9.816856 6.063091 45 H 2.571672 3.923348 3.505835 8.053075 4.429517 46 H 2.756885 4.791189 4.174098 8.553880 5.068598 47 H 2.695079 4.494737 4.395844 9.426918 5.581221 48 H 3.437677 5.711748 5.399166 10.229298 6.520986 21 22 23 24 25 21 C 0.000000 22 C 1.385896 0.000000 23 C 2.407067 1.400019 0.000000 24 C 2.791600 2.429136 1.399064 0.000000 25 C 2.417266 2.791967 2.407345 1.386971 0.000000 26 C 8.038234 9.086628 9.048504 7.955373 6.740418 27 C 8.739091 9.657150 9.422634 8.215973 7.123601 28 C 10.121000 11.043038 10.790858 9.565853 8.493957 29 C 10.854800 11.875913 11.752466 10.585763 9.433732 30 C 10.305451 11.423951 11.461799 10.391246 9.153573 31 C 8.942494 10.082145 10.175661 9.154066 7.887095 32 H 8.053722 8.509245 8.218736 7.431151 6.914235 33 H 9.089953 10.064586 10.129372 9.234865 8.168258 34 H 5.155051 6.041605 5.872899 4.756724 3.573810 35 H 6.798201 8.069746 8.394605 7.545758 6.169693 36 H 2.924854 4.245394 5.261185 5.279992 4.283671 37 H 1.084665 2.135834 3.386940 3.876055 3.403820 38 H 2.149370 1.084013 2.156817 3.409620 3.875938 39 H 3.875714 3.409777 2.155857 1.084140 2.150514 40 H 3.397696 3.875738 3.392123 2.145325 1.083807 41 H 8.326800 9.130193 8.762006 7.500270 6.509153 42 H 11.934100 12.945614 12.796047 11.609972 10.478168 43 H 11.013429 12.183984 12.307534 11.286111 10.016420 44 H 7.009669 8.170446 8.489840 7.732971 6.498115 45 H 5.364819 6.456154 6.741683 6.029243 4.846753 46 H 6.425395 7.411062 7.280353 6.125277 4.893881 47 H 6.780582 7.934242 8.075927 7.110751 5.798496 48 H 7.825677 8.926520 8.915927 7.805355 6.523528 26 27 28 29 30 26 C 0.000000 27 C 1.394315 0.000000 28 C 2.403650 1.386388 0.000000 29 C 2.824490 2.432436 1.385472 0.000000 30 C 2.444372 2.791720 2.382230 1.391322 0.000000 31 C 1.394880 2.381546 2.718953 2.393299 1.384759 32 H 5.533411 5.463444 6.245016 7.015344 7.070326 33 H 3.044874 3.539213 3.907239 3.884198 3.429550 34 H 3.199745 3.616811 5.002703 5.884061 5.638978 35 H 2.742980 4.022199 4.969739 5.021726 4.065984 36 H 7.287376 8.326565 9.605334 10.008503 9.167047 37 H 8.326573 9.166225 10.530192 11.147903 10.474835 38 H 10.060556 10.676090 12.062211 12.863693 12.365119 39 H 8.191987 8.270358 9.572107 10.686444 10.632210 40 H 5.930944 6.198321 7.549144 8.540858 8.353779 41 H 2.150785 1.082290 2.146931 3.405934 3.873852 42 H 3.907485 3.405920 2.145284 1.083292 2.165903 43 H 3.410214 3.874690 3.380777 2.166445 1.083593 44 H 2.746505 3.990512 4.917604 4.969247 4.035040 45 H 3.457249 4.471187 5.688343 6.113787 5.417552 46 H 3.347460 3.694225 4.800331 5.516631 5.289999 47 H 4.007619 4.731012 5.656736 5.990204 5.435518 48 H 2.667859 3.178202 3.938756 4.281079 3.911012 31 32 33 34 35 31 C 0.000000 32 H 6.376324 0.000000 33 H 2.971982 4.165201 0.000000 34 H 4.434404 4.966560 4.925381 0.000000 35 H 2.796665 7.125224 4.720290 3.515150 0.000000 36 H 7.805775 8.861814 8.518087 5.285652 5.201921 37 H 9.093313 8.518674 9.255000 5.684072 6.805457 38 H 11.009705 9.277772 10.904866 7.065642 8.938842 39 H 9.467693 7.466549 9.520803 5.037307 8.088517 40 H 7.143589 6.520152 7.581369 2.783072 5.628326 41 H 3.371842 5.124883 4.128229 3.185748 4.516331 42 H 3.388286 7.773740 4.646212 6.937074 6.028486 43 H 2.134549 7.863586 3.942384 6.556770 4.534121 44 H 2.799702 5.165081 2.694312 3.631151 2.580014 45 H 4.099136 4.604478 3.798626 2.526105 3.094583 46 H 4.288496 7.319817 6.177231 2.624045 3.062932 47 H 4.442078 8.545880 6.759352 3.893948 2.514806 48 H 3.111718 7.776599 5.647133 3.725486 2.483794 36 37 38 39 40 36 H 0.000000 37 H 2.304700 0.000000 38 H 4.709137 2.464188 0.000000 39 H 6.294406 4.960135 4.302289 0.000000 40 H 4.753687 4.298188 4.959725 2.479197 0.000000 41 H 8.257289 8.866611 10.172116 7.449932 5.536350 42 H 11.070714 12.230988 13.937736 11.671648 9.565969 43 H 9.655846 11.097108 13.091935 11.581330 9.260930 44 H 5.955732 7.009130 8.973044 8.261387 6.070434 45 H 4.829075 5.474628 7.277596 6.601009 4.538317 46 H 5.804384 6.861024 8.438276 6.353412 4.009260 47 H 5.388507 6.968877 8.867530 7.527519 5.133033 48 H 6.710703 8.105460 9.918227 8.070866 5.680699 41 42 43 44 45 41 H 0.000000 42 H 4.287023 0.000000 43 H 4.956940 2.528862 0.000000 44 H 4.484834 5.966558 4.506730 0.000000 45 H 4.552398 7.169208 6.066715 1.778070 0.000000 46 H 3.522711 6.479640 6.126795 4.755431 4.377639 47 H 4.895991 6.910689 6.020168 4.915374 4.848562 48 H 3.518287 5.183629 4.622046 4.442280 4.752131 46 47 48 46 H 0.000000 47 H 1.776401 0.000000 48 H 1.776160 1.772815 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2358972 0.0722493 0.0650742 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97369 -25.28182 -25.26912 -19.64520 -14.85504 Alpha occ. eigenvalues -- -14.79093 -14.78602 -14.77496 -14.75680 -10.64733 Alpha occ. eigenvalues -- -10.64311 -10.63697 -10.63670 -10.61882 -10.60617 Alpha occ. eigenvalues -- -10.60236 -10.60208 -10.60182 -10.59672 -10.59518 Alpha occ. eigenvalues -- -10.58805 -10.58247 -10.58183 -10.58018 -10.57968 Alpha occ. eigenvalues -- -10.57341 -10.57270 -10.57084 -10.57005 -10.56821 Alpha occ. eigenvalues -- -10.54587 -8.31994 -6.23962 -6.23737 -6.23558 Alpha occ. eigenvalues -- -1.37801 -1.36872 -1.20336 -1.16303 -1.09722 Alpha occ. eigenvalues -- -1.02598 -1.01542 -0.98822 -0.98734 -0.95180 Alpha occ. eigenvalues -- -0.93022 -0.91151 -0.90155 -0.87709 -0.86623 Alpha occ. eigenvalues -- -0.85863 -0.83949 -0.82650 -0.76738 -0.74869 Alpha occ. eigenvalues -- -0.73263 -0.72482 -0.71494 -0.71257 -0.69361 Alpha occ. eigenvalues -- -0.68025 -0.67383 -0.64370 -0.64070 -0.62862 Alpha occ. eigenvalues -- -0.62081 -0.61803 -0.60270 -0.59679 -0.58127 Alpha occ. eigenvalues -- -0.57553 -0.56854 -0.56247 -0.55290 -0.54360 Alpha occ. eigenvalues -- -0.53649 -0.53312 -0.52962 -0.52287 -0.51643 Alpha occ. eigenvalues -- -0.50763 -0.50664 -0.50425 -0.49473 -0.49288 Alpha occ. eigenvalues -- -0.48580 -0.47839 -0.47395 -0.47045 -0.46427 Alpha occ. eigenvalues -- -0.45441 -0.45090 -0.44409 -0.43830 -0.43343 Alpha occ. eigenvalues -- -0.43003 -0.42457 -0.42194 -0.41274 -0.40910 Alpha occ. eigenvalues -- -0.40570 -0.40272 -0.37282 -0.35859 -0.35549 Alpha occ. eigenvalues -- -0.35405 -0.35055 -0.34456 -0.32770 -0.32270 Alpha occ. eigenvalues -- -0.31948 -0.29994 -0.28371 Alpha virt. eigenvalues -- -0.03497 -0.00011 0.00920 0.01725 0.03008 Alpha virt. eigenvalues -- 0.04794 0.05060 0.07444 0.07711 0.09791 Alpha virt. eigenvalues -- 0.11819 0.12674 0.13677 0.14281 0.14656 Alpha virt. eigenvalues -- 0.15584 0.16430 0.16941 0.17268 0.17932 Alpha virt. eigenvalues -- 0.18856 0.19137 0.19752 0.19928 0.20734 Alpha virt. eigenvalues -- 0.21005 0.21238 0.21894 0.22020 0.22384 Alpha virt. eigenvalues -- 0.22596 0.23297 0.23807 0.24383 0.25198 Alpha virt. eigenvalues -- 0.26197 0.26787 0.27160 0.27966 0.28512 Alpha virt. eigenvalues -- 0.28838 0.29880 0.30425 0.31054 0.32183 Alpha virt. eigenvalues -- 0.32667 0.33375 0.34117 0.34351 0.35820 Alpha virt. eigenvalues -- 0.36532 0.36743 0.38008 0.38825 0.40250 Alpha virt. eigenvalues -- 0.40780 0.42605 0.43234 0.43956 0.44675 Alpha virt. eigenvalues -- 0.47751 0.47833 0.48944 0.50303 0.51892 Alpha virt. eigenvalues -- 0.52953 0.53445 0.54021 0.54587 0.55431 Alpha virt. eigenvalues -- 0.55916 0.56828 0.57087 0.57185 0.57894 Alpha virt. eigenvalues -- 0.58386 0.58969 0.59232 0.60169 0.60726 Alpha virt. eigenvalues -- 0.60804 0.61642 0.61884 0.62308 0.62802 Alpha virt. eigenvalues -- 0.62810 0.63161 0.63373 0.63931 0.64259 Alpha virt. eigenvalues -- 0.64665 0.65004 0.65318 0.66237 0.66887 Alpha virt. eigenvalues -- 0.67816 0.68192 0.69475 0.69741 0.69924 Alpha virt. eigenvalues -- 0.70283 0.71065 0.71629 0.72478 0.73456 Alpha virt. eigenvalues -- 0.74393 0.74605 0.75027 0.75942 0.77191 Alpha virt. eigenvalues -- 0.77276 0.78074 0.78518 0.79793 0.81135 Alpha virt. eigenvalues -- 0.81329 0.81934 0.82580 0.82951 0.83276 Alpha virt. eigenvalues -- 0.83711 0.83974 0.84345 0.85097 0.85732 Alpha virt. eigenvalues -- 0.86452 0.86887 0.87063 0.87540 0.88478 Alpha virt. eigenvalues -- 0.88839 0.89064 0.89485 0.90020 0.90740 Alpha virt. eigenvalues -- 0.91275 0.91616 0.92155 0.92673 0.92889 Alpha virt. eigenvalues -- 0.93463 0.94050 0.94657 0.95258 0.95989 Alpha virt. eigenvalues -- 0.96797 0.97016 0.97942 0.98686 0.98985 Alpha virt. eigenvalues -- 0.99867 1.00538 1.00637 1.02248 1.03386 Alpha virt. eigenvalues -- 1.04317 1.04878 1.05753 1.06145 1.06578 Alpha virt. eigenvalues -- 1.07878 1.09675 1.10488 1.13241 1.14289 Alpha virt. eigenvalues -- 1.14389 1.14879 1.15637 1.16440 1.17202 Alpha virt. eigenvalues -- 1.17953 1.19418 1.20113 1.21482 1.21750 Alpha virt. eigenvalues -- 1.23197 1.24019 1.24959 1.25387 1.27031 Alpha virt. eigenvalues -- 1.28318 1.29044 1.29453 1.30832 1.31373 Alpha virt. eigenvalues -- 1.32251 1.32690 1.34643 1.35263 1.36503 Alpha virt. eigenvalues -- 1.37352 1.38259 1.38973 1.40144 1.40742 Alpha virt. eigenvalues -- 1.41688 1.41881 1.42581 1.43230 1.43490 Alpha virt. eigenvalues -- 1.43747 1.44157 1.44860 1.45121 1.46679 Alpha virt. eigenvalues -- 1.47145 1.47679 1.48868 1.49924 1.51144 Alpha virt. eigenvalues -- 1.51286 1.52521 1.54485 1.54863 1.55574 Alpha virt. eigenvalues -- 1.55813 1.56394 1.56769 1.58198 1.59187 Alpha virt. eigenvalues -- 1.59422 1.61564 1.63294 1.63926 1.66552 Alpha virt. eigenvalues -- 1.68079 1.70457 1.70675 1.71778 1.73594 Alpha virt. eigenvalues -- 1.74182 1.77192 1.79542 1.79653 1.79978 Alpha virt. eigenvalues -- 1.80596 1.81504 1.81946 1.83356 1.84173 Alpha virt. eigenvalues -- 1.84623 1.85180 1.86180 1.87288 1.87827 Alpha virt. eigenvalues -- 1.87890 1.89139 1.89472 1.90020 1.90455 Alpha virt. eigenvalues -- 1.91457 1.91792 1.92711 1.94331 1.94922 Alpha virt. eigenvalues -- 1.96246 1.96580 1.96987 1.97726 1.97804 Alpha virt. eigenvalues -- 1.98182 1.98632 1.99322 1.99876 2.00564 Alpha virt. eigenvalues -- 2.00940 2.00951 2.01776 2.02268 2.02914 Alpha virt. eigenvalues -- 2.04653 2.05244 2.05752 2.06970 2.08817 Alpha virt. eigenvalues -- 2.09370 2.09811 2.10591 2.11134 2.11739 Alpha virt. eigenvalues -- 2.13107 2.13801 2.14061 2.14967 2.15278 Alpha virt. eigenvalues -- 2.15793 2.17398 2.18658 2.19093 2.20431 Alpha virt. eigenvalues -- 2.20648 2.22105 2.24190 2.25722 2.26284 Alpha virt. eigenvalues -- 2.26517 2.27450 2.28368 2.29604 2.30300 Alpha virt. eigenvalues -- 2.30891 2.31361 2.31682 2.32390 2.33284 Alpha virt. eigenvalues -- 2.33430 2.35195 2.35469 2.36132 2.36649 Alpha virt. eigenvalues -- 2.37852 2.38455 2.38882 2.39640 2.40422 Alpha virt. eigenvalues -- 2.41886 2.42432 2.43006 2.43205 2.44171 Alpha virt. eigenvalues -- 2.44806 2.46218 2.46979 2.47253 2.48379 Alpha virt. eigenvalues -- 2.50008 2.51066 2.51635 2.51856 2.52735 Alpha virt. eigenvalues -- 2.53542 2.53930 2.54751 2.55484 2.56442 Alpha virt. eigenvalues -- 2.57806 2.58943 2.60097 2.60502 2.60671 Alpha virt. eigenvalues -- 2.61414 2.61869 2.64062 2.64677 2.65255 Alpha virt. eigenvalues -- 2.66164 2.66508 2.67052 2.67570 2.67757 Alpha virt. eigenvalues -- 2.68576 2.70189 2.70491 2.71800 2.72167 Alpha virt. eigenvalues -- 2.73874 2.74767 2.76329 2.77371 2.77551 Alpha virt. eigenvalues -- 2.78971 2.79357 2.81527 2.82974 2.84494 Alpha virt. eigenvalues -- 2.85124 2.85579 2.86068 2.87738 2.89133 Alpha virt. eigenvalues -- 2.90694 2.92125 2.92667 2.94255 2.95743 Alpha virt. eigenvalues -- 2.97283 2.98053 3.03067 3.04238 3.05231 Alpha virt. eigenvalues -- 3.06940 3.07551 3.08940 3.11396 3.14132 Alpha virt. eigenvalues -- 3.17220 3.17500 3.18660 3.19440 3.21334 Alpha virt. eigenvalues -- 3.22260 3.23879 3.26177 3.28712 3.31951 Alpha virt. eigenvalues -- 3.35228 3.36122 3.37406 3.38778 3.44774 Alpha virt. eigenvalues -- 3.45649 3.46847 3.47604 3.48944 3.50533 Alpha virt. eigenvalues -- 3.50644 3.57501 3.58423 3.78026 3.78817 Alpha virt. eigenvalues -- 3.82536 4.00210 4.04639 4.06675 4.07789 Alpha virt. eigenvalues -- 4.11026 4.12947 4.14133 4.16606 4.17160 Alpha virt. eigenvalues -- 4.19631 4.23680 4.26959 4.27830 4.32052 Alpha virt. eigenvalues -- 4.35006 4.40281 4.41718 4.43490 4.45064 Alpha virt. eigenvalues -- 4.46829 4.48165 4.53996 4.64467 4.65297 Alpha virt. eigenvalues -- 4.69893 4.76441 4.87598 4.91400 5.32340 Alpha virt. eigenvalues -- 5.79760 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.258879 -0.000071 0.000000 -0.000339 -0.000011 -0.000002 2 F -0.000071 9.110091 0.000000 0.000018 -0.000095 -0.000001 3 F 0.000000 0.000000 9.107440 0.000000 -0.000000 -0.000000 4 O -0.000339 0.000018 0.000000 8.269227 -0.003685 0.003093 5 N -0.000011 -0.000095 -0.000000 -0.003685 6.766820 0.288573 6 N -0.000002 -0.000001 -0.000000 0.003093 0.288573 6.790668 7 N -0.000000 -0.000000 0.000000 -0.000049 -0.084746 -0.072905 8 N -0.086787 -0.000000 0.000000 -0.017596 0.000011 -0.000035 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000370 -0.126047 0.483639 11 C 0.000000 -0.000006 -0.000001 0.000655 0.382337 -0.111417 12 C 0.001533 -0.006457 0.000000 -0.061538 0.240580 -0.051717 13 C 0.001277 0.003096 -0.000031 0.233262 -0.056703 -0.002453 14 C -0.056503 -0.008240 0.000000 -0.050089 0.004058 -0.000002 15 C 0.000363 -0.000062 -0.000000 -0.005628 -0.000101 0.000000 16 C 0.336280 0.000274 -0.000000 -0.008210 0.000089 -0.000032 17 C 0.319032 -0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.078844 0.000000 0.000000 0.000389 -0.000001 -0.000004 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003940 -0.000000 -0.000000 0.000078 -0.000000 -0.000002 21 C 0.000237 -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 0.000032 -0.000000 -0.000000 -0.000096 0.000000 0.000002 26 C -0.000204 -0.064477 0.003444 -0.055610 -0.005708 -0.000048 27 C 0.000003 0.002721 -0.040095 -0.008646 0.000647 0.000040 28 C 0.000000 -0.000027 0.283130 0.000680 -0.000007 0.000002 29 C 0.000000 0.002766 -0.044487 -0.000008 0.000023 0.000000 30 C -0.000001 -0.044169 0.003182 -0.000054 0.000005 0.000001 31 C -0.000026 0.280138 0.000138 0.002868 -0.001379 -0.000009 32 H 0.000000 -0.000000 -0.000000 0.000003 0.005212 -0.047008 33 H -0.000000 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-0.000000 0.000000 -0.000001 0.001154 -0.000221 -0.000000 35 H 0.000000 -0.000000 -0.000000 0.000000 -0.000021 0.000000 36 H 0.001479 -0.000000 0.000000 -0.000005 0.000000 -0.000000 37 H 0.529976 -0.003940 0.000015 -0.000125 0.000000 -0.000000 38 H -0.003940 0.512264 -0.000121 0.000014 -0.000000 0.000000 39 H 0.000015 -0.000121 0.513236 -0.003936 0.000000 -0.000000 40 H -0.000125 0.000014 -0.003936 0.523289 -0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 -0.000000 0.505237 -0.000110 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000110 0.510507 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000009 -0.004447 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000023 0.000000 45 H -0.000000 0.000000 0.000000 -0.000002 -0.000014 0.000000 46 H 0.000000 -0.000000 -0.000000 0.000063 0.000041 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000156 -0.001017 0.000142 0.002548 -0.000231 2 F -0.000233 0.012476 0.000141 -0.000005 -0.000001 0.000037 3 F -0.000017 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003239 -0.002236 0.010689 0.000186 0.000006 5 N -0.000000 -0.033387 -0.034300 -0.000002 0.000001 -0.000000 6 N 0.000000 0.002842 0.004433 -0.000000 -0.000000 -0.000000 7 N 0.000000 0.000121 -0.000212 0.000000 0.000000 -0.000000 8 N 0.000000 0.000202 0.002579 0.004338 -0.000275 0.000113 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000218 0.000049 -0.000000 -0.000000 -0.000000 11 C -0.000003 -0.000411 0.003895 -0.000000 -0.000000 0.000001 12 C 0.000006 0.375918 0.383302 0.000422 -0.000071 0.000053 13 C -0.000123 -0.032371 -0.034543 -0.007014 0.004677 -0.008907 14 C 0.000001 0.001111 -0.009218 -0.035905 -0.031000 -0.030977 15 C 0.000001 -0.000091 0.000018 0.390590 0.388935 0.386844 16 C -0.000000 0.000375 0.004651 -0.008612 -0.003308 0.005811 17 C 0.000000 -0.000000 -0.000085 -0.000005 -0.000098 0.000001 18 C -0.000000 -0.000012 0.000726 0.000054 -0.000035 -0.000000 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C -0.000000 -0.000000 -0.000038 -0.000007 0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000001 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000007 0.000000 0.000000 26 C 0.005595 -0.009167 0.005798 -0.001876 0.000065 0.007761 27 C 0.000233 -0.000185 -0.000080 0.000459 0.000015 0.000079 28 C 0.002611 0.000010 0.000000 0.000001 0.000001 -0.000092 29 C -0.026791 -0.000013 -0.000000 -0.000001 -0.000000 -0.000018 30 C 0.367510 0.000296 -0.000001 0.000004 -0.000000 -0.000065 31 C -0.027039 0.000619 0.000070 0.000053 0.000056 0.001244 32 H 0.000000 0.000004 -0.000015 -0.000000 -0.000000 -0.000000 33 H 0.000021 0.000701 -0.000071 -0.000000 0.000000 0.000000 34 H -0.000000 0.000054 0.002777 0.000181 -0.000051 -0.000035 35 H 0.000005 0.000819 0.000107 0.004634 -0.003312 -0.003216 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 -0.000002 0.000063 0.000000 -0.000000 41 H 0.000009 -0.000023 -0.000014 0.000041 0.000002 -0.000002 42 H -0.004447 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.508064 0.000003 -0.000000 0.000000 -0.000000 -0.000001 44 H 0.000003 0.518474 -0.018269 -0.000011 -0.000001 -0.000006 45 H -0.000000 -0.018269 0.519268 -0.000011 -0.000002 -0.000002 46 H 0.000000 -0.000011 -0.000011 0.551044 -0.026162 -0.025177 47 H -0.000000 -0.000001 -0.000002 -0.026162 0.550574 -0.025001 48 H -0.000001 -0.000006 -0.000002 -0.025177 -0.025001 0.550610 Mulliken charges: 1 1 S 0.328744 2 F -0.302259 3 F -0.310514 4 O -0.615424 5 N -0.297645 6 N -0.292828 7 N -0.530840 8 N -0.533367 9 N -0.519095 10 C 0.190635 11 C 0.277426 12 C -0.090668 13 C 0.262250 14 C -0.153272 15 C -0.341145 16 C 0.063678 17 C -0.384769 18 C 0.252180 19 C 0.262067 20 C 0.068868 21 C -0.152706 22 C -0.110800 23 C 0.039983 24 C -0.107145 25 C -0.143880 26 C -0.037745 27 C -0.175412 28 C 0.344798 29 C -0.176393 30 C -0.170573 31 C 0.307869 32 H 0.163483 33 H 0.184841 34 H 0.363036 35 H 0.157553 36 H 0.207999 37 H 0.159824 38 H 0.174828 39 H 0.174128 40 H 0.164514 41 H 0.176383 42 H 0.172235 43 H 0.174594 44 H 0.176745 45 H 0.172309 46 H 0.142081 47 H 0.142258 48 H 0.141171 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.328744 2 F -0.302259 3 F -0.310514 4 O -0.252389 5 N -0.297645 6 N -0.292828 7 N -0.530840 8 N -0.533367 9 N -0.519095 10 C 0.354118 11 C 0.462267 12 C 0.258386 13 C 0.262250 14 C 0.004281 15 C 0.084364 16 C 0.063678 17 C -0.176770 18 C 0.252180 19 C 0.262067 20 C 0.068868 21 C 0.007118 22 C 0.064028 23 C 0.039983 24 C 0.066983 25 C 0.020633 26 C -0.037745 27 C 0.000971 28 C 0.344798 29 C -0.004158 30 C 0.004022 31 C 0.307869 Electronic spatial extent (au): = 99945.5906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2034 Y= 0.6744 Z= -2.8069 Tot= 11.5694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3953 YY= -193.7053 ZZ= -227.2099 XY= -92.7909 XZ= -83.5096 YZ= -4.8622 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0415 YY= 12.7315 ZZ= -20.7731 XY= -92.7909 XZ= -83.5096 YZ= -4.8622 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.6797 YYY= -5046.2018 ZZZ= -3828.7999 XYY= -967.4119 XXY= -1658.8934 XXZ= -1187.3598 XZZ= -934.3236 YZZ= -1525.3395 YYZ= -1179.0393 XYZ= -525.6529 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3985.7519 YYYY= -92578.8231 ZZZZ= -57959.6054 XXXY= -2103.3570 XXXZ= -2647.8424 YYYX= -11342.9241 YYYZ= -26733.1260 ZZZX= -11691.8608 ZZZY= -23452.8722 XXYY= -15948.9058 XXZZ= -10618.1980 YYZZ= -21363.5414 XXYZ= -8282.1280 YYXZ= -4674.5782 ZZXY= -5090.0631 N-N= 3.126892435647D+03 E-N=-1.045384237772D+04 KE= 1.782428350060D+03 It takes a long time to grow an old friend. -- John Leonard Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Tue Jan 9 20:53:52 2024. Job cpu time: 2 days 4 hours 33 minutes 47.2 seconds. Elapsed time: 0 days 13 hours 10 minutes 7.4 seconds. File lengths (MBytes): RWF= 389 Int= 0 D2E= 0 Chk= 29 Scr= 1